NPASS Compound

Natural Product: NPC600735

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 417424 0 0 0 0 0 0 0 0999 V2000 2.6287 -10.9264 5.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 -9.4508 5.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8671 -8.7409 4.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3699 -8.8995 4.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -7.2040 4.5991 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1595 -6.6672 3.4051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -6.6831 2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 -7.3118 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -6.0543 0.9037 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8093 -4.5234 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -3.8235 -0.4692 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6459 -4.2191 -0.4395 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 -2.8717 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 -1.7165 -0.7354 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8711 -2.3106 -2.0616 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 -1.5490 -3.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 -0.3352 -3.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6705 -2.2161 -4.6075 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9112 -3.0113 -4.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9760 -3.7005 -6.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1121 -2.0865 -4.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5391 -1.1655 -5.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4356 -0.3173 -5.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 -0.5342 -4.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0813 0.7255 -6.6995 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1183 1.7018 -7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 1.2873 -7.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2060 2.4865 -8.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5787 3.4408 -7.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 4.0539 -6.4493 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 1.5333 -5.9551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 1.0803 -5.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0336 -6.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 1.7649 -4.9121 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1986 1.8537 -3.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 2.6111 -3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 4.0054 -3.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 2.0218 -3.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 0.9582 -4.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 1.4761 -4.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 2.6257 -3.9192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9133 0.6307 -4.3278 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2364 0.1288 -5.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 1.1617 -6.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 2.1863 -6.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 3.0946 -7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 2.4022 -8.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9923 1.1243 -3.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 0.9680 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 0.6001 -1.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 1.2153 -1.2766 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4310 1.7297 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 0.5599 -3.4005 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 -1.4047 -2.7686 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4017 -2.0018 -2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0570 -1.9305 -3.9929 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8752 -0.8185 -4.2468 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9908 0.3786 -3.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5412 0.4356 -2.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6387 1.6170 -4.0964 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6933 2.1030 -5.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6335 0.9980 -6.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7244 2.6500 -3.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3502 3.9790 -3.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7991 4.3454 -4.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5778 5.0081 -2.1746 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0352 5.4344 -2.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2144 6.0206 -3.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6235 6.4183 -3.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4558 5.4673 -4.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1158 7.6961 -3.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6756 6.1068 -2.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7823 6.4480 -1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8925 5.7490 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7449 7.5099 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0668 7.4990 -0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 8.3333 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 9.1552 -0.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 8.2000 1.7050 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6053 8.5143 2.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 8.3572 4.3559 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 6.3135 4.7911 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4280 5.3809 5.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9994 3.9892 5.4735 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2946 4.0496 6.7654 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 2.8752 7.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9187 1.9365 6.9402 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 2.5390 8.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0021 1.1487 9.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 0.3776 10.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 0.9016 11.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 -1.0855 10.1965 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4724 -1.1158 10.3001 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9341 -2.5644 10.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9057 -0.4275 11.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4149 -0.4147 11.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3716 -1.8297 11.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -2.4057 11.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -2.0308 9.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -3.3251 11.8030 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3355 -3.2118 13.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -4.2725 13.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -3.5505 13.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 -3.2417 11.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2783 -4.1720 10.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 -5.1018 10.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -4.0539 10.0833 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3665 -2.6207 9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7233 -2.4867 9.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -5.0021 9.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -5.6488 9.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 -5.4132 10.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -6.5352 8.3162 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9004 -5.9549 8.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -5.7405 9.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -6.7794 7.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -6.8207 5.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -6.4815 5.7378 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 3.5556 4.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 3.8599 4.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1266 2.8028 3.3654 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 2.4216 2.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3486 1.1837 3.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 1.4969 4.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 1.8964 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 1.5094 1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 1.7980 -0.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 9.1390 1.9361 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0526 8.7546 2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 7.5231 2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 9.6724 2.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9972 10.9080 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 10.4592 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 9.0267 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3666 9.0810 1.9531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 8.7666 2.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 8.9613 4.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 8.2691 2.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7295 9.3908 3.1500 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5197 10.5937 2.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 9.8447 4.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 10.9343 4.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1997 7.8982 1.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 6.7728 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 6.1388 2.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 6.4292 -0.1005 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4937 6.2192 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 5.3858 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 5.7084 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 6.9541 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1346 4.9394 0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1070 5.5303 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4907 6.9347 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4961 7.4411 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7116 6.6933 -1.7765 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7350 7.0584 -2.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4339 7.6348 -3.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1098 6.7958 -2.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0069 3.5186 -0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0166 2.6136 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0353 3.1890 0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1235 1.1769 -0.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0646 0.9678 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3893 1.5572 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3483 0.8857 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6158 1.3945 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9960 2.5904 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2690 3.1384 -0.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0171 3.2383 -1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7435 2.7529 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8947 0.5096 -0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8306 -0.8831 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8692 -1.5031 -0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4895 -3.2520 -4.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6652 -3.5632 -4.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5715 -4.2257 -4.8743 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8804 -5.5379 -5.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2885 -5.5031 -6.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 -4.9056 -7.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6393 -4.9213 -7.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7890 -6.5281 -5.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0705 -7.7077 -5.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -6.3297 -4.9447 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 -7.3740 -4.9173 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3924 -7.3330 -5.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -7.4202 -7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -8.6955 -7.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 -8.8250 -9.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 -7.7035 -9.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 -7.8105 -11.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4286 -6.4393 -9.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -6.2863 -8.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -7.5545 -3.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1518 -6.9429 -2.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 -8.4276 -3.3491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -8.6579 -2.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2445 -10.1437 -1.7181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5542 -11.0305 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -10.3914 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -11.9152 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -8.1951 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -8.4534 -0.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -7.4111 -2.7667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -6.7943 -3.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -5.8270 -4.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -6.4571 -3.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4396 -7.1376 -2.5483 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8228 -6.1963 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -4.9888 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 -6.6512 -0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 -11.5030 4.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -11.0899 5.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 -11.3277 6.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 -9.0641 6.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -9.4005 5.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -9.1375 3.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9361 -8.1243 4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -9.9003 4.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 -8.9814 5.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -7.1613 4.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 -6.2702 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -6.1558 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -4.2234 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -4.2287 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6546 -3.1375 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1952 -2.5309 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7819 -1.0668 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2257 -3.2779 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7043 -2.8276 -4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 -3.7605 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1191 -4.4208 -6.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9244 -4.2817 -6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9572 -2.9236 -6.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -1.4174 -3.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 -1.5700 -5.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9970 -2.7244 -4.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3236 -1.1200 -6.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.2493 -7.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 2.5179 -7.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 2.1964 -6.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 0.7805 -6.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 0.6765 -8.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 2.1147 -8.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6429 3.0335 -8.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0690 2.8449 -6.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2976 4.2148 -7.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5799 4.4500 -5.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9973 4.8023 -7.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3205 2.5013 -5.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5872 2.7900 -5.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2912 0.7845 -3.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4171 2.3782 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 4.5040 -3.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 4.5847 -3.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5453 0.0018 -5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 -0.2927 -3.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -0.4627 -5.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.5613 -5.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 0.6559 -7.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 1.6912 -6.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 1.8452 -6.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 2.9054 -5.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 3.8850 -7.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 3.6465 -7.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2128 1.4520 -8.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 2.5757 -9.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7589 1.6463 -3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 0.1312 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 2.7202 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3398 1.6139 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9355 -1.5259 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4362 -3.1099 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 -1.7121 -4.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5165 -0.8852 -5.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5710 1.4931 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7268 2.3835 -4.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2850 2.8496 -5.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9756 1.1797 -7.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1060 2.4001 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5170 4.5486 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6282 4.5009 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4206 6.0916 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5207 6.8904 -3.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9838 5.2829 -4.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8546 7.9389 -4.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6509 6.6409 -3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 7.4446 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2515 8.5152 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3843 6.8165 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 7.1389 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 7.8826 2.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 9.5775 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9266 5.8249 6.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1120 5.4497 4.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7470 3.2208 5.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 4.8702 7.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 2.7769 8.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1100 3.1868 9.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 0.6191 8.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -1.4935 9.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9584 -0.6490 9.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 -3.1561 9.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -2.9709 11.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0218 -2.5583 10.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5253 0.6096 11.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5070 -0.9987 12.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7629 -1.3331 12.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7694 0.4425 12.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8999 -0.2961 10.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 -1.9467 12.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 -4.3579 11.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -2.2307 13.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -3.9433 13.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 -5.2087 13.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3042 -4.3170 14.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 -2.6309 14.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4902 -4.2647 14.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 -3.9966 13.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -2.4844 11.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -4.0760 10.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -1.9444 10.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -2.4166 8.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -2.5355 10.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 -5.2804 8.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -7.5371 8.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -6.7650 7.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8465 -5.0163 7.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7972 -6.6202 9.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 -6.9425 7.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0923 2.4973 3.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 3.1469 2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 0.8884 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 0.3503 3.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 1.8328 4.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 2.2299 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 10.1360 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 10.0011 3.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 11.2964 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 11.7083 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 10.4383 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 11.0754 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 8.7320 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 8.3828 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 7.4676 3.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 8.9445 3.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 10.3111 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 11.1369 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 11.2756 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 9.0294 5.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 10.3725 4.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 11.1572 5.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 10.6290 4.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 11.8866 4.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 8.4064 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 7.4175 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 7.0565 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 6.3330 -2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0261 5.2328 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 4.4182 -0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7323 5.0077 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0231 4.9159 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7253 5.4045 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9696 7.1096 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6317 7.6402 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9802 7.4004 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7353 8.4781 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8399 5.9032 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4746 7.8649 -4.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6156 7.1703 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6603 6.1844 -3.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 3.1469 -0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6812 0.6189 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5341 1.3682 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1709 -0.1122 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0939 -0.0659 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3747 0.8767 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0734 2.5556 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2425 4.1900 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 3.2921 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 1.0282 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5956 -3.9283 -4.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7710 -5.8853 -4.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3547 -6.5863 -7.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9874 -5.4968 -8.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -4.8201 -7.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4848 -3.8805 -8.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0310 -5.2450 -8.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4125 -5.2934 -6.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6167 -3.8021 -7.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 -5.3741 -4.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 -8.3355 -5.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -6.3769 -5.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 -8.1515 -5.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -9.5467 -7.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 -9.7998 -9.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 -8.4066 -11.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -5.5477 -10.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -5.2822 -7.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -8.9271 -4.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -8.1319 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -10.3402 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -11.9414 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 -10.5303 -3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 -11.3693 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -9.9511 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -10.1472 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1858 -12.1635 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5423 -12.1662 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -12.4566 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3591 -6.2630 -3.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -7.5572 -4.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 -4.7980 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7558 -5.8623 -5.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 -5.6327 -3.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -7.1784 -4.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 -8.0735 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 -7.7046 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 18 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 2 0 34 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 42 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 60 61 1 0 61 62 1 0 60 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 66 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 2 0 86 88 1 0 88 89 1 0 89 90 1 0 90 91 2 0 90 92 1 0 92 93 1 0 93 94 1 0 93 95 1 0 95 96 1 0 92 97 1 0 97 98 1 0 98 99 2 0 98100 1 0 100101 1 0 101102 1 0 101103 1 0 100104 1 0 104105 1 0 105106 2 0 105107 1 0 107108 1 0 108109 1 0 107110 1 0 110111 1 0 111112 2 0 111113 1 0 113114 1 0 114115 1 0 113116 1 0 116117 1 0 117118 2 0 84119 1 0 119120 2 0 119121 1 0 121122 1 0 122123 1 0 123124 1 0 122125 1 0 125126 2 0 125127 1 0 79128 1 0 128129 1 0 129130 2 0 129131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 1 0 135136 1 0 136137 2 0 136138 1 0 138139 1 0 139140 1 0 139141 1 0 141142 1 0 138143 1 0 143144 1 0 144145 2 0 144146 1 0 146147 1 0 146148 1 0 148149 1 0 149150 2 0 149151 1 0 151152 1 0 152153 1 0 153154 1 0 154155 1 0 155156 1 0 156157 2 3 156158 1 0 151159 1 0 159160 1 0 160161 2 0 160162 1 0 162163 1 0 163164 1 0 164165 2 0 165166 1 0 166167 2 0 167168 1 0 167169 1 0 169170 2 0 162171 1 0 171172 1 0 172173 2 0 56174 1 0 174175 2 0 174176 1 0 176177 1 0 177178 1 0 178179 1 0 178180 1 0 177181 1 0 181182 2 0 181183 1 0 183184 1 0 184185 1 0 185186 1 0 186187 2 0 187188 1 0 188189 2 0 189190 1 0 189191 1 0 191192 2 0 184193 1 0 193194 2 0 193195 1 0 195196 1 0 196197 1 0 197198 1 0 197199 1 0 199200 1 0 196201 1 0 201202 2 0 201203 1 0 203204 1 0 204205 1 0 205206 1 0 206207 1 0 207208 1 0 208209 2 0 208210 1 0 117 5 1 0 135131 1 0 170164 1 0 192186 1 0 207203 1 0 210 9 1 0 172 14 1 0 127 51 1 0 1211 1 0 1212 1 0 1213 1 0 2214 1 0 2215 1 0 3216 1 6 4217 1 0 4218 1 0 4219 1 0 5220 1 1 6221 1 0 9222 1 6 10223 1 0 10224 1 0 13225 1 0 13226 1 0 14227 1 6 15228 1 0 18229 1 1 19230 1 0 20231 1 0 20232 1 0 20233 1 0 21234 1 0 21235 1 0 21236 1 0 22237 1 0 25238 1 6 26239 1 0 26240 1 0 27241 1 0 27242 1 0 28243 1 0 28244 1 0 29245 1 0 29246 1 0 30247 1 0 30248 1 0 31249 1 0 34250 1 6 35251 1 0 35252 1 0 37253 1 0 37254 1 0 39255 1 0 42256 1 1 43257 1 0 43258 1 0 44259 1 0 44260 1 0 45261 1 0 45262 1 0 46263 1 0 46264 1 0 47265 1 0 47266 1 0 48267 1 0 51268 1 1 52269 1 0 52270 1 0 55271 1 0 55272 1 0 56273 1 6 57274 1 0 60275 1 6 61276 1 0 61277 1 0 62278 1 0 63279 1 0 66280 1 1 67281 1 0 67282 1 0 68283 1 0 68284 1 0 71285 1 0 72286 1 0 75287 1 0 75288 1 0 76289 1 0 79290 1 1 80291 1 0 80292 1 0 83293 1 0 83294 1 0 84295 1 1 85296 1 0 88297 1 0 88298 1 0 89299 1 0 92300 1 6 93301 1 6 94302 1 0 94303 1 0 94304 1 0 95305 1 0 95306 1 0 96307 1 0 96308 1 0 96309 1 0 97310 1 0 100311 1 1 101312 1 0 102313 1 0 102314 1 0 102315 1 0 103316 1 0 103317 1 0 103318 1 0 104319 1 0 107320 1 1 108321 1 0 108322 1 0 109323 1 0 110324 1 0 113325 1 1 114326 1 0 114327 1 0 115328 1 0 116329 1 0 121330 1 0 122331 1 6 123332 1 0 123333 1 0 124334 1 0 127335 1 0 128336 1 0 131337 1 1 132338 1 0 132339 1 0 133340 1 0 133341 1 0 134342 1 0 134343 1 0 138344 1 1 139345 1 1 140346 1 0 140347 1 0 140348 1 0 141349 1 0 141350 1 0 142351 1 0 142352 1 0 142353 1 0 143354 1 0 146355 1 6 147356 1 0 147357 1 0 147358 1 0 148359 1 0 151360 1 1 152361 1 0 152362 1 0 153363 1 0 153364 1 0 154365 1 0 154366 1 0 155367 1 0 157368 1 0 158369 1 0 158370 1 0 159371 1 0 162372 1 1 163373 1 0 163374 1 0 165375 1 0 166376 1 0 168377 1 0 169378 1 0 170379 1 0 171380 1 0 176381 1 0 177382 1 1 178383 1 0 179384 1 0 179385 1 0 179386 1 0 180387 1 0 180388 1 0 180389 1 0 183390 1 0 184391 1 6 185392 1 0 185393 1 0 187394 1 0 188395 1 0 190396 1 0 191397 1 0 192398 1 0 195399 1 0 196400 1 1 197401 1 1 198402 1 0 198403 1 0 198404 1 0 199405 1 0 199406 1 0 200407 1 0 200408 1 0 200409 1 0 204410 1 0 204411 1 0 205412 1 0 205413 1 0 206414 1 0 206415 1 0 207416 1 1 210417 1 0 M END

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC600735 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	25870
0.1-0.2	23114
0.2-0.3	661
0.3-0.4	137
0.4-0.5	35
0.5-0.6	12
0.6-0.7	6
0.7-0.8	0
0.8-0.85	2
0.85-0.9	6
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9254	High Similarity	NPC477639
0.9248	High Similarity	NPC609634
0.8978	High Similarity	NPC610535
0.8705	High Similarity	NPC477631
0.8643	High Similarity	NPC477638
0.8611	High Similarity	NPC600998
0.8611	High Similarity	NPC610817
0.8611	High Similarity	NPC611186
0.8367	Intermediate Similarity	NPC477630
0.8182	Intermediate Similarity	NPC477636
0.773	Intermediate Similarity	NPC603072
0.7708	Intermediate Similarity	NPC607485
0.7589	Intermediate Similarity	NPC604370
0.7589	Intermediate Similarity	NPC610870
0.7292	Intermediate Similarity	NPC606505
0.7222	Intermediate Similarity	NPC477637
0.72	Intermediate Similarity	NPC610952
0.7115	Intermediate Similarity	NPC610649
0.7105	Intermediate Similarity	NPC609988
0.7078	Intermediate Similarity	NPC601264
0.6807	Remote Similarity	NPC610704
0.671	Remote Similarity	NPC608521
0.625	Remote Similarity	NPC607892
0.6167	Remote Similarity	NPC607866
0.6133	Remote Similarity	NPC605666
0.6024	Remote Similarity	NPC605177
0.5988	Remote Similarity	NPC611013
0.5912	Remote Similarity	NPC600580
0.5912	Remote Similarity	NPC605764
0.5912	Remote Similarity	NPC605765
0.5828	Remote Similarity	NPC603135
0.5783	Remote Similarity	NPC600008
0.5783	Remote Similarity	NPC600634
0.5783	Remote Similarity	NPC603103
0.5783	Remote Similarity	NPC604252
0.569	Remote Similarity	NPC611556
0.5183	Remote Similarity	NPC608676
0.5086	Remote Similarity	NPC607277

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC600735 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4750
0.1-0.2	4358
0.2-0.3	42
0.3-0.4	0
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data