HMDB0065949 RDKit 3D TG(i-21:0/a-13:0/a-25:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 1.3060 -2.9581 1.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -1.6009 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 -1.6703 1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -2.6518 2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 -0.3151 1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8542 0.7770 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 2.0899 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 3.3241 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 3.5363 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 2.7336 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 3.2071 -3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 2.4675 -4.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 2.6303 -4.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 1.8580 -5.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 0.4102 -5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0841 -0.5183 -4.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -0.3033 -3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 0.6817 -2.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 0.9429 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 1.9213 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0421 1.2644 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 0.0675 -0.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5840 -0.6362 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8158 -1.7541 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -2.6506 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 -2.9453 -1.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 -3.1554 0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -3.9443 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -5.3828 1.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9673 -5.7948 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 -5.2935 -1.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 -5.1965 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 -5.6100 -0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 -4.6246 -2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -4.1680 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3259 -3.6703 -2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -3.1023 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4284 -2.6968 -3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7511 -2.0690 -3.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -1.7371 -4.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 -1.0838 -4.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 0.2914 -3.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9918 0.8839 -3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8668 2.2561 -2.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 3.1592 -3.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 4.5835 -3.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 4.8337 -2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2551 6.3542 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 6.6680 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 8.1752 -0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7159 8.5640 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 8.1027 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 10.0969 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -5.7839 1.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 -6.6354 2.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -7.0092 3.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -7.1155 3.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -6.7307 3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -7.2048 4.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 -6.6063 5.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 -5.0918 5.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9439 -4.5711 6.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -3.0639 7.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -2.4525 6.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 -0.9409 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -0.3750 5.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 -0.4268 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -0.8247 8.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -3.1802 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 -3.7634 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 -2.9963 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 -0.9273 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -1.3119 2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -1.9902 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -2.4525 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -2.5563 3.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 -3.7106 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 -0.3545 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -0.0556 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 0.5062 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 0.8323 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 2.0286 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 2.2143 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 3.5728 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 4.1843 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 3.4476 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 4.6397 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 2.9608 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.6538 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 3.1316 -3.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 4.3083 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 2.7913 -5.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 1.4042 -4.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 3.7062 -4.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 2.3707 -3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 2.1171 -5.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 2.3345 -6.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2096 0.1397 -5.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 0.0622 -6.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 -0.6932 -5.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -1.5540 -4.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.0137 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -1.2902 -2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 1.5796 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 0.0835 -3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 0.0202 -0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7006 1.4767 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 2.1452 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 2.8077 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 1.1014 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8444 2.0259 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -0.7083 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4998 0.3629 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 0.0824 -1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4139 -1.0349 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9737 -1.2697 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7449 -2.2858 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 -3.8096 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -3.4244 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9817 -5.9011 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 -5.6570 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 -6.9329 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -5.4547 -2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -3.8268 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -4.9321 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 -3.3029 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 -4.4921 -3.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -2.8724 -3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -2.1479 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 -3.8337 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.9838 -4.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -3.5519 -4.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -2.7720 -2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 -1.1292 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 -1.1078 -5.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7839 -2.6732 -5.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 -0.8531 -5.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4742 -1.6634 -3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 0.8534 -4.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 0.1815 -2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4960 0.1776 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 0.9593 -4.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 2.1390 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9065 2.5963 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1628 2.7638 -3.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7270 3.1019 -4.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5965 5.1841 -4.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0642 4.9990 -3.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2158 4.5228 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 4.4089 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 6.7587 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 6.8842 -2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 6.2384 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 6.3147 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 8.6668 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 8.5726 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 8.2454 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 8.6394 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 8.4192 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 7.0188 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 10.3906 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 10.5649 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 10.4911 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 -6.6984 4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 -8.2395 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -5.6513 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -7.2256 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -8.3089 4.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 -6.8982 3.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -6.9678 6.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 -6.9257 6.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 -4.7508 5.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -4.6751 4.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -4.9317 7.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 -4.9192 7.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 -2.8020 8.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 -2.6406 6.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 -2.8588 6.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -2.7258 5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 -0.6170 5.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -0.2104 4.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 0.5863 5.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 -1.1156 5.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 -0.7908 8.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 0.6784 7.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -1.8845 8.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3561 -0.5382 7.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 -0.2198 8.9912 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 1 0 8 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 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 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 29 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 65 67 1 0 67 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 28118 1 0 28119 1 0 29120 1 1 30121 1 0 30122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 50155 1 0 50156 1 0 51157 1 0 52158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 1 0 53163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 66181 1 0 66182 1 0 66183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END