HMDB0070341 RDKit 3D TG(i-24:0/17:0/i-13:0) 173172 0 0 0 0 0 0 0 0999 V2000 4.9562 3.1826 -3.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 2.2253 -4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 3.0777 -5.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 2.1933 -6.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 2.7603 -6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 3.6667 -6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 4.9919 -6.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 5.8043 -5.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 5.0357 -4.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 5.8751 -4.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 5.3899 -3.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 4.9450 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 3.6870 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 3.3233 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 4.3660 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 3.8167 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 4.7660 2.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 5.8864 1.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 4.4629 3.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 5.4346 4.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2962 5.6818 5.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 4.4095 6.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 4.1009 7.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 4.9875 7.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 2.7464 7.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 1.7279 7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 1.5980 5.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 0.5303 5.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 0.4175 3.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 -0.6242 2.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 -0.6449 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -1.7072 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -1.6923 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -2.7004 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -2.5768 -1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 -3.4339 -2.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -4.8998 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -5.5765 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2037 -5.6676 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1489 -6.6997 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0786 -6.9020 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -5.9326 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -5.8804 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 -5.6484 -1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -5.6740 -2.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -4.5653 -2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7837 -5.3146 -4.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 4.8566 4.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 4.2782 3.7571 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 3.7421 4.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 3.8031 5.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4103 3.0759 3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 2.9429 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 2.2342 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 0.8365 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 0.0222 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1965 -1.3776 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 -2.0748 2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 -3.4680 2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4202 -3.6961 3.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 -3.2117 5.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -3.5669 6.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -1.7685 5.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 4.2162 -3.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9895 3.0908 -3.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 2.8520 -2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 1.5350 -3.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 1.6823 -5.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 3.7483 -5.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 3.6690 -4.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 1.4611 -6.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 1.5023 -5.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.8699 -7.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 3.2672 -7.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 3.8487 -7.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 3.0749 -5.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 5.0055 -5.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 5.6033 -6.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 5.8803 -6.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4797 6.7986 -5.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8273 4.9506 -3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 4.0692 -4.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2764 6.8646 -3.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 6.2609 -5.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 4.5045 -3.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 6.1754 -3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 4.8308 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 5.8068 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 3.5042 -2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 2.8704 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1196 3.1315 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6568 2.3387 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 4.6068 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 5.3053 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 2.8309 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 3.6722 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2504 6.3834 3.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 6.4438 6.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 5.9433 5.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 2.3735 7.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 2.7950 8.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 1.8789 7.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 0.7557 7.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 1.2266 5.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 2.5397 5.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 -0.4637 5.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 0.7644 5.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 0.2004 3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 1.3956 3.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7888 -1.6453 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -0.4444 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 0.3581 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -0.8837 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 -2.7044 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4465 -1.5471 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -0.6498 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -1.8707 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -2.6687 -2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -3.7009 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -1.4958 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4267 -2.5878 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 -3.0485 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4768 -3.1464 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6102 -5.2194 -3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 -5.3081 -3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6424 -6.6006 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -5.0214 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 -6.1778 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 -4.7419 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -6.5105 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 -7.6660 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 -7.9201 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 -7.0807 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -6.1699 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -4.8821 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -5.0724 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -6.8156 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 -4.6319 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -6.4633 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -6.6627 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -4.0051 -2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -3.8303 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -4.9631 -1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 -5.7994 -4.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 -5.6857 -4.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 -4.2290 -4.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 5.7268 5.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 4.1308 5.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 2.0578 3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3658 3.5976 3.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 3.9854 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 2.4993 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 2.2532 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 2.8079 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9177 0.3758 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7358 0.9222 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 0.4980 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 0.0452 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 -1.4271 3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 -1.9241 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 -2.1627 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -1.4587 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -3.9500 2.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -3.9957 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -4.8014 4.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 -3.2710 4.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -3.8245 5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0898 -2.8604 6.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -3.4124 7.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -4.6139 6.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -1.1590 4.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -1.4068 6.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 -1.5595 4.6665 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 4 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 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 30 31 1 0 31 32 1 0 32 33 1 0 33 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 45 47 1 0 20 48 1 0 48 49 1 0 49 50 1 0 50 51 2 0 50 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 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 20 97 1 6 21 98 1 0 21 99 1 0 25100 1 0 25101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 47144 1 0 47145 1 0 47146 1 0 48147 1 0 48148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END