HMDB0070062 RDKit 3D TG(a-25:0/i-12:0/a-13:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 7.2161 0.1946 4.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 -1.0028 4.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -2.0425 4.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1733 -2.4590 4.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 -3.1741 5.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5212 -3.9437 3.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 -5.0369 4.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -5.8617 3.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -4.9909 2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 -5.8094 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -6.8233 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 -6.0771 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -6.9174 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -6.1415 2.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -5.5930 3.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -4.7534 4.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -4.3124 5.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -3.4204 5.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6999 -2.1569 5.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 -1.1226 5.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 0.1310 4.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 1.1865 4.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 2.4336 3.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 3.5124 3.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 4.7603 2.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 5.7349 3.6956 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 4.9622 1.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 6.2375 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 6.4595 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6802 5.9262 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 4.5272 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 3.9344 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 4.6678 -0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 2.4491 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 2.1254 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 0.7254 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0411 -0.0961 -2.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -0.4893 -2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -1.2404 -3.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 -0.6417 -5.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -0.0811 -5.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 0.3771 -7.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 1.4288 -7.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 0.9761 -7.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 1.4932 -9.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 6.2148 -1.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 7.1337 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 8.3311 -1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5627 6.8475 -3.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 5.4401 -3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 5.0814 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3194 3.7134 -1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 2.5856 -1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 2.6306 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2315 1.5878 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 0.1909 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 -0.7889 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 -0.6366 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -0.9969 -2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0702 0.1253 3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 1.0972 3.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5697 0.3929 5.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 -0.6507 4.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3239 -1.3677 2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8786 -1.5029 5.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4590 -3.4128 5.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9001 -1.7079 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2712 -2.4797 3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 -3.8999 5.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 -2.8722 5.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 -4.3465 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -3.2400 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 -4.6048 4.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -5.7169 5.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -6.4440 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -6.5743 3.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3338 -4.2826 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -4.3313 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -5.1213 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 -6.3197 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -7.3107 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -7.5220 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -5.3098 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -5.4570 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -7.8497 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 -7.3112 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -6.7625 2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 -5.3265 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -4.9593 3.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -6.3837 4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1291 -3.8758 3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -5.3358 4.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 -5.2650 6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -3.9067 6.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -3.9013 5.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -3.0837 6.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -1.7092 5.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 -2.3535 4.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -0.8148 6.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7212 -1.4967 4.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 -0.0868 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 0.5098 5.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 1.4298 5.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 0.8641 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 2.7704 4.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 2.2017 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 3.0767 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 3.6993 4.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 6.4516 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 6.9590 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 7.6091 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 6.1417 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 6.4477 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 2.2962 -2.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 1.8323 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 2.8072 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 2.4973 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 0.1198 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7078 0.6362 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 0.3025 -3.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -1.0903 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 0.2373 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5721 -1.3058 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -2.1768 -3.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -1.7777 -3.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 0.1062 -5.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -1.4348 -5.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -0.7425 -5.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.9029 -5.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -0.5053 -7.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2259 2.3655 -7.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 1.0910 -8.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 1.7339 -6.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 1.8629 -6.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 0.2808 -7.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 1.0506 -9.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 2.5996 -9.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1727 1.1605 -9.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 7.5525 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 7.1699 -4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 4.7053 -3.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8770 5.4290 -3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 5.2493 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 5.7916 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 3.5843 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1575 3.5685 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 2.7876 -2.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 1.6846 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 2.6276 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 3.6649 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 1.9614 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 1.6671 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3038 -0.2714 -0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 0.1090 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0168 -1.8154 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 0.2051 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3535 -0.6381 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1515 -1.5439 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 0.0082 -3.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -1.6426 -2.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -1.4786 -3.0419 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 42 44 1 0 44 45 1 0 29 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 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 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 22103 1 0 22104 1 0 23105 1 0 23106 1 0 24107 1 0 24108 1 0 28109 1 0 28110 1 0 29111 1 1 30112 1 0 30113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 43131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 45138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END