HMDB0065198 RDKit 3D TG(i-21:0/i-17:0/12:0) 161160 0 0 0 0 0 0 0 0999 V2000 0.3282 6.5553 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 7.5704 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 7.6044 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 6.2076 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6914 6.1104 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 4.6673 2.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 4.4587 3.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 3.0091 3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3166 2.7570 4.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4705 1.3125 5.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 0.4436 3.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -0.9955 4.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 -1.4674 5.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -1.8710 3.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 -3.2646 3.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6626 -3.7599 1.8058 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9313 -5.2085 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -5.8623 0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 -6.0365 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 -5.5267 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 -6.7754 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 -6.7181 -1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -5.4882 -2.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -4.3353 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -3.2023 -2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -1.9938 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1633 -2.2192 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -0.9462 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -1.0168 1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4532 -2.1542 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -1.9840 3.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8393 -3.0683 4.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 -4.4259 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 -5.5646 4.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -5.6696 5.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 -5.6727 5.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0828 -4.4095 4.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5893 -4.4694 4.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9313 -5.5939 3.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3839 -4.4168 5.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1255 -2.9622 0.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -2.0549 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 -2.0053 0.6771 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -1.1642 -0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 0.2591 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 1.2947 -1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5773 1.0139 -2.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6508 2.1359 -3.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 1.8498 -5.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 1.5800 -4.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 2.6810 -3.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 2.2463 -3.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 1.9779 -4.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 1.4837 -3.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 2.4146 -2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 3.7332 -3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 4.6712 -2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 5.9785 -3.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 4.9062 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 6.3966 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 6.9977 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 5.6199 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 7.2347 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 8.5725 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 7.9253 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 8.3157 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 5.9239 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 5.5259 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 6.7937 2.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 6.4061 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 4.4799 3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 3.9598 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9053 4.7234 2.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 5.0849 4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 2.3986 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 2.7895 4.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 3.4383 5.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1609 3.0196 3.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 1.1004 5.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 1.1822 5.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 0.8778 3.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 0.5214 3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -3.7298 3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -3.5650 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -3.5481 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -5.6943 2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 -5.4567 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 -6.5535 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 -7.8946 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -7.1677 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -7.5102 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -5.6774 -2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -5.2022 -3.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -4.0253 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -4.5570 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -3.6075 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -3.0541 -3.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8671 -1.7208 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3183 -1.1159 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 -3.0420 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 -2.3897 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -0.1106 -0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3824 -0.7313 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -1.0493 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 -0.0339 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -3.1293 1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -1.9851 2.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 -1.0157 3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 -1.8911 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5894 -2.8477 4.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 -3.0647 4.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 -4.3691 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -4.6453 2.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -6.4904 3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 -5.8084 4.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 -6.6337 6.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 -4.8908 6.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 -5.8740 5.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8530 -6.5093 4.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 -4.1630 3.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9652 -3.5468 5.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8106 -3.5185 3.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0150 -5.9128 2.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7198 -5.2817 2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3009 -6.4288 3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8652 -5.3909 5.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6820 -4.2157 6.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1203 -3.5660 5.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -1.2790 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 -1.5248 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 0.1881 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.5287 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 2.2495 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4825 1.3882 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.8153 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0141 0.0758 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 3.1104 -3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 2.2379 -4.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 2.6944 -5.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 0.9512 -5.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 0.6299 -4.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 1.5397 -5.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 2.8930 -2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 3.6055 -4.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 3.0128 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 1.2778 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 2.8920 -5.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 1.1897 -5.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6843 0.5130 -3.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 1.2325 -4.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 2.5732 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 2.0063 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 4.2602 -3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 3.5631 -4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5650 4.2330 -2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 5.8703 -3.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 6.7957 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 6.2620 -4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2465 4.2759 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 5.9418 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 4.7316 -1.4593 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 2 0 12 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 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 38 40 1 0 16 41 1 0 41 42 1 0 42 43 2 0 42 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 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 3 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 15 83 1 0 15 84 1 0 16 85 1 1 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 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 39123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 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