HMDB0070132 RDKit 3D TG(i-24:0/i-12:0/10:0) 149148 0 0 0 0 0 0 0 0999 V2000 5.5598 -1.4003 2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -0.8960 3.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 0.0515 4.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8429 1.2946 3.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 2.1749 2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 2.5952 3.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 3.4925 3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 2.9492 2.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 4.0582 2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 3.6877 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 3.9672 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 3.0269 1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 2.6462 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 1.8670 1.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3957 1.2345 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 0.2333 1.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -0.5670 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4448 -0.3542 -0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7369 -1.6547 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2933 -1.8517 2.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -2.0247 2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -3.0750 2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 -4.5173 2.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -5.2782 1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1634 -4.8184 1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 -5.5548 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0794 -4.9116 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -5.5558 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 -4.9060 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -3.4635 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -2.6386 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4801 -2.8370 -2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -2.7735 -3.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -3.8292 -4.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -5.1760 -4.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -6.2015 -4.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -6.4256 -4.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 -7.4089 -5.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -8.8127 -5.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -9.0696 -5.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -9.5056 -3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 2.5324 2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 2.1990 3.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 1.2136 3.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 2.8496 4.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 3.9523 5.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 5.2508 4.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 5.4028 3.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 6.8863 3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 7.1482 1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 6.7574 0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 7.1407 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 6.9158 -1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 7.7002 -2.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 5.4957 -2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -2.4040 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -0.7545 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -1.5461 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.4296 2.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -1.7637 3.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 0.2353 5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -0.5062 4.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5397 1.0742 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3839 1.9201 4.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 1.5678 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 3.0245 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 3.0584 4.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.6335 4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 4.4732 3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 3.8268 4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3863 2.6500 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 2.0902 2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 4.3659 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 4.9210 1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 1.9397 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 3.4634 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 0.9858 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 2.0531 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 0.8540 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8199 -1.3538 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7249 -2.6121 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6673 -0.9900 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 -2.7492 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 -2.2423 3.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 -1.0347 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -2.9564 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 -2.9637 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -4.7932 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -4.7891 3.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 -6.3598 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 -5.0748 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -4.9467 2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -3.7480 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -5.4321 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -6.6090 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -3.8243 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -4.9683 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 -6.6156 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -5.4696 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -5.4768 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -4.9941 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -3.0144 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 -3.2575 -1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 -2.4867 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -1.5615 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 -3.7742 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -2.0185 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -1.7961 -3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 -2.5920 -4.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -3.8135 -3.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -3.5572 -5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -5.5243 -3.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -5.0609 -4.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -7.1339 -4.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -5.9074 -6.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -6.5993 -3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -5.4349 -4.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7994 -6.9918 -6.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 -7.4362 -4.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6009 -9.3661 -5.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -9.9587 -6.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -9.3918 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 -8.2545 -6.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -9.1999 -3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -9.3189 -3.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -10.6142 -3.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 2.0224 5.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6257 3.2118 4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 3.5234 5.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6157 4.1541 6.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 5.8147 4.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 5.8605 5.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 5.0650 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 4.9326 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 7.3886 3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 7.3134 4.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 8.2477 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 6.6180 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 5.7087 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 7.3675 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 8.2212 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 6.5565 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 7.3473 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 7.4667 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 8.7704 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 7.4085 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 5.0972 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 5.4385 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 4.8496 -2.1481 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 2 0 10 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 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 39 40 1 0 39 41 1 0 14 42 1 0 42 43 1 0 43 44 2 0 43 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 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 13 75 1 0 13 76 1 0 14 77 1 1 15 78 1 0 15 79 1 0 19 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 40121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END