HMDB0099860 RDKit 3D TG(i-14:0/16:0/8:0) 125124 0 0 0 0 0 0 0 0999 V2000 6.2087 -3.0040 4.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 -2.0061 5.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -2.1081 6.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -1.8711 5.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -0.4927 4.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -0.4055 4.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 0.8990 3.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 1.2222 2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 2.5204 1.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 2.5217 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 1.5421 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 1.2881 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 2.3993 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 3.4307 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 3.0562 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6351 1.9967 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5117 1.0901 -0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 1.6909 1.4181 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 0.6365 2.1954 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2701 1.0346 3.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3454 1.8796 3.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 1.5353 3.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 0.3787 2.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7751 2.4226 3.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0876 3.4109 2.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4745 3.0451 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4549 2.3451 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0578 2.0676 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 1.3587 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 1.1347 -3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 -0.4658 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.0703 1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 -2.0876 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -2.4359 2.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -2.8017 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -3.9055 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 -4.7647 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -4.1816 -2.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 -3.5238 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -3.0366 -2.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 -2.0105 -3.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -0.7429 -3.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 0.3371 -3.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.1466 -4.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 1.4195 -5.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 1.8221 -6.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 1.3528 -5.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1870 -3.5652 4.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 -2.4433 3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 -3.7830 4.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1786 -2.2160 5.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 -0.9688 4.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -1.2507 7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0882 -3.0601 6.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -1.8889 6.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 -2.6117 4.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 -0.4662 4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 0.3247 5.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5956 -0.5442 5.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 -1.2622 3.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.7156 4.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 0.8548 3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 0.3986 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1838 1.2713 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 3.2874 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 2.8191 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 2.4169 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 3.5523 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.5230 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 1.7411 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 0.5090 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 0.7286 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 2.8751 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 1.9440 -2.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 4.0358 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 4.2273 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 3.9867 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 2.9371 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 0.1203 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5538 0.0768 4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 1.4183 4.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6736 3.0212 4.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7367 1.8412 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 4.1623 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1742 4.1267 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4444 2.4368 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 3.9833 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 1.3781 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 2.9785 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9334 1.4146 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3392 3.0471 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8158 0.3511 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1791 1.9613 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4034 0.2140 -4.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5937 2.0093 -4.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8710 1.0442 -3.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8593 -0.1222 2.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -1.2834 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -3.1494 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -2.0931 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 -3.4081 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -4.5302 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -5.3325 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 -5.6172 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 -5.0425 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -3.5308 -2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -4.2495 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.6655 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 -2.5233 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5712 -3.9155 -3.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -2.5086 -4.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.8292 -4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -1.0111 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 -0.3416 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 0.7370 -4.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 1.2332 -3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -0.0140 -3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -0.7318 -5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 2.2881 -4.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 2.7987 -6.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 1.9536 -7.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 1.0404 -6.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 1.4398 -5.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 0.4118 -6.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 2.1803 -6.6436 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 19 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 19 79 1 6 20 80 1 0 20 81 1 0 24 82 1 0 24 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 27 89 1 0 28 90 1 0 28 91 1 0 29 92 1 0 29 93 1 0 30 94 1 0 30 95 1 0 30 96 1 0 31 97 1 0 31 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 46120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 47125 1 0 M END