HMDB0099487 RDKit 3D TG(14:0/i-13:0/16:0) 140139 0 0 0 0 0 0 0 0999 V2000 4.9423 -2.5886 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -1.8787 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 -0.4389 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 0.2891 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 0.2554 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 1.0143 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 0.9136 -2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 1.6298 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 1.5007 -3.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 2.2076 -3.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7987 1.7656 -2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 0.4260 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5126 -0.7689 -2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 -2.0326 -1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 -3.2114 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2102 -3.2006 -1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 -2.9294 -1.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -3.4596 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -3.3941 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -3.6144 2.1326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6882 -5.0006 2.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -5.8765 1.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -5.8794 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -4.9883 1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -6.8896 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -6.2605 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -7.2136 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5157 -6.6595 -2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -5.4751 -3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 -4.8595 -4.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -3.7203 -4.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -2.8717 -5.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -3.4064 -6.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 -4.4498 -6.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 -4.0808 -5.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 -2.8393 -6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9303 -2.4515 -5.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -2.6116 2.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 -1.6320 3.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 -1.6958 3.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -0.5372 4.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0721 0.2565 4.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 1.4466 5.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 2.4855 4.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5074 3.6523 5.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 4.7719 5.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 5.9242 6.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 7.0678 5.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 8.2019 6.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1089 9.3764 5.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 9.0863 5.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 10.4424 6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -3.6145 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 -2.6522 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -2.0245 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -2.3915 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -1.9710 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 0.0180 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -0.3340 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -0.1210 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8009 1.3734 0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 0.8489 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 -0.7352 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 0.4415 -0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 2.0491 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 1.3315 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 -0.1777 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 2.7081 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 1.3069 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 2.1115 -4.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 0.4994 -3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 3.3053 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 2.0309 -4.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 2.0624 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6914 2.4932 -2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2450 0.2903 -2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 0.3497 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6191 -0.8031 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 -0.9247 -3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 -2.1161 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 -1.9580 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 -4.1625 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 -3.2390 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -4.0385 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4325 -2.3091 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -3.3949 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -5.0854 3.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -5.3191 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -7.8393 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 -7.0815 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -6.0183 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -5.3513 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -7.5539 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -8.1163 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 -6.3673 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 -7.4230 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -5.7716 -3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -4.6992 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 -5.6984 -4.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -4.5513 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 -4.1469 -5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 -3.0396 -3.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -2.0863 -6.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -2.1770 -5.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -2.5226 -7.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9498 -3.7587 -7.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 -5.4861 -6.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -4.5076 -7.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 -4.9007 -6.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 -4.0034 -4.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0703 -3.0603 -7.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9953 -1.9988 -6.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8834 -2.5348 -6.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8864 -1.3974 -5.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0681 -3.0903 -4.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 0.0913 3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -0.9723 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 0.4676 4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -0.4565 5.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 1.1715 6.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 1.9378 6.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 2.8353 4.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 2.0302 4.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 4.0169 6.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1416 3.2991 6.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 4.3721 4.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 5.1504 4.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 5.5759 6.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 6.2810 6.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 6.7340 4.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 7.4387 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 7.8644 7.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 8.5467 6.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 9.8266 4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 9.0097 5.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 8.2036 4.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 9.9432 4.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 10.2399 7.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9781 11.4203 6.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 10.5087 7.1580 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 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 20 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 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 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 19 84 1 0 19 85 1 0 20 86 1 6 21 87 1 0 21 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 37115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END