HMDB0068855 RDKit 3D TG(i-22:0/a-13:0/13:0)[rac] 155154 0 0 0 0 0 0 0 0999 V2000 6.6138 -3.7965 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -3.2966 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4184 -1.8241 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -1.2800 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 -1.3264 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -2.5347 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 -3.0226 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 -4.3071 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 -4.8708 3.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 -3.9015 4.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -4.4616 5.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 -5.7332 6.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 -5.4923 6.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -5.5991 7.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -5.1561 5.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -4.9494 5.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -4.5124 4.0443 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1512 -5.5751 3.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 -5.1595 1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 -5.9939 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 -7.1413 0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -5.6789 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -4.3408 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 -4.2642 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -2.9436 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 -2.6782 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9525 -1.3487 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0959 -0.1962 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 1.0798 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 2.2883 -0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 3.5194 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4296 3.7649 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 3.8700 -3.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 4.1443 -4.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 4.2349 -5.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 2.9203 -5.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 3.0101 -6.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 4.0233 -6.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 3.8518 -5.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 2.6612 -4.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7183 2.7601 -3.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 1.3204 -5.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -3.2949 3.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -2.0692 3.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.9918 3.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4789 -0.8224 3.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -0.4855 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 0.7959 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 1.9779 2.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 3.2827 2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 3.6431 2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 2.8255 1.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 3.4072 2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 2.4873 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 2.5737 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6222 2.9105 2.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5859 1.9408 1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -3.9880 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 -4.7584 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0439 -3.0383 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6898 -3.4913 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -3.9018 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 -1.3653 -0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 -1.5158 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 -1.6989 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4384 -0.1790 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7931 -0.4758 0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -0.8398 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -3.4028 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 -2.3064 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -2.2169 2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -3.0057 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 -4.1980 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 -5.0437 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -5.2679 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -5.7765 3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 -3.5573 4.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 -3.0090 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -4.7148 5.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -3.7324 6.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -6.5394 5.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -6.0632 7.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 -5.8646 5.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -4.1254 6.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -4.2989 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -5.9164 2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -6.4640 3.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -6.4798 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 -5.6556 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -4.1268 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -3.5506 -0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 -4.4728 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7779 -5.0695 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -2.1450 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 -3.0268 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -2.7271 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 -3.4593 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1970 -1.2221 -2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8450 -1.3763 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -0.1573 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 -0.2692 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1446 1.1519 -2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8371 0.9543 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 2.3653 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8417 2.2630 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4235 4.4518 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8869 3.5041 -0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1651 3.0455 -2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9119 4.7664 -2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5293 4.6570 -3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 2.8962 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 3.4358 -5.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1396 5.1473 -4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 5.0349 -5.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 4.4780 -6.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 2.1557 -6.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 2.6697 -4.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 2.0145 -6.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 3.3761 -7.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 4.0031 -7.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 5.0385 -6.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 3.8890 -4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 4.7685 -4.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9427 2.6930 -5.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 3.5149 -3.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 3.0124 -2.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.7409 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 0.6210 -4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 0.8414 -6.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 1.2679 -4.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 0.0319 3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 -0.9547 3.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 -1.3009 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -0.4328 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 0.5200 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 0.9653 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 2.0632 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 1.7963 3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3342 4.1064 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 3.5272 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 3.5410 3.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 4.7425 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 1.8555 2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 2.6798 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 4.4435 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 3.3194 3.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 1.4619 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3983 1.7238 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 2.4550 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 3.5141 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 3.0554 3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7868 3.8844 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2410 1.5161 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 1.0719 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2347 2.3900 0.7488 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 2 0 13 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 2 0 20 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 40 41 1 0 40 42 1 0 17 43 1 0 43 44 1 0 44 45 2 0 44 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 54 56 1 0 56 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 16 83 1 0 16 84 1 0 17 85 1 1 18 86 1 0 18 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 1 0 39123 1 0 40124 1 0 41125 1 0 41126 1 0 41127 1 0 42128 1 0 42129 1 0 42130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 55148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END