HMDB0093947 RDKit 3D DG(18:0/i-17:0/0:0) 117116 0 0 0 0 0 0 0 0999 V2000 13.1812 -3.2055 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4050 -2.4257 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2331 -1.0415 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6049 -0.0828 1.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2216 -0.4171 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7360 0.7177 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3207 0.4994 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1649 -0.7521 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8845 -1.1197 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 -1.2709 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0577 -0.1163 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7537 1.0630 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 2.1791 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 1.9060 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 1.5345 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 2.6283 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 2.3600 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 2.2397 -1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 2.4535 -0.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 1.8886 -2.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 1.7676 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 0.6949 -0.6355 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0884 -0.6284 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.8047 -2.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 0.5762 0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 0.6909 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 0.9100 2.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 0.5614 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 1.9622 2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8357 2.7557 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 2.4585 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 1.0648 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1485 0.9557 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4374 1.4421 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9499 0.6991 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1791 -0.7725 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1664 -1.0143 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4906 -0.3927 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0828 -0.9381 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3017 -2.4072 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9125 -2.9883 1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2295 -2.2938 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9340 -2.8383 2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3461 -4.2541 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2585 -2.8668 1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0575 -3.4386 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0189 -3.0112 2.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0145 -2.3504 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6979 -1.0296 3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2905 -0.6726 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5828 0.9386 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2126 0.0623 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2698 -1.2928 0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5405 -0.5954 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6997 1.6144 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4511 0.9036 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7154 0.5870 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1053 1.3610 -1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9641 -0.7642 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5357 -1.5941 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -0.4942 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0711 -2.1360 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 -1.6423 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7172 -2.1480 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5602 0.0957 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0151 -0.4668 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 0.7717 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 1.4664 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9854 2.3648 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1848 3.1497 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 1.1582 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 2.8699 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9173 0.5542 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 1.4308 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 3.6153 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 2.8236 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 3.1507 -3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5275 1.3743 -2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 2.7859 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1654 1.5799 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 0.8872 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -1.4815 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -0.6113 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 -0.4808 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 -0.1291 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 0.1780 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 2.4968 2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 1.8984 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 3.8814 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8699 2.6700 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 3.1464 -0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8936 2.7804 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 0.3965 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 0.6786 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1942 -0.1182 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7813 1.5344 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3926 2.5309 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 1.4151 -1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2492 0.7952 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9036 1.1794 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4498 -1.2238 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1912 -1.1927 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2158 -2.1035 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7098 -0.5992 -2.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4530 0.7134 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2236 -0.6321 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3833 -0.6682 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0775 -0.4628 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9555 -2.6031 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3472 -2.9809 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1018 -4.0760 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7166 -2.0718 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0231 -1.2899 2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8797 -2.9080 2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0228 -3.4083 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3914 -3.2868 3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7248 -1.7787 2.7473 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 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 2 0 26 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 41 42 1 0 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 21 79 1 0 21 80 1 0 22 81 1 1 23 82 1 0 23 83 1 0 24 84 1 0 28 85 1 0 28 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 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 42112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END