HMDB0298410 RDKit 3D DG(i-12:0/18:2(10E,12Z)+=O(9)/0:0) 97 96 0 0 0 0 0 0 0 0999 V2000 -12.6599 3.9943 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2901 2.6825 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3185 1.6906 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1932 1.3651 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2650 0.3515 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9962 -0.8417 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6993 -2.0432 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6272 -2.2854 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7143 -2.4944 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6000 -1.9598 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9402 -2.7496 2.4139 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 -0.5662 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5621 -0.6524 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4448 -1.3481 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1644 -1.7049 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -2.6955 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -3.1150 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0622 -2.1608 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 -1.5663 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -1.6932 1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -0.9000 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 -0.3437 1.1515 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4142 -1.4597 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 -1.1257 2.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 0.9639 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 1.0812 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 0.5748 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -0.1065 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 0.8888 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 0.1460 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1813 0.5310 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4742 -0.2826 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2777 0.0967 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 1.5150 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5902 1.8613 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8521 1.0068 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8756 1.3017 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2952 2.7691 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0584 0.3987 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6793 4.1205 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5527 4.0668 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3428 4.8114 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1367 2.7681 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6385 2.1788 0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9229 2.0192 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9448 0.7800 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5638 2.3013 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4718 0.9589 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8189 0.8420 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5162 0.1209 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8694 -0.7892 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3949 -2.8532 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4688 -3.6055 -0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9257 -3.5966 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 -0.1336 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3126 0.0265 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -1.0887 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 0.4136 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 -2.2770 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 -0.7611 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 -0.8031 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -2.1187 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9529 -3.6281 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0913 -2.1901 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -3.9270 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -3.6554 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2535 -2.7237 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 -1.3379 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.3605 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -2.3228 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 -1.8265 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 -1.5642 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 1.7562 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 1.2729 1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 0.4350 -2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 1.9555 -1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0049 -0.9363 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8209 0.1351 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7687 0.4566 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4750 1.6110 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2648 -1.3583 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9720 -0.0821 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1112 -0.6338 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6024 -0.1238 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7712 2.1494 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2154 1.7940 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8551 2.9215 -0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1321 1.5871 -1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2598 1.2462 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6076 -0.0623 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3944 1.1054 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2267 2.8798 -1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4893 3.4232 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4540 3.0111 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1684 0.2630 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9891 0.8217 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8197 -0.5979 -1.4159 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 2 0 7 8 1 0 8 9 2 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 1 0 18 19 1 0 19 20 2 0 19 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 1 0 27 28 2 0 27 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 37 39 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 0 2 44 1 0 3 45 1 0 3 46 1 0 4 47 1 0 4 48 1 0 5 49 1 0 5 50 1 0 6 51 1 0 7 52 1 0 8 53 1 0 9 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 15 61 1 0 15 62 1 0 16 63 1 0 16 64 1 0 17 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 22 69 1 1 23 70 1 0 23 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 38 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 39 96 1 0 39 97 1 0 M END