HMDB0093045 RDKit 3D DG(12:0/a-13:0/0:0) 87 86 0 0 0 0 0 0 0 0999 V2000 10.7306 1.1437 -1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7449 0.2871 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0557 0.9127 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6700 1.3464 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5813 0.4070 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6170 -0.2393 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 -1.1917 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -0.4436 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 -1.3526 -1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 -2.4522 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 -3.3741 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -2.5913 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 -1.8865 -1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -2.6177 0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 -1.9362 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -0.4680 1.0489 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9341 -0.0739 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 1.2909 1.7793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 0.2982 1.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8547 1.1691 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2659 -0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 1.9952 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 2.8280 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 2.2128 -1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 1.2360 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3043 1.5814 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6474 1.7527 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4869 0.4738 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3915 -0.6294 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8448 -0.3086 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5992 -1.5429 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3577 -0.0432 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1679 -1.2266 2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5506 1.8981 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8757 0.4478 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7306 1.6121 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8750 0.2612 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5480 -0.7480 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1321 0.1789 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7076 1.7790 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4053 1.8478 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6035 2.2149 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4900 -0.4033 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5662 0.9131 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4929 -0.8398 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 0.5678 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -2.0014 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5063 -1.6581 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1604 0.3642 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -0.0423 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -1.7273 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -0.7210 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 -1.9586 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -3.0131 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 -3.8125 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -4.1460 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -2.2655 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -2.2781 0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 -0.2104 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8406 -0.6394 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 -0.1926 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 1.4365 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7076 2.7592 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 1.4721 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 3.6599 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5096 3.4669 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 3.1026 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 1.7941 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8773 0.9903 -3.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 0.2177 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 2.4976 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9354 0.7285 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 2.5035 0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6823 2.1647 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5785 0.6252 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4526 0.0985 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1604 -0.9585 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2071 -1.5280 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1462 0.4999 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1575 -1.8523 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6248 -1.2273 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4954 -2.4030 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8545 0.8185 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4557 0.1132 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1309 -1.5650 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4098 -0.8645 3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9076 -2.0287 2.2027 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 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 30 32 1 0 32 33 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 0 7 48 1 0 8 49 1 0 8 50 1 0 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 11 56 1 0 15 57 1 0 15 58 1 0 16 59 1 6 17 60 1 0 17 61 1 0 18 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 29 77 1 0 29 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 M END