HMDB0096587 RDKit 3D TG(a-13:0/8:0/15:0)[rac] 119118 0 0 0 0 0 0 0 0999 V2000 -7.6765 1.5541 -2.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4603 2.4853 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5313 1.7458 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4386 0.6928 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4055 -0.1148 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 0.7830 2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 0.0511 3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -1.0022 3.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -0.4802 3.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 -1.6139 3.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -1.1366 3.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -2.3207 3.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -1.9817 3.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -1.5233 2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 -2.5803 1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 -3.6714 1.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -2.3255 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2401 -3.0084 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 -3.2982 -2.0119 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0805 -3.8823 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 -3.0320 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3496 -1.8626 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -1.5686 -2.4601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 -0.9283 -0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 0.3928 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 1.1390 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 2.4841 -1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 3.4049 -1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 3.6927 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 4.3312 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 4.6041 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 5.2368 1.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 6.5575 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 4.3598 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 3.0938 2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -4.1727 -3.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 -3.7780 -4.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -2.6066 -4.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -4.6159 -5.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 -4.9206 -5.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 -3.8454 -5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -2.8831 -4.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 -1.8066 -4.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3578 -2.3377 -4.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3215 -1.1544 -4.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0159 2.1811 -3.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5080 0.8433 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7529 1.0241 -3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4528 2.9461 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1835 3.3068 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5441 1.3073 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3589 2.5278 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5933 0.0645 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4907 1.2316 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 -0.7091 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 -0.7762 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0453 1.4780 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2879 1.4442 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1414 -0.3565 3.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 0.7666 4.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 -1.8882 3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1465 -1.3871 4.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4833 0.2599 4.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 0.0469 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 -2.3204 2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8779 -2.1035 4.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -0.4321 4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 -0.6156 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -3.1847 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 -2.6777 4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -1.2771 4.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 -2.9233 3.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 -1.3237 2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 -0.5742 2.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 -2.4902 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -3.9969 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -2.3744 -2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 -4.8749 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -4.1337 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6285 -0.7184 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 -1.4339 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 0.2395 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 0.9434 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 1.2599 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 0.5643 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 2.9416 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 2.3305 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 4.3647 -1.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2741 3.0642 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 4.3410 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 2.7256 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 3.6245 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 5.2669 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 3.6252 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 5.2288 2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 5.4390 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 6.9151 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 6.4916 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 7.3372 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 4.1067 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 4.9219 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 2.8564 2.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 2.2181 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 3.3029 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -5.5493 -5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -4.1672 -6.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1368 -5.6453 -4.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 -5.5990 -6.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -4.2706 -5.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -3.2849 -6.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 -2.3646 -4.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 -3.4367 -3.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 -1.1141 -5.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -1.1874 -3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5678 -3.0396 -5.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -2.8527 -3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -0.3263 -5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6345 -0.8251 -3.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -1.4843 -5.1189 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 32 34 1 0 34 35 1 0 19 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 18 75 1 0 18 76 1 0 19 77 1 6 20 78 1 0 20 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 35104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 M END