HMDB0062946 RDKit 3D TG(i-20:0/i-14:0/10:0) 143142 0 0 0 0 0 0 0 0999 V2000 -5.1323 4.0364 4.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 3.5008 5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 3.6572 4.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 5.0848 4.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 5.4120 3.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 4.9762 2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 5.4111 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 4.9699 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 3.4703 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 2.9651 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 3.7004 0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 1.6106 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 1.1097 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 -0.3700 0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0406 -1.0697 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -0.7113 1.2402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 -1.0845 2.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -1.8189 3.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -0.5682 1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -0.9789 2.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.4893 4.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 -0.9245 5.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -0.6866 5.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.3793 4.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 -0.9544 4.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 -1.6368 3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5819 -1.3422 2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 0.1684 1.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 0.4176 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 1.7819 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 2.9221 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 3.3399 1.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 3.6980 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 4.1111 3.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 4.4848 3.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 3.3469 3.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 4.9779 5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -0.7823 -1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 -1.5477 -2.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 -1.9151 -2.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5104 -1.9172 -3.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 -1.1350 -4.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -1.5946 -5.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -0.8208 -6.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 -1.1685 -7.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 -0.8642 -7.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 -1.2111 -8.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.6783 -9.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -3.5526 -7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 -4.9865 -8.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -5.9424 -7.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 -7.3482 -7.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -5.8217 -6.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 5.1663 4.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 3.5989 3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 3.7685 4.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 2.4134 5.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 3.9705 6.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9306 3.3019 5.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 2.9863 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 5.5640 3.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 5.5635 5.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 5.1160 4.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 6.5430 3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 5.3733 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 3.8570 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 6.5301 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 5.0377 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5408 5.3361 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0498 5.3842 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2704 2.8770 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 3.3193 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2264 1.5838 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3129 1.2823 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7224 -0.7327 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 -2.1609 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -0.7330 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 0.5205 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -1.0145 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 -0.3647 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -2.0210 2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 0.6307 4.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.8717 4.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.4643 6.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -2.0350 5.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 0.4340 5.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -0.9310 6.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 -1.2915 3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6095 -2.4828 4.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -1.3429 5.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 0.1267 4.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9683 -1.2414 3.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 -2.7254 3.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 -1.7011 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3549 -1.8406 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 0.6818 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 0.3880 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -0.0209 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0852 -0.2467 -0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 1.7890 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 1.9938 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 2.7067 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 3.8511 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 4.3783 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4927 2.7747 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 2.7640 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 4.4838 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 4.9939 3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 3.2126 4.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 5.3109 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4756 3.4680 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3834 2.3945 3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6580 3.3298 4.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 4.6420 5.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0402 4.6266 5.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 6.0774 5.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -2.9922 -3.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 -1.8987 -3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 -1.4359 -4.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 -0.0537 -4.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8524 -2.6878 -5.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7672 -1.4502 -5.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 0.2612 -6.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -1.0925 -7.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1721 -2.2390 -8.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -0.5529 -8.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -1.3760 -6.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 0.2563 -7.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 -0.9611 -8.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8862 -0.6315 -9.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -2.8387 -9.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 -2.8948 -9.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 -3.3370 -6.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -3.3326 -7.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 -5.2022 -8.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -5.1194 -9.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -5.7743 -6.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 -7.4741 -8.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 -8.0958 -6.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -7.5811 -7.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -4.8561 -5.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -6.6059 -5.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -6.0235 -6.3443 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 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 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 35 37 1 0 14 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 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 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 13 73 1 0 13 74 1 0 14 75 1 6 15 76 1 0 15 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 36111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 37116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END