HMDB0071602 RDKit 3D TG(8:0/i-17:0/15:0) 131130 0 0 0 0 0 0 0 0999 V2000 0.2781 3.0921 -11.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 3.0733 -9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 4.4995 -9.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 4.6002 -7.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 3.8087 -7.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 3.9100 -6.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 5.3686 -5.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 5.2758 -4.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 6.5870 -3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1745 6.3950 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 5.8671 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 5.6312 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 5.1578 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2164 3.9142 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 2.7286 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 1.7137 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 2.5564 0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 1.4050 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 0.1978 1.6790 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5036 -0.7244 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 -0.4838 1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.4529 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 -2.4672 0.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 -1.3114 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -0.3699 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -0.5058 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5843 -0.4180 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -0.5412 -3.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 -1.8183 -4.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -3.0493 -3.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 0.5037 3.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 0.0271 4.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -0.7577 3.6207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.2649 5.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2686 -0.3517 6.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -1.7881 6.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -2.7454 5.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 -2.9832 4.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 -4.1413 3.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 -3.8318 3.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -4.8678 3.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -4.4259 3.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -4.2852 4.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -3.8236 4.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 -3.7003 6.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5226 -3.2251 6.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0184 -3.1107 7.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 -4.4292 8.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4009 -2.5331 7.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 2.6930 -11.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 4.1467 -11.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 2.5337 -12.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 2.6327 -9.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 2.4657 -9.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 5.0365 -9.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 5.0019 -9.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 5.6766 -7.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2039 -7.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 2.7443 -7.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 4.1449 -8.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 3.3096 -5.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 3.5163 -5.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 5.7700 -6.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 6.0032 -5.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 4.6004 -3.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 4.8291 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 7.0664 -3.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 7.2593 -3.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5082 7.3426 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 5.6587 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 6.5890 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 4.8865 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 5.0395 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 6.6726 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 5.9864 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 4.9858 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 3.6716 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 4.0718 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 1.0948 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 1.6652 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 -0.4811 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 -1.7749 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 -0.7827 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 -1.1610 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -2.3292 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 -0.4292 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 0.6822 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3924 -1.4679 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5404 0.2840 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 0.5949 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -1.1419 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5174 0.2896 -4.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 -0.4581 -4.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -1.7671 -5.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 -1.9009 -3.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -3.6615 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -3.6492 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -2.8181 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 0.1151 5.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 1.4122 5.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 0.2189 7.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 -0.0098 6.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -2.1956 7.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -1.8606 7.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -2.4506 5.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -3.7774 6.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -2.0850 3.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9797 -3.2309 4.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -5.0693 4.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -4.2085 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -3.7052 4.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 -2.8583 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -4.8805 2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 -5.8873 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 -5.0987 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -3.4176 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6153 -3.5232 5.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -5.2475 5.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 -2.8050 4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -4.5710 4.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 -4.6681 6.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 -2.9240 6.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6570 -2.2709 5.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1495 -3.9832 5.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 -2.4568 8.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9279 -4.6994 8.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4509 -4.2141 9.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5323 -5.2370 7.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0160 -2.7912 6.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2735 -1.4134 7.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9469 -2.8344 8.6227 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 19 31 1 0 31 32 1 0 32 33 2 0 32 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 18 79 1 0 18 80 1 0 19 81 1 1 20 82 1 0 20 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 30 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END