HMDB0110771 RDKit 3D TG(i-19:0/20:0/14:0) 170169 0 0 0 0 0 0 0 0999 V2000 -0.3975 6.0612 -2.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 5.2616 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 5.5587 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 4.6475 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6705 4.8013 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 3.9026 1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 4.2134 2.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 3.3709 4.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 1.8925 3.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 1.1792 5.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 -0.3166 5.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -0.6391 4.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.1243 4.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -2.2572 3.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -3.6839 3.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -3.7379 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -3.1618 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -3.8975 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -3.3299 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -1.9381 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -1.3544 -2.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -1.1888 -0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 0.1154 -0.1229 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2007 1.1825 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 0.9869 1.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 1.9526 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 2.9920 1.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 1.8566 3.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 3.1358 4.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 3.0982 5.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1507 2.0266 5.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 1.9675 7.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 1.6508 8.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1804 0.2961 7.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 0.0054 9.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 -1.3503 8.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6665 -1.6094 10.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 -2.9290 10.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -3.0305 8.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -4.3741 8.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1251 0.2616 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 -0.4947 -0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.2920 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 0.6363 -2.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -1.1827 -2.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -0.8829 -4.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -1.0147 -4.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -0.6965 -6.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -1.5666 -7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 -3.0217 -7.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 -3.6279 -7.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -3.3618 -7.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 -4.1359 -7.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4102 -3.8453 -6.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -4.4640 -7.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 -4.2059 -8.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -2.8534 -9.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -1.9312 -9.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 -0.5449 -10.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 0.2972 -9.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5167 1.6908 -10.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 -0.2796 -10.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 6.6510 -3.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 5.3523 -3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 6.7077 -2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 4.1712 -1.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 5.5059 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8733 5.2215 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 6.6105 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 4.9788 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 3.6216 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 4.6524 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 5.8838 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8719 4.1106 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8389 2.8246 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 4.1280 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 5.2771 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8771 3.5207 4.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 3.6574 4.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 1.6899 3.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 1.5477 3.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 1.5927 5.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 1.4230 5.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5524 -0.6837 4.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8423 -0.7950 6.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 -0.2287 3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -0.1441 5.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -2.5599 3.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -2.6450 5.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -1.7221 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -1.7196 4.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -4.0625 4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 -4.3465 3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 -3.1351 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 -4.7697 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 -3.3203 0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 -2.0886 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -3.8692 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 -5.0031 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -3.3752 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -3.9516 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 0.3468 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.4410 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 2.1296 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 1.4978 4.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 1.0710 3.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 3.4743 3.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 3.9193 4.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 4.0663 5.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 2.9582 6.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 2.2653 4.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 1.0499 5.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 1.2383 7.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 2.9610 7.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 2.4577 8.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 1.6311 9.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.4420 7.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 0.2996 7.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 0.0842 10.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 0.8021 9.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 -2.0885 8.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 -1.3120 7.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -0.7605 10.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -1.6986 11.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 -3.7735 10.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -3.0048 10.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -2.2539 8.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 -2.9000 7.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 -4.3796 9.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -5.2077 8.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 -4.5101 7.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 1.3285 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -0.1197 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7087 -2.2573 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 -1.1413 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 0.1937 -4.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -1.4552 -4.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.3542 -4.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3379 -2.0537 -4.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -0.4840 -6.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3344 0.3375 -6.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 -1.2866 -6.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 -1.2202 -8.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -3.4383 -7.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -3.4979 -6.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 -4.7610 -7.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -3.4939 -8.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9556 -3.7181 -5.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 -2.3036 -7.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -3.9224 -8.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -5.2320 -7.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 -2.8380 -6.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -4.4237 -5.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -5.5889 -7.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 -4.1149 -6.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -4.7609 -9.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -4.8128 -9.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -2.3847 -8.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -2.8857 -10.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -1.7898 -8.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2996 -2.2886 -10.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -0.6996 -11.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3371 -0.1240 -9.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 0.3700 -8.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 1.6682 -10.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 2.4331 -9.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 1.9937 -11.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 0.5644 -10.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -0.6545 -11.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -1.0294 -10.0856 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 1 0 16 17 1 0 17 18 1 0 18 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 2 0 26 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 23 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 23102 1 6 24103 1 0 24104 1 0 28105 1 0 28106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END