HMDB0071021 RDKit 3D TG(i-24:0/a-13:0/i-13:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 8.6193 -1.8585 -3.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0153 -3.2714 -3.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0176 -4.1313 -4.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7072 -3.5355 -5.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8222 -4.5593 -3.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -3.4701 -2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 -3.8967 -2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -4.7300 -2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -5.1239 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -5.8771 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -6.1985 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 -5.0040 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -5.3755 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 -6.5481 0.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 -4.3855 0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -4.7446 0.7598 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2921 -4.1054 2.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 -2.7900 1.9914 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 -1.7984 2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -2.0237 4.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -0.4813 2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 -0.6061 2.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -0.6735 3.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -0.9362 3.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -0.9719 5.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -1.8146 6.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -1.7354 7.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.4612 7.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 0.7152 6.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 2.0051 7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 3.1356 6.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 3.2652 5.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 4.3884 4.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 4.3205 3.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 5.1852 2.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 5.1589 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6207 5.6509 1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 7.1228 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 7.9601 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 7.9070 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 8.7752 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 8.2124 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5574 8.6567 -2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 -4.1354 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 -2.7874 0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 -1.9614 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 -2.5065 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 -0.5584 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7356 0.1745 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2308 0.3009 -2.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9243 1.0730 -1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 1.3112 -3.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 0.0517 -4.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 0.4734 -5.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 -0.7575 -6.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -1.6546 -6.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 -2.8624 -7.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 -2.3991 -8.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 -3.6370 -6.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4493 -1.2111 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5698 -1.5839 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 -1.5335 -3.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9964 -3.3238 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2282 -3.7242 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 -5.0791 -4.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5042 -2.8037 -5.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 -2.9372 -5.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6957 -4.3085 -6.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2135 -5.2148 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2268 -5.2866 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 -2.7779 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 -2.8572 -3.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 -2.9296 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0618 -4.3875 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -5.6422 -3.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -4.1556 -3.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -4.2330 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 -5.7368 -3.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -5.4126 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 -6.8793 -1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -6.8724 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -6.7468 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -4.3078 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -4.3713 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -5.8082 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2952 -4.2472 2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5678 -4.6776 2.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 0.2675 3.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -0.1908 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3444 -1.4666 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3115 0.3536 1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 0.3922 4.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 -1.3939 4.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -0.1368 3.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 -1.8654 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -1.4716 4.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 0.0128 5.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 -1.6734 6.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -2.9157 5.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -2.0656 6.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 -2.5537 7.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -0.2561 8.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 -0.6555 8.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0792 0.4479 6.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6675 0.9123 6.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 1.9025 8.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 2.2318 8.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 4.0433 7.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 2.9015 6.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 2.3581 4.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 3.4739 6.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 4.0842 4.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 5.3532 5.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 3.2266 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 4.4242 4.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8511 6.2561 2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7453 5.0154 2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 5.7010 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 4.0717 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 5.5549 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 5.0721 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 7.2817 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 7.4545 2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 9.0139 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 7.6908 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 6.8890 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 8.3003 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 9.8164 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4998 7.0886 -1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 8.4373 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0386 8.6315 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 8.4753 -2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 7.7640 -3.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 9.5664 -3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4789 -4.2746 -1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 -4.6694 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 -0.6301 1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -0.0315 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7007 -0.3783 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9228 1.1997 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1688 -0.6927 -2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0305 0.8458 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2376 0.5105 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 2.0458 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9466 1.9166 -3.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 1.9131 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -0.5854 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9066 -0.4592 -4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 1.0896 -5.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0635 1.0643 -5.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -1.3648 -5.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 -0.4718 -7.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -2.0676 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8494 -1.1120 -7.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -3.5023 -7.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -1.3453 -8.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -3.0347 -9.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -2.4809 -8.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -3.1072 -6.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -3.7896 -5.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 -4.6431 -6.8931 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 3 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 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 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 16 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 16 85 1 1 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 42129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 43134 1 0 44135 1 0 44136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END