HMDB0067986 RDKit 3D TG(i-22:0/10:0/a-17:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 4.7235 -5.1944 -6.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -5.7787 -5.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 -5.9851 -4.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -6.5626 -3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -6.8797 -2.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -5.8556 -1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 -5.0405 -2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -5.8165 -2.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 -5.0201 -3.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -4.0904 -2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -3.9354 -1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -3.3531 -3.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -2.4321 -2.8813 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6174 -1.0551 -3.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6281 -0.1666 -3.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 1.1377 -3.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 1.4214 -4.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 2.1196 -3.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 3.5125 -3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 4.3819 -3.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0101 3.9938 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 5.1480 -2.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1965 4.8640 -2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 4.4953 -3.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 4.2638 -2.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 3.2150 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 1.8862 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.9862 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -0.3426 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -1.3408 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 -0.8076 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -1.8054 2.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 -2.1691 2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -3.1691 3.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -4.4559 3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -5.4070 4.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -4.7917 5.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -5.9148 4.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -2.8150 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9867 -1.8439 -2.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 -1.5940 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -2.2803 -0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -0.5409 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 -0.4656 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9928 0.5799 1.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 0.6719 3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 1.0039 3.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 1.1296 4.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 1.4349 5.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 2.7169 4.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 2.8377 4.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 4.0198 4.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 5.3557 4.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 5.7135 5.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 5.6819 6.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 6.6063 6.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 6.2438 8.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 5.4190 8.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 -5.9113 -7.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -5.0249 -7.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -4.2470 -6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 -6.6927 -5.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -4.9475 -4.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -6.7046 -4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 -4.9655 -4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 -5.9565 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -7.5277 -3.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -7.7895 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 -7.3475 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -6.3260 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 -5.1218 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 -4.2009 -2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 -4.4953 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 -6.4329 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -6.5861 -3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -5.6954 -4.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 -4.4581 -4.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -2.3056 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6506 -0.5843 -3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -1.1578 -4.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 2.1120 -2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6135 1.7637 -3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 3.5478 -4.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 4.0045 -3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 4.7058 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 5.3922 -3.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9112 3.0798 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 3.8553 -4.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 5.3760 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 6.0195 -3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 4.1235 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 5.8098 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 3.5908 -3.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 5.3494 -4.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 5.1823 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9678 3.9335 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 3.6015 -0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 3.0809 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.9480 -2.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 1.4364 -3.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 0.8845 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 1.4207 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -0.2754 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -0.7942 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -2.2578 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -1.4953 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -0.5780 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 0.1552 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.3702 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 -2.7382 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -2.6233 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7813 -1.2378 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -3.3620 4.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 -2.7172 4.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -4.9700 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4218 -4.2774 3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 -6.2957 4.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -3.9125 5.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -5.4897 6.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -4.4762 6.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 -6.1210 3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -6.9085 5.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -5.1708 5.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 -2.7423 -4.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4045 -3.8368 -2.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 0.4212 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 -0.8811 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1593 -0.2411 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 -1.4497 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0735 0.3684 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8429 1.5656 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1206 1.4839 3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7383 -0.3223 3.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.9797 2.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5074 0.1820 3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 1.8999 5.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 0.1793 5.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 0.5936 4.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 1.5479 6.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 2.5375 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 3.5835 4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 2.8088 5.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 1.9267 4.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 3.9911 3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 3.9637 4.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 6.1027 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 5.5992 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 6.7637 6.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7001 5.0811 6.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 4.6465 6.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 5.9822 5.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 7.1032 5.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 7.4187 6.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 7.2953 7.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 6.2803 8.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 5.5931 9.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 4.3461 8.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 5.7707 8.4985 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 2 0 16 18 1 0 18 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 36 37 1 0 36 38 1 0 13 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 13 78 1 1 14 79 1 0 14 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 21 87 1 0 21 88 1 0 22 89 1 0 22 90 1 0 23 91 1 0 23 92 1 0 24 93 1 0 24 94 1 0 25 95 1 0 25 96 1 0 26 97 1 0 26 98 1 0 27 99 1 0 27100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 37118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 43126 1 0 43127 1 0 44128 1 0 44129 1 0 45130 1 0 45131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 56151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END