HMDB0068628 RDKit 3D TG(i-22:0/14:0/12:0) 155154 0 0 0 0 0 0 0 0999 V2000 -0.3035 6.0448 9.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 4.6838 9.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 3.5701 9.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 3.6467 7.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 3.5792 6.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 2.2907 6.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 2.2498 5.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 0.9683 5.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 0.8754 4.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 0.9005 3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 0.7993 1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0246 1.9268 1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3827 3.2691 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 3.4888 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 4.1169 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 3.0689 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 3.3156 -0.8391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0665 2.0107 -1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 2.1636 -2.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 2.7473 -3.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 3.1795 -3.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 2.8612 -4.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 1.5838 -5.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 1.6910 -6.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 0.3850 -7.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1465 -0.0089 -8.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 0.9969 -9.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 0.4747 -9.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 1.4191 -10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 1.5870 -11.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 2.5335 -12.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 2.0300 -13.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 4.1449 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 3.4227 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 3.8689 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 5.0651 0.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 3.0728 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 1.6124 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 1.1308 2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -0.3827 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -1.1255 2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -2.6166 2.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -3.2127 3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 -4.7314 2.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 -5.2413 3.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -6.6732 3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -7.4021 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -7.0779 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -5.7912 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -5.6053 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 -4.2639 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -4.0062 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -4.0784 -1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -3.8122 -2.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -3.9059 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -3.6250 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 -5.3456 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 6.5261 8.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 6.7080 10.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7613 5.9608 9.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 4.5373 10.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 4.5817 8.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 3.5966 9.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 2.6093 9.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 4.6519 7.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 2.9212 7.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 4.4593 6.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 3.7278 5.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 2.3077 7.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 1.4193 6.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 3.1383 5.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 2.2014 4.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 0.8276 6.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 0.1123 5.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 0.0027 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 1.7881 4.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 0.0873 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 1.8440 2.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 -0.1447 2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 0.7713 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 1.7545 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 1.8959 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 4.0162 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 3.5232 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 3.8879 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 1.4013 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.4394 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 3.6957 -5.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 3.0791 -4.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 0.7619 -5.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7896 1.3652 -6.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 2.5686 -7.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 1.8002 -6.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.3224 -8.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -0.4128 -6.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0251 -0.9558 -8.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -0.2455 -7.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 1.9799 -8.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.0444 -10.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 -0.5425 -10.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 0.4922 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 0.9769 -11.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 2.3909 -10.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 0.6096 -12.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7297 1.9831 -11.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 2.5488 -13.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 3.5579 -12.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 2.4360 -14.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 2.3432 -12.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 0.9178 -13.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1785 4.5726 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 5.0118 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 3.5179 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 3.2367 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 1.1458 2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 1.2180 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 1.5136 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5861 1.4175 3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -0.6575 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -0.7820 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -0.8610 4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9012 -0.8589 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -3.1083 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9252 -2.8295 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2495 -2.9985 4.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -2.7550 2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -4.8369 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -5.1524 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 -4.5424 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -5.0454 4.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -6.8174 3.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -7.2525 3.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -8.5068 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 -7.4343 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 -7.9005 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2011 -7.2360 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0375 -5.7903 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 -4.9439 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -5.8065 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9784 -6.3710 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -4.1394 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 -3.4773 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -2.9704 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -4.7239 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 -3.4007 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -5.1401 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -2.7796 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -4.5451 -3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -3.2067 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 -3.4267 -2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8941 -2.7601 -3.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2305 -4.5266 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -5.9951 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -5.6124 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 -5.5228 -0.2167 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 2 0 14 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 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 17 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 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 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 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 17 85 1 6 18 86 1 0 18 87 1 0 22 88 1 0 22 89 1 0 23 90 1 0 23 91 1 0 24 92 1 0 24 93 1 0 25 94 1 0 25 95 1 0 26 96 1 0 26 97 1 0 27 98 1 0 27 99 1 0 28100 1 0 28101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 56150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END