HMDB0070364 RDKit 3D TG(i-24:0/20:0/8:0) 167166 0 0 0 0 0 0 0 0999 V2000 0.3157 12.6472 4.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 12.1809 4.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9059 10.9719 5.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 9.8685 4.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 8.6461 5.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 7.5681 5.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 7.1694 3.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 6.0469 3.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 6.3417 3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 5.3402 2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 5.0022 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 4.7468 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 5.8935 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 6.6582 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 7.2147 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 6.1055 -2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 6.6223 -2.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5573 5.5794 -3.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 4.7573 -4.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 3.8398 -4.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0467 4.0260 -4.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 2.6152 -3.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 1.7736 -3.5450 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2771 0.5371 -4.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 -0.2825 -4.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -0.0216 -4.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 1.1026 -4.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -0.9943 -4.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 -0.3704 -4.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -1.4257 -3.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -0.8605 -4.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -1.9273 -3.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8715 -2.4122 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 -1.2501 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 1.2313 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 0.3526 -1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -0.2139 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 0.1549 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 -1.1677 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 -1.7481 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 -2.4376 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -2.9759 2.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 -3.5354 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 -4.6319 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -5.9289 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -6.9345 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -6.5423 -1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -7.5553 -2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -7.4725 -2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -8.4576 -3.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -8.2661 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 -8.3730 -2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -8.1780 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 -8.2181 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 -7.1246 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4168 -7.2502 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0923 -6.1439 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.1715 2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -5.0089 3.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -5.0217 3.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -3.6961 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 13.7469 4.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 12.5278 5.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 12.0630 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 12.9709 4.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 11.8150 3.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 10.6727 5.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 11.1832 6.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0568 10.2884 4.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 9.7142 3.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 8.9118 6.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 8.2774 5.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 8.0283 5.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 6.7163 5.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5929 6.8168 3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 8.0558 3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 5.1579 3.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 5.6856 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 7.3198 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 6.5846 4.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 5.5800 2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 4.3561 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 5.8678 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 4.1283 0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 3.9788 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 4.1125 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 6.6955 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 5.5932 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6292 6.0352 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 7.5103 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 7.9186 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 7.7465 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 5.2163 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 5.9029 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 7.3773 -3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 7.1709 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 4.9163 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5463 6.1281 -3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 4.1287 -4.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 5.4164 -5.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 2.2749 -4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 0.8730 -5.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 0.0265 -4.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -1.3012 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -1.9005 -4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 0.0458 -5.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 0.4773 -3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4766 -1.7682 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 -2.2560 -4.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 0.0269 -3.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2501 -0.5976 -5.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 -1.5670 -3.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8377 -2.8287 -4.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 -3.1451 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 -2.9475 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 -1.5219 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -1.0788 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 -0.3327 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 1.9586 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 0.5685 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -2.0101 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -0.6831 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3925 -2.4252 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -0.9099 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -3.3224 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -1.8136 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -3.6865 2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6928 -2.1249 2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -2.6699 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -3.7769 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -4.2635 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -4.8714 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0848 -5.8284 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 -6.3843 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -7.8649 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 -7.1481 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 -5.5481 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3386 -6.5901 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 -7.2566 -3.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -8.5601 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -6.4559 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -7.6125 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -8.2615 -4.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -9.5095 -3.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 -8.9707 -4.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 -7.2394 -3.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -7.6182 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -9.4033 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -9.0106 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -7.2181 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -9.1857 -0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 -8.0523 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 -7.2291 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7219 -6.1440 -0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 -7.2344 0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 -8.2352 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 -6.1058 2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -5.1565 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -7.1284 3.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -6.0244 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -5.1397 4.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -5.0771 5.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -5.8345 3.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -4.0599 3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -2.8883 3.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 -3.4858 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -3.7058 1.7228 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 23 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 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 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 23101 1 6 24102 1 0 24103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 39121 1 0 39122 1 0 40123 1 0 40124 1 0 41125 1 0 41126 1 0 42127 1 0 42128 1 0 43129 1 0 43130 1 0 44131 1 0 44132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END