HMDB0095702 RDKit 3D TG(12:0/i-17:0/16:0) 146145 0 0 0 0 0 0 0 0999 V2000 3.1251 -10.2025 1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6181 -10.3320 2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -9.9652 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -10.1250 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -9.8288 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -8.4209 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -8.3057 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -6.9798 -2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7804 -5.8770 -1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 -4.5289 -2.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -3.4807 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 -2.0917 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -1.1071 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 0.3060 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 1.2902 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 1.3936 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0539 2.2959 0.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 0.6270 2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 0.7294 3.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 0.5692 2.9406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3790 -0.8401 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -0.9140 1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 -2.0966 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 -3.0072 1.2717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -2.3009 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -2.2515 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -0.8964 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -0.9355 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 0.3686 -3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.3189 -4.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 1.6176 -5.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 1.5901 -6.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 0.5142 -7.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 0.5380 -8.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -0.5388 -9.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 0.6857 4.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 1.5482 4.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 2.3431 3.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 1.4963 5.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 2.1175 6.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9894 3.5325 6.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 4.2867 5.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 5.7370 6.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 6.5229 5.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 6.7077 3.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 7.5513 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 6.9297 2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 5.6040 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 5.7942 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 4.4770 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 4.6292 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 5.5876 -2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6024 5.6590 -3.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 5.1498 -3.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 -10.6212 2.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -9.1372 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -10.7350 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -9.6459 2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -11.3535 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 -8.9245 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -10.7031 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -11.2148 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 -9.5858 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -9.9695 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 -10.5597 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -8.3089 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -7.6569 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -8.5820 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 -9.0709 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 -6.9215 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -6.7542 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -6.1236 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0472 -5.8121 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 -4.6210 -2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -4.3513 -2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 -3.7052 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -3.5169 -0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0621 -2.0542 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -1.8150 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9285 -1.2532 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 -1.3796 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4548 0.3292 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 0.5937 -1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 1.1259 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 2.3115 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 0.0041 4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 1.7351 3.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 1.3142 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 -1.6179 3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 -0.9419 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5241 -1.5298 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -3.2924 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2692 -3.0488 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -2.3121 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -0.1415 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -0.6555 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -1.7375 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -1.1935 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.1547 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 0.5762 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -0.4689 -4.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 0.0841 -5.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 1.7446 -4.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 2.4865 -4.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 2.5660 -7.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 1.5062 -7.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 0.6368 -6.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 -0.4716 -6.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2085 1.5244 -9.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 0.3926 -9.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -1.2259 -9.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -1.0481 -8.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -0.0821 -9.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 1.8496 5.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 0.4024 5.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 1.4668 6.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 1.8274 7.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 4.1373 7.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 3.6924 7.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 4.4162 4.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 3.8772 5.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 6.1290 6.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 5.7296 7.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8198 7.5378 5.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 6.0042 4.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 7.2194 4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 5.7372 3.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 7.7304 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 8.5459 3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 6.7437 3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 7.6117 1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 5.2706 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 4.8251 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 6.4756 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 6.1694 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 3.7016 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 4.1085 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 5.0034 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 3.6349 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 6.6058 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9399 4.6416 -3.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 6.1559 -4.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 6.2149 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 5.2258 -4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 5.7901 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 4.0716 -2.8086 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 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 2 0 23 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 20 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 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 19 86 1 0 19 87 1 0 20 88 1 6 21 89 1 0 21 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 35113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END