HMDB0110257 RDKit 3D TG(i-19:0/16:0/8:0) 140139 0 0 0 0 0 0 0 0999 V2000 -2.5378 8.9708 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3188 8.5775 2.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 7.1456 2.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 6.9020 3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1416 5.5103 3.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1243 5.1675 2.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6186 3.7649 2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 2.7246 2.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1239 1.3220 2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 0.2938 2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 -1.0977 3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -2.1050 3.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 -2.2027 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -3.1994 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 -2.7729 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -3.7300 2.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -4.8964 2.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -3.3974 2.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -4.1990 3.0521 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4281 -4.4716 4.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -3.4027 5.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 -2.4087 5.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -2.3638 4.4556 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -1.3529 6.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.2435 5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 0.4106 4.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 1.4789 4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 2.5693 5.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 3.2792 5.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 3.8845 4.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -4.0401 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -2.7352 1.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5137 -2.5752 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 -3.6502 0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -1.2486 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 -1.0542 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3641 -1.3644 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 -2.7339 -2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -2.9244 -3.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 -2.6061 -4.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4196 -2.8658 -6.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -2.2800 -7.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9419 -2.6244 -6.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 -1.9575 -7.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -2.2866 -7.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 -3.7566 -7.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -4.1108 -7.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 -3.6347 -5.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 -4.0416 -5.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 -3.6077 -4.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -2.1053 -4.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 -4.2309 -3.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 8.6056 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 8.6704 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 10.0849 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2199 9.2426 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 8.7424 3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 7.0787 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9905 6.4219 2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 7.6840 3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 7.0327 4.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 5.4541 4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 4.8059 3.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 5.3295 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 5.8403 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4346 3.6085 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1359 3.7389 3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 2.8974 3.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 2.7613 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8945 1.1699 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5776 1.2404 3.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 0.3270 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1961 0.5037 3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8802 -1.1390 4.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 -1.4079 2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 -1.9247 3.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 -3.1061 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -1.2217 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 -2.5135 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 -4.2237 1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2614 -3.2068 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -2.6929 3.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 -1.7553 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5818 -5.2991 2.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -5.2192 4.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -5.0973 4.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -0.9466 6.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 -1.7333 7.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.6190 5.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 0.5275 6.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 -0.3135 3.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 0.8964 4.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 1.0463 3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 1.9630 3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 3.3172 4.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 2.2038 6.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8749 2.5571 5.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 4.1185 6.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 4.1291 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 3.1999 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 4.8027 4.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -4.5430 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9659 -4.6080 2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -0.5699 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 -0.8452 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 -1.5302 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 0.0604 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -0.6299 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -0.9948 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 -2.9174 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 -3.5406 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -2.2399 -3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 -3.9513 -3.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -1.5523 -4.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 -3.2185 -4.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4149 -2.5437 -6.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 -4.0002 -6.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -1.1489 -7.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 -2.5000 -8.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -2.3313 -5.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -3.7283 -6.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2896 -2.1776 -8.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -0.8518 -7.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 -1.6974 -8.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -1.9769 -6.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 -4.1709 -8.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -4.2746 -6.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -3.6108 -8.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 -5.2130 -7.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -2.5301 -5.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -4.1227 -5.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -5.1509 -5.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -3.6668 -6.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 -3.9319 -4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9884 -1.5548 -5.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -1.8316 -4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -1.8591 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -4.5137 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -3.5049 -2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -5.1349 -3.6652 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 2 0 22 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 19 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 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 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 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 19 84 1 6 20 85 1 0 20 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END