HMDB0094068 RDKit 3D DG(i-19:0/0:0/18:0) 123122 0 0 0 0 0 0 0 0999 V2000 14.0196 -2.3953 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3861 -1.4384 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6077 -0.0273 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0138 0.9946 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4937 0.7605 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0160 1.7912 1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6004 1.8248 2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5344 2.0885 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3448 1.1863 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 -0.2316 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -1.1559 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9205 -1.1118 -1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 0.0878 -2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 -0.2978 -3.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 0.8208 -4.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 2.0459 -3.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 1.9614 -3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 1.0335 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.0014 -2.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 1.2033 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7272 0.3659 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 0.2740 0.8434 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3701 -0.2187 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 1.5896 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.4151 2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 0.9579 2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 0.6385 0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 0.8400 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 0.2615 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 1.1130 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 0.4822 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 0.2346 2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 -0.4000 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7143 -1.6977 1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0360 -2.3162 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9673 -2.6283 1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2517 -3.2345 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3008 -2.5220 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0594 -1.9424 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3894 -1.3878 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9944 -0.3297 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2710 0.2396 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3349 0.9178 -2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0187 0.1279 -3.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4673 2.1769 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0031 -2.0485 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3711 -2.5287 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1248 -3.4193 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3298 -1.7072 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9414 -1.5172 1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1746 0.0358 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6872 0.1589 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1237 1.9901 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5142 1.0174 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1227 0.7745 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4031 -0.2354 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6080 1.6224 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3932 2.8302 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5192 2.6575 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3647 0.9156 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 2.0807 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5848 3.1468 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 1.5603 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 1.2963 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1658 -0.3719 0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9866 -0.5807 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 -1.1209 -1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0056 -2.2556 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9586 -2.0359 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 -1.3299 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 0.9167 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4828 0.3960 -3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9225 -1.1183 -4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7109 -0.7668 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 0.4628 -5.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 1.0934 -5.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 2.4412 -3.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 2.8436 -4.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 1.6739 -3.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 2.9885 -2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -0.6809 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 0.5875 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -0.4762 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 -1.1654 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 2.3218 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7731 2.0116 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 0.2271 4.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 1.9059 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 -0.0627 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -0.7300 2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 2.1204 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 1.3218 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 1.1391 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4545 -0.4999 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9664 1.2200 2.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -0.3826 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5960 -0.5207 2.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4063 0.3341 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 -1.4931 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -2.4201 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7254 -3.2982 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4222 -1.7009 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4217 -3.3253 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1229 -1.7168 2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7373 -3.5627 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0542 -4.2584 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6935 -1.6524 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2425 -3.1641 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6659 -2.6275 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3778 -1.0394 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0468 -2.2548 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1300 -0.9719 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2082 -0.7619 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2356 0.4691 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0691 -0.5776 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6790 0.9812 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3925 1.3225 -2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1557 -0.9548 -3.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7464 0.4597 -4.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0370 0.4517 -3.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3323 2.5341 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4623 1.9520 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9410 2.9730 -2.6605 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 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 34 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 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 21 81 1 0 21 82 1 0 22 83 1 1 23 84 1 0 24 85 1 0 24 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 M END