HMDB0095336 RDKit 3D TG(i-12:0/i-14:0/i-24:0) 161160 0 0 0 0 0 0 0 0999 V2000 -3.5961 1.4550 -7.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 -0.0056 -7.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 -0.2657 -7.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9338 -0.7742 -7.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 -2.2255 -7.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -3.1865 -6.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 -3.4328 -6.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0861 -2.2898 -6.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -2.7551 -6.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -1.7016 -6.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.8045 -5.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.1871 -4.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 1.0564 -3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 0.2621 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.4599 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -1.2789 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -0.3397 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.0467 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 -0.0603 2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -0.5996 4.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 -1.2530 4.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1682 -0.4168 4.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 0.8510 5.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 1.5766 5.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 1.9179 6.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 1.9156 4.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 2.6126 4.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 2.8443 2.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1176 1.5435 2.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 0.6140 2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -0.5969 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 -0.8169 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3511 -1.6969 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -2.8372 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 -4.0166 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 -4.6087 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 -5.7831 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 -5.4730 1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -6.7069 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -6.3772 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -5.3384 1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -5.0811 1.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -5.8542 3.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8276 3.6262 2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1331 4.9603 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 5.3357 2.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2831 5.9006 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 6.5209 1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 5.5457 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 4.7954 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 3.8639 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 4.5585 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 3.3967 2.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 3.7895 3.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 4.5103 4.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 4.8139 5.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0672 3.5884 5.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4296 4.0170 5.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 2.6010 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7112 1.6197 -8.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 1.7183 -6.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4716 2.1037 -8.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -0.3016 -8.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8683 -1.0981 -7.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 -0.5688 -6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 0.6542 -7.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -0.3254 -6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 -0.5326 -7.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3495 -2.3420 -6.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -2.5389 -8.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 -4.2225 -6.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -2.9415 -5.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -4.3221 -5.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -3.7716 -7.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -1.4193 -6.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 -2.1391 -5.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -3.2436 -7.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5419 -3.6260 -5.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -1.0144 -7.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -2.1428 -6.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -1.3981 -4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 -0.2067 -5.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4135 -0.1629 -4.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 0.9523 -5.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 1.7719 -3.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 1.6733 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -0.4142 -2.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 1.0307 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 0.2721 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4278 -1.1504 -3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 -2.1158 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.6321 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 0.4439 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 0.1428 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 -1.4790 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -1.8776 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 0.7700 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 0.3711 2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.3958 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 0.1297 4.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -1.5757 5.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -2.1890 4.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -1.0465 5.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.2283 3.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 1.4965 5.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8837 0.6288 6.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9742 2.0642 4.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0514 3.5819 4.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7432 3.4009 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9512 1.0844 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 1.7552 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3672 -1.3433 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2068 -2.0665 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 -3.2137 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 -2.5228 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4387 -4.7892 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 -3.7649 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -3.8829 2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 -4.9126 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -6.5894 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 -6.2088 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -4.9726 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -4.7496 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -7.4748 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -7.1341 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4652 -7.3109 0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -6.0049 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -4.4008 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -4.9938 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 -4.1479 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -5.8884 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -5.1005 3.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -6.0165 3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -6.7928 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 5.4563 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 6.7568 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 7.2970 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 7.0454 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 6.0652 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 4.8241 2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 4.1689 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 5.4709 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 3.1999 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 3.2433 2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 5.1944 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 5.1032 3.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 2.6448 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 2.9174 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 2.8352 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 4.3646 2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 5.5080 4.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 4.0506 5.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 5.4231 5.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 5.4643 4.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 3.0518 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8862 3.1873 6.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3682 4.9172 6.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 4.2021 4.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2990 1.8903 6.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1842 3.1268 7.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6877 1.9721 5.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 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 41 43 1 0 28 44 1 0 44 45 1 0 45 46 2 0 45 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 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 22103 1 0 22104 1 0 23105 1 0 23106 1 0 27107 1 0 27108 1 0 28109 1 1 29110 1 0 29111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 42129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 43134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END