HMDB0070556 RDKit 3D TG(i-24:0/16:0/a-15:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 -6.2089 2.8278 -6.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 2.4779 -5.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 1.3854 -4.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 1.0579 -3.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8453 -0.0108 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0516 -1.3219 -3.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6678 -2.3033 -2.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8902 -2.6750 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 -3.3453 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -3.7145 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6092 -4.4771 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -4.9164 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -3.9352 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -3.2161 1.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -2.4233 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -3.0503 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 -2.2977 -1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -4.3460 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -5.0006 -1.7176 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9789 -6.0877 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -5.4029 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -6.0417 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0768 -7.2903 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 -5.3057 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 -3.8112 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0837 -3.1713 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -1.7255 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -0.7804 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 -0.8590 3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8374 -0.6826 4.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -0.7431 5.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 0.2109 6.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 1.5905 6.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 2.5645 5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 2.9858 4.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2754 4.0246 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 4.6393 2.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 5.6620 1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 6.4577 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 5.8191 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 5.0190 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 4.5108 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4523 5.6057 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 5.1090 -2.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 4.2378 -3.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 4.5904 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -5.3802 -2.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 -4.2053 -3.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2016 -4.3008 -4.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -5.4072 -4.8978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -3.0993 -5.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1048 -1.8093 -4.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -1.5109 -3.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 -0.2349 -2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.0381 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 1.2493 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1569 1.5563 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 0.4690 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 0.8429 2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 2.0454 3.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 2.4100 4.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 2.7130 4.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 1.3499 5.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 1.0760 6.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2978 2.7066 -6.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 3.8918 -6.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 2.2173 -7.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3411 3.3718 -4.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3518 2.2073 -5.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0479 1.8031 -4.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2818 0.5030 -5.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 1.9808 -2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 0.7971 -3.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 -0.1395 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 0.3553 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 -1.7406 -3.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 -1.1464 -4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6280 -1.8211 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0109 -3.1940 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 -1.7786 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 -3.4130 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 -4.3121 -1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -2.7690 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -4.3665 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7373 -2.7901 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -3.7666 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 -5.3613 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -5.6956 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 -5.5894 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -4.4665 3.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -3.1395 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4271 -4.0282 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -2.5649 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -1.7456 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 -1.6388 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -4.2365 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -6.5747 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -6.8113 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -5.6643 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -5.4009 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 -3.3840 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -3.7487 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9517 -3.5122 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0486 -3.6782 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2470 -1.4653 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5434 -1.5450 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.9152 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5573 0.2598 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 -0.0185 3.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 -1.7909 3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4856 -1.6095 3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 0.1317 3.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 -0.9224 6.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9392 -1.7731 5.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 -0.2243 7.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 0.2608 5.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 1.6562 7.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 2.0493 6.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5994 3.5545 5.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 2.1633 4.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 3.3729 5.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 2.1337 4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 3.5074 2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 4.8164 4.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 3.8676 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 5.1740 3.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 6.3756 2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1832 5.1916 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 7.2442 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 7.1190 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 6.5591 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 5.1182 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 4.1302 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2007 5.6736 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 3.9973 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 3.7333 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 6.3339 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1267 6.1347 -2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 6.0647 -3.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 4.4882 -4.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 3.1532 -3.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 4.4240 -4.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 3.8019 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 5.3795 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 4.2247 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -5.9565 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -5.9945 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 -3.1265 -5.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -3.2157 -6.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.0084 -5.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 -1.7858 -4.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -1.3319 -3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -2.3477 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.3431 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 0.6200 -3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 -0.8088 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9674 0.3314 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 0.9880 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 2.1293 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 2.5280 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 1.7546 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 0.2889 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.4852 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -0.0307 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 0.9135 2.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 2.9250 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 1.9500 3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 3.3342 5.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3068 1.7606 4.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 3.2233 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 3.3868 5.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 1.7219 6.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 0.3922 5.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 0.8333 5.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9349 0.1360 6.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 1.8538 6.8817 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 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 44 45 1 0 44 46 1 0 19 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 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 60 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 19 96 1 6 20 97 1 0 20 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 45140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 62169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END