HMDB0117799 RDKit 3D CL(8:0/10:0/i-16:0/i-19:0) 201200 0 0 0 0 0 0 0 0999 V2000 -0.3749 -6.2291 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -6.6955 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 -5.8110 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -4.3891 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -3.4171 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 -3.7256 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 -3.6747 -2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -2.3208 -2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 -2.1849 -4.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -3.1073 -5.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 -4.3444 -5.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 -2.7905 -5.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 -3.7815 -6.4562 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8615 -3.4131 -7.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 -2.1401 -8.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -1.5847 -9.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -2.2552 -10.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4838 -0.2897 -9.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 0.8748 -8.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 1.0883 -9.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 2.2679 -8.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 2.6367 -8.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 1.5938 -8.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 1.2030 -6.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -3.7454 -5.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -2.4885 -6.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -2.4383 -5.4559 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.6625 -2.0336 -6.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6463 -1.2225 -4.2497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 -3.8655 -4.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -4.2512 -5.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8453 -5.5450 -4.4673 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1225 -5.8360 -4.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -5.3566 -2.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 -6.4728 -2.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3491 -6.1861 -0.6148 P 0 0 0 0 0 5 0 0 0 0 0 0 -6.7371 -5.7496 -0.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9278 -7.6088 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 -4.9376 -0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9792 -4.8300 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -3.7327 1.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6839 -2.4017 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7229 -1.3847 1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -0.0527 0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 0.3188 0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 0.9551 0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 2.0935 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 1.5452 3.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 2.6107 4.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 3.3959 3.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 4.4992 4.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 5.2928 4.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 5.9518 3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 6.8655 3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 7.4989 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6071 8.4293 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 7.9997 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 9.1106 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0795 8.6932 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9237 9.2494 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -3.5688 2.6858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -3.4077 3.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4452 -3.4045 2.2929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -3.2432 4.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -2.8629 4.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -3.8224 4.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -3.2901 5.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 -1.9715 4.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 -1.5299 4.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -0.1763 4.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 0.2326 4.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6266 1.5461 4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 2.6582 4.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 3.9742 4.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 5.1207 4.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 5.5559 5.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 4.7074 6.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 5.4009 7.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 4.4254 8.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 3.0784 8.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 4.9881 9.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -5.4302 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1233 -7.0219 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -5.7610 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -6.6033 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -7.7621 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9793 -6.0791 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -5.9544 0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -4.3857 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -4.1568 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -3.5873 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 -2.3680 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -4.7026 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -2.9553 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -4.4392 -2.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -3.8990 -2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -1.5704 -2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 -1.9906 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8003 -2.3278 -4.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -1.1061 -4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -4.7982 -6.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -3.3952 -8.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3045 -4.1971 -8.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -0.3487 -9.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 -0.1151 -10.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 0.7790 -7.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 1.7878 -9.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 1.2119 -10.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 0.1691 -8.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 3.1437 -8.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 2.0495 -7.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 3.5257 -7.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 2.9865 -9.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.7274 -8.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 2.0994 -8.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.9589 -6.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5633 0.3766 -6.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 2.0658 -6.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -3.9626 -4.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 -4.4745 -6.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -0.4990 -4.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 -4.4019 -6.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 -3.4459 -4.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1747 -6.3605 -4.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6471 -4.9780 -4.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -5.0470 -2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 -4.5095 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 -8.3740 -0.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -5.8006 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -4.5552 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0464 -3.8063 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5358 -2.2854 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 -2.4513 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 0.4522 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 1.3285 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 2.7599 1.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 2.7246 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 1.0244 3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 0.7520 3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 3.2377 4.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 2.1089 5.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 2.6877 3.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 3.9227 2.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1153 3.9828 5.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0367 5.0809 5.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 4.5944 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 6.0583 5.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0601 6.5517 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 5.1974 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 6.3809 3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 7.7183 3.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 6.6304 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 7.9072 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 9.4567 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0981 8.7012 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0549 7.0586 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6112 7.9401 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 10.0203 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8032 9.3685 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3339 7.6528 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2988 8.7745 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 8.1958 -1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6456 9.6208 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 9.8808 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -4.1941 5.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -2.5124 5.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -2.7009 6.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.8497 4.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -4.8253 5.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -4.0237 3.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 -3.2423 6.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -4.0169 4.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 -1.1816 4.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 -2.0764 3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -2.2601 4.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -1.5001 6.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 0.5412 4.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 -0.2584 3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 0.2999 6.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -0.6056 4.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 1.7491 4.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7892 1.5557 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 2.6541 5.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 2.4324 4.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 4.1756 4.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4809 3.9045 3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 6.0406 3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 4.9223 3.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 6.5493 5.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6352 5.9127 6.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 3.7451 6.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 4.5496 6.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 5.6088 8.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 6.3112 7.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 4.2348 7.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 2.6473 9.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 2.4111 7.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 3.1631 9.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 4.4870 10.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 4.8333 10.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 6.0830 9.7321 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 2 0 10 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 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 36 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 2 0 44 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 41 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 13101 1 6 14102 1 0 14103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 24118 1 0 25119 1 0 25120 1 0 29121 1 0 31122 1 0 31123 1 0 32124 1 1 33125 1 0 34126 1 0 34127 1 0 38128 1 0 40129 1 0 40130 1 0 41131 1 6 42132 1 0 42133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 64165 1 0 64166 1 0 65167 1 0 65168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 68173 1 0 68174 1 0 69175 1 0 69176 1 0 70177 1 0 70178 1 0 71179 1 0 71180 1 0 72181 1 0 72182 1 0 73183 1 0 73184 1 0 74185 1 0 74186 1 0 75187 1 0 75188 1 0 76189 1 0 76190 1 0 77191 1 0 77192 1 0 78193 1 0 78194 1 0 79195 1 0 80196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0 M END