HMDB0089970 RDKit 3D CL(i-13:0/i-12:0/i-14:0/a-13:0)[rac] 198197 0 0 0 0 0 0 0 0999 V2000 -0.6713 6.6604 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 6.6509 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 7.7141 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 7.4998 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7114 8.0031 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 8.4547 2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8199 7.6281 3.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 8.3945 4.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 7.6606 4.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 7.2552 4.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 6.6153 4.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 6.1331 4.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 5.0107 3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9006 4.4890 3.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 4.4835 2.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 3.4355 1.6608 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7799 2.2381 1.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 1.3044 1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 0.6065 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 0.8199 0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 -0.3674 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -0.9355 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2857 -1.6527 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -2.3192 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -3.0095 -2.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -2.1241 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -1.2078 -3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -0.2903 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -0.9771 -2.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 0.0709 -2.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0091 -0.4811 -2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0809 -1.2553 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0640 0.6033 -2.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 3.8852 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 4.7330 0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 5.1388 -1.4700 P 0 0 0 0 0 5 0 0 0 0 0 0 3.1176 6.5732 -1.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 4.6983 -2.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 4.1286 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 3.6664 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 2.7366 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 3.3564 -1.5965 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 2.1347 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 1.1921 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 0.4832 1.7029 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9864 0.5688 1.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 1.1802 3.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -1.1510 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -1.9195 2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -3.3695 2.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5756 -4.1506 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -4.1027 0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -4.8907 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -5.5790 -0.8791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 -4.8803 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2448 -5.8975 -2.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5660 -5.8439 -3.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 -6.1028 -2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9784 -6.0344 -3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0902 -4.7148 -3.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1976 -3.5907 -2.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2948 -2.2372 -3.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4955 -2.1880 -4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6247 -0.8679 -5.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7455 0.3018 -4.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4386 -0.6132 -6.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 -3.5209 3.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -4.0662 4.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -4.4488 5.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -4.2303 4.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5608 -4.1056 3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -4.3270 3.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -4.2442 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 -4.5126 3.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 -4.4548 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 -4.7491 2.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7880 -4.7248 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8873 -3.3818 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2307 -2.2824 1.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9223 -3.3707 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 6.1305 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 7.7451 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 6.2844 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 6.6185 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 5.6539 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7148 8.6742 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8623 6.5356 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 7.5312 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 8.3070 -0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 8.8341 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 7.0735 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 9.4909 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 8.7459 3.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 6.6473 3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 7.5982 2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 9.3979 3.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 8.5914 4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 6.7579 5.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 8.2722 5.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 8.1723 3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 6.5816 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 7.4139 5.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 5.8349 5.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 7.0135 3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0951 5.8313 4.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 2.9989 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3116 1.8020 2.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 2.5558 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -1.2344 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 0.0844 -1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 -1.7491 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3224 -0.2314 -2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -2.4530 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -0.9229 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -1.5835 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -3.0819 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -3.7207 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -3.6619 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 -1.5310 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -2.7913 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2719 -1.7745 -4.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 -0.6032 -3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 0.1663 -3.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 0.5658 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 -1.6732 -3.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 -1.5761 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 0.8670 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 0.6040 -3.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3378 -1.1693 -2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7922 -2.1065 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5022 -0.6645 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 -1.6924 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 1.1138 -3.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0070 0.2361 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7181 1.4043 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8522 4.5549 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 3.0763 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 4.3996 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 4.5885 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 3.1282 -0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 1.8420 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 3.8781 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 1.6345 0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 2.9497 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 0.6446 3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 -1.8739 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -1.4492 3.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1563 -3.8143 3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -5.2364 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -3.8708 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -5.1394 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -3.8990 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4589 -5.6662 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -6.9090 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 -4.7779 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 -6.5549 -3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 -7.1401 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8566 -5.4394 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9050 -6.1852 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9508 -6.8723 -3.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3312 -4.5612 -4.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0700 -4.7436 -4.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3727 -3.6021 -2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1490 -3.6940 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3701 -2.0490 -4.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 -1.4708 -2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3849 -2.4113 -3.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4112 -2.9624 -5.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5389 -0.9108 -5.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3772 0.1363 -3.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7151 0.6365 -3.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1960 1.1377 -4.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6665 -0.0873 -5.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0505 -1.5330 -6.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7071 0.0805 -6.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -5.2377 5.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 -3.4907 5.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2297 -4.9318 2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -3.1682 2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 -3.6072 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -5.3332 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -5.0816 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -3.3092 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 -3.8809 4.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 -5.5762 3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 -3.4158 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1321 -5.2197 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9781 -3.9638 3.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7502 -5.7056 3.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6646 -5.5467 0.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7750 -4.8870 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9164 -3.1075 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 -2.1296 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3625 -1.3430 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2345 -2.4583 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6779 -2.5549 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 -3.1621 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4455 -4.3497 -0.0955 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 3 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 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 31 33 1 0 16 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 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 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 2 0 53 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 62 63 1 0 63 64 1 0 64 65 1 0 64 66 1 0 50 67 1 0 67 68 1 0 68 69 2 0 68 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 78 80 1 0 1 81 1 0 1 82 1 0 1 83 1 0 2 84 1 0 2 85 1 0 3 86 1 0 4 87 1 0 4 88 1 0 4 89 1 0 5 90 1 0 5 91 1 0 6 92 1 0 6 93 1 0 7 94 1 0 7 95 1 0 8 96 1 0 8 97 1 0 9 98 1 0 9 99 1 0 10100 1 0 10101 1 0 11102 1 0 11103 1 0 12104 1 0 12105 1 0 16106 1 1 17107 1 0 17108 1 0 21109 1 0 21110 1 0 22111 1 0 22112 1 0 23113 1 0 23114 1 0 24115 1 0 24116 1 0 25117 1 0 25118 1 0 26119 1 0 26120 1 0 27121 1 0 27122 1 0 28123 1 0 28124 1 0 29125 1 0 29126 1 0 30127 1 0 30128 1 0 31129 1 0 32130 1 0 32131 1 0 32132 1 0 33133 1 0 33134 1 0 33135 1 0 34136 1 0 34137 1 0 38138 1 0 40139 1 0 40140 1 0 41141 1 0 42142 1 0 43143 1 0 43144 1 0 47145 1 0 49146 1 0 49147 1 0 50148 1 1 51149 1 0 51150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 60162 1 0 61163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 64169 1 0 65170 1 0 65171 1 0 65172 1 0 66173 1 0 66174 1 0 66175 1 0 70176 1 0 70177 1 0 71178 1 0 71179 1 0 72180 1 0 72181 1 0 73182 1 0 73183 1 0 74184 1 0 74185 1 0 75186 1 0 75187 1 0 76188 1 0 76189 1 0 77190 1 0 77191 1 0 78192 1 0 79193 1 0 79194 1 0 79195 1 0 80196 1 0 80197 1 0 80198 1 0 M END