HMDB0070487 RDKit 3D TG(i-24:0/i-15:0/21:0) 191190 0 0 0 0 0 0 0 0999 V2000 -4.0028 -8.9081 -3.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -7.7154 -2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 -6.9273 -1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -6.4223 -2.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 -5.5426 -3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 -5.1016 -4.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -4.2435 -5.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0459 -3.8572 -6.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -3.0269 -5.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -2.7781 -6.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 -1.9393 -6.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -2.4556 -5.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.5566 -4.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0628 -1.7620 -3.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -1.7457 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 -2.6390 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6496 -2.8083 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -1.5405 -1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -1.8661 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 -0.6338 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 0.0527 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 1.2150 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 -0.4448 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.4041 2.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 -0.4815 3.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0701 -1.5977 3.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.9623 4.0454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4212 -1.5866 4.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -2.8307 4.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 -0.7592 4.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -0.5428 3.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 0.1564 2.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 0.4201 1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -0.8127 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2524 -0.5799 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0811 0.1293 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1672 -0.5340 -1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2791 0.2862 -3.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4552 -0.3081 -4.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -0.3763 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 0.8248 -4.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2473 1.9315 -3.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 3.0315 -3.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 4.1863 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 3.8521 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 5.1403 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 4.8915 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 6.2369 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 6.1195 2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 5.1862 3.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 5.6136 3.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 5.1525 5.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 0.1720 4.5446 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 0.3891 5.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -0.0261 4.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 1.0551 6.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8754 1.3350 6.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 0.1676 6.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 0.5408 7.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8212 1.5707 6.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 1.1252 5.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5051 2.2771 4.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5438 1.9332 2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1372 3.0477 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 4.3449 2.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9223 4.1780 1.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1393 5.4478 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6891 6.5506 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 5.9859 3.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -9.1255 -2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0421 -8.6838 -4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5768 -9.8370 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 -6.9908 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3459 -8.0624 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 -7.5303 -0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 -6.0709 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8206 -7.2642 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 -5.8169 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -6.0684 -4.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 -4.6733 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -5.9886 -4.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 -4.5385 -3.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 -4.8801 -6.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 -3.3618 -5.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5338 -4.7682 -6.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -3.3104 -7.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -3.5846 -4.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -2.0588 -5.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6328 -2.4415 -7.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -3.7962 -6.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -0.8856 -6.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 -1.8881 -7.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 -2.3866 -4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2361 -3.5030 -5.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7136 -0.4557 -4.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -1.5081 -5.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 -2.7720 -4.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9934 -1.0714 -3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -0.6323 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9662 -1.7975 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -3.7044 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 -2.5021 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -3.4241 -0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -3.4180 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -0.8100 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 -1.1489 -0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 -2.6832 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -2.2249 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 0.0479 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -1.0116 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 0.7348 2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 1.2798 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -0.8543 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -2.2764 4.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2376 -2.2010 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 -1.2035 5.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1521 0.2387 5.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 0.1245 4.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 -1.5162 3.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -0.4583 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 1.1234 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 1.0254 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0615 1.0714 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4444 -1.3436 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3729 -1.5528 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0499 0.0028 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7554 -1.5802 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6816 1.1476 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0887 0.3332 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5551 -1.5341 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 -0.5589 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3655 0.0938 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 1.3401 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 -1.3705 -4.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 0.1938 -5.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 -0.9437 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 -1.1384 -4.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 0.5139 -4.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 1.2463 -5.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 2.3985 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 1.5993 -2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 3.3488 -4.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 2.5368 -3.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 4.5254 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 5.0620 -3.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 3.1153 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 3.4012 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 5.4948 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 5.8599 -1.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 4.1839 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 4.5226 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 6.5563 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 7.0003 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 7.1421 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 5.8357 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 4.1669 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 4.9211 4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 5.5634 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 6.6399 4.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 4.3129 5.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4442 5.0010 5.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 6.0936 5.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 0.4755 7.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 2.0415 6.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 2.1286 6.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 1.8105 7.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 -0.5927 7.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9305 -0.2783 5.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -0.3415 7.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1491 0.9594 8.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8609 1.7375 6.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 2.5253 6.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8926 0.9147 4.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5466 0.2617 4.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 3.2114 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5354 2.4611 4.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 1.6541 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1748 1.0270 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1692 3.2769 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 2.8004 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8843 5.0770 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4999 4.7021 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 3.9058 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4461 3.3813 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 5.2995 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 6.7428 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 7.4534 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 6.1850 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 5.3194 4.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 6.9502 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 6.2430 3.5613 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 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 2 0 28 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 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 25 53 1 0 53 54 1 0 54 55 2 0 54 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 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 24111 1 0 24112 1 0 25113 1 6 26114 1 0 26115 1 0 30116 1 0 30117 1 0 31118 1 0 31119 1 0 32120 1 0 32121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 47151 1 0 48152 1 0 48153 1 0 49154 1 0 49155 1 0 50156 1 0 51157 1 0 51158 1 0 51159 1 0 52160 1 0 52161 1 0 52162 1 0 56163 1 0 56164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END