HMDB0069639 RDKit 3D TG(i-24:0/i-16:0/i-22:0) 197196 0 0 0 0 0 0 0 0999 V2000 -4.0283 -5.3394 -9.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -6.1877 -8.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -7.5638 -8.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 -6.1199 -7.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -6.9336 -6.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7142 -6.7553 -5.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9006 -7.5191 -4.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -7.1119 -3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0446 -5.6644 -3.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0445 -5.3070 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6324 -5.5176 -2.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6232 -5.0903 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -5.3031 -1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 -4.9091 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -5.5999 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -4.9499 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -5.4553 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.7520 2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -3.2699 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -2.5641 3.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -1.0642 3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 -0.6684 4.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 0.7566 4.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 1.7170 4.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1933 1.4301 4.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 3.0185 5.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 3.9449 4.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 5.2170 5.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6939 6.2714 5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3922 6.6819 3.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 7.5899 3.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 8.0693 3.8119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 8.0918 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 7.2716 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7573 7.0182 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3258 6.3376 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0363 4.9883 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 4.6581 -1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 3.2670 -1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 2.1678 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 1.9628 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 1.6444 0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 0.4016 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1443 0.0453 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 -1.1977 -1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -1.5723 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -0.4977 -2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -0.9574 -1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 0.1413 -2.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4803 0.4884 -3.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 -0.6576 -4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 -1.1905 -4.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 -0.2286 -6.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 5.8009 5.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 6.0860 6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 5.8563 7.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 6.6786 5.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1734 5.5380 5.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 6.1137 5.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 5.0044 4.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 4.1008 6.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3127 2.9606 5.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 3.4983 5.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6177 2.3806 5.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 1.5092 3.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 0.4118 3.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 0.7958 3.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3317 1.6427 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6611 0.9689 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3934 -0.3125 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8450 1.8804 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9388 -4.7000 -9.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 -6.0172 -10.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 -4.7056 -9.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -5.7378 -7.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 -8.3310 -7.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -7.9349 -9.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 -7.5058 -8.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 -6.4177 -8.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4412 -5.0579 -7.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5426 -6.6488 -5.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1419 -7.9917 -6.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4780 -7.1388 -6.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9118 -5.6847 -5.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9403 -7.3426 -4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 -8.6075 -4.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1836 -7.7047 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8733 -7.2935 -3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 -5.4249 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 -5.0162 -3.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2608 -5.9591 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -4.2372 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -4.9542 -3.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -6.5833 -2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -4.0455 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 -5.7374 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -6.3884 -2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -4.7956 -2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -3.7925 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -5.1005 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 -5.2499 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -6.6863 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 -3.8708 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 -4.9087 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -6.5359 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -5.2487 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3224 -5.1643 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -5.0315 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -2.8168 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -3.0039 3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -2.9533 3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9152 -2.7859 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -0.5835 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 -0.6677 3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 -0.9527 5.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -1.3384 4.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 1.0782 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 0.8670 5.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1293 4.1429 3.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 3.4427 5.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 5.0267 6.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 7.1632 5.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 5.8190 5.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 8.3385 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 9.1179 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 7.9629 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 6.4357 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2409 8.0466 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 6.5237 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1759 7.0062 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4940 6.4038 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4496 4.1982 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6558 4.7740 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1039 4.5064 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1678 5.4477 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4784 3.0744 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 3.2540 -2.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1081 2.3030 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 1.2195 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 2.8598 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 1.1349 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2618 2.4692 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 1.5328 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 0.3981 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -0.4377 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -0.0850 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 0.8917 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -1.0752 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -2.0371 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -1.7546 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -2.5217 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 0.4287 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8188 -0.3447 -3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0975 -1.0521 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0553 -1.9240 -2.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5932 1.0695 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -0.0789 -2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 1.3147 -4.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 0.9437 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 -1.4896 -4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -0.4841 -5.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -2.0860 -5.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -1.5379 -3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -0.8544 -7.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 0.8639 -6.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 -0.3180 -6.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 7.2704 5.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 7.2904 6.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 4.8355 4.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 4.9613 6.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 6.8365 4.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 6.6749 6.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 5.4381 4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 4.4531 4.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 3.7229 6.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8398 4.7175 6.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 2.3710 5.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 2.3246 6.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 4.0982 6.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 4.0652 4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7628 1.8141 6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5982 2.8297 4.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 1.0169 4.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6828 2.1175 3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4656 -0.2536 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1071 -0.2459 4.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9132 1.2843 3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9062 -0.1398 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4056 1.7718 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9593 2.6718 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 0.8053 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6705 -0.3908 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3292 -0.4553 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6875 -1.1494 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7399 1.3058 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8457 2.3793 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0881 2.6877 -0.4629 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 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 51 52 1 0 51 53 1 0 28 54 1 0 54 55 1 0 55 56 2 0 55 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 68 69 1 0 69 70 1 0 69 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 3 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 21113 1 0 21114 1 0 22115 1 0 22116 1 0 23117 1 0 23118 1 0 27119 1 0 27120 1 0 28121 1 1 29122 1 0 29123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 49156 1 0 49157 1 0 50158 1 0 50159 1 0 51160 1 0 52161 1 0 52162 1 0 52163 1 0 53164 1 0 53165 1 0 53166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END