HMDB0090736 RDKit 3D CL(i-14:0/a-13:0/i-14:0/i-12:0)[rac] 201200 0 0 0 0 0 0 0 0999 V2000 -3.2630 6.9437 8.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 5.8792 8.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 6.5194 7.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 7.1489 6.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 5.6745 6.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 4.8771 7.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 3.7934 8.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 3.1459 8.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 2.5844 7.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.5309 7.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 0.9814 5.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -0.0569 5.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 0.5070 4.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 0.6072 5.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 0.9263 3.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 1.4465 2.5907 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8836 1.0911 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 1.7584 0.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 1.7362 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 1.0143 -1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 2.6076 -1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 2.8015 -3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 1.5951 -4.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 1.9810 -5.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 0.8690 -6.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 0.4264 -6.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -0.6519 -7.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 -1.1982 -7.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 -2.2345 -8.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2119 -2.8294 -8.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6944 -3.5072 -7.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -4.6154 -7.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 -4.2100 -8.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 2.9991 2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 2.8928 1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 4.2061 1.4311 P 0 0 0 0 0 5 0 0 0 0 0 0 2.7537 4.8353 2.6598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 5.3679 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 3.6971 0.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 4.5165 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 3.9705 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 4.8981 -2.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 2.6016 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 1.5883 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 0.0917 -1.7602 P 0 0 0 0 0 5 0 0 0 0 0 0 5.8344 -0.4926 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 0.2180 -3.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 -1.0506 -1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -1.1419 -2.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -2.2302 -1.9836 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5703 -2.2476 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 -3.3850 -0.6026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -3.7892 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -3.0575 1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8532 -5.0036 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -5.3811 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -4.5346 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -3.1988 1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 -2.9759 3.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2222 -3.4505 3.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 -3.0675 5.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -3.6617 6.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -3.1778 5.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -3.6709 6.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -5.1445 6.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -5.3748 7.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -5.9509 7.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -2.1539 -2.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -3.1813 -3.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -4.2366 -3.7207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 -3.1966 -4.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -1.9881 -4.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 -1.7836 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5395 -0.5161 -3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3085 -0.1636 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 1.0891 -2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1431 1.0295 -3.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9055 2.3289 -3.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9512 2.3146 -4.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 2.0851 -6.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0022 1.2915 -4.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 6.9030 8.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 7.9194 8.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 6.8414 9.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 5.4127 9.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 5.1097 7.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 7.4214 7.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 6.2906 5.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 7.4205 6.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5147 7.9879 5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 6.3442 6.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 5.0313 6.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 4.4015 6.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 5.5157 8.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 2.9850 8.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 4.2070 9.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 3.8853 9.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 2.3307 9.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0299 3.3048 7.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 2.0074 8.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 2.0266 6.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 0.7057 7.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 1.7674 5.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 0.4936 6.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -0.9093 5.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -0.4042 4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 1.4638 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 1.3029 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -0.0268 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 2.1504 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 3.6234 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 3.3499 -3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 3.5367 -3.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 1.2477 -3.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 0.8104 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 2.4246 -5.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 2.8435 -5.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 1.1296 -7.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -0.0418 -6.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 1.2804 -6.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 0.0505 -5.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -0.2254 -8.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 -1.4919 -7.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5528 -0.3704 -7.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 -1.6073 -6.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 -1.7155 -9.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -3.0089 -8.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1957 -3.5711 -9.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -2.0034 -9.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 -2.8058 -6.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2061 -5.2204 -6.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -4.2057 -6.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 -5.2366 -8.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7679 -5.1674 -8.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5953 -3.5231 -8.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5642 -4.3894 -7.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 3.5235 1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 3.3104 3.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 5.3607 1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 4.8201 -1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 5.5075 -0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7264 4.0452 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 5.7211 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 2.3333 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 2.5245 -2.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -0.4162 -3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.1749 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -1.0671 -3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -3.2307 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.3648 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -2.2350 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 -5.9067 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 -5.1054 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -5.6509 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -6.4314 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 -4.5443 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0788 -5.1586 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -2.4870 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 -2.7497 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 -1.8687 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3118 -3.4292 3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 -2.8519 3.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 -4.5290 3.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 -3.5434 5.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 -1.9871 5.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -4.7707 6.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -3.4447 7.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 -2.0382 5.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -3.4763 4.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -3.1578 6.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -3.3614 7.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -5.5806 5.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 -5.2423 6.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -6.4200 7.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 -4.6959 8.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -6.5844 6.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -6.6967 8.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -5.3225 8.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -3.3147 -5.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -4.0869 -4.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4592 -1.0680 -5.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 -2.0943 -5.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -1.6117 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 -2.6411 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 0.3038 -3.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 -0.5631 -4.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 -0.0297 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 -0.9900 -2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6262 1.2949 -1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 1.9669 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5731 0.8988 -4.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8442 0.2053 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 2.4586 -2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1668 3.1586 -3.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 3.3310 -4.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2603 1.9988 -6.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5883 2.9583 -6.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8567 1.1886 -6.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0018 1.7703 -4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7944 0.7531 -3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0987 0.5674 -5.3095 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 65 66 1 0 65 67 1 0 50 68 1 0 68 69 1 0 69 70 2 0 69 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 4 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 10101 1 0 10102 1 0 11103 1 0 11104 1 0 12105 1 0 12106 1 0 16107 1 1 17108 1 0 17109 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 25118 1 0 25119 1 0 26120 1 0 26121 1 0 27122 1 0 27123 1 0 28124 1 0 28125 1 0 29126 1 0 29127 1 0 30128 1 0 30129 1 0 31130 1 0 32131 1 0 32132 1 0 32133 1 0 33134 1 0 33135 1 0 33136 1 0 34137 1 0 34138 1 0 38139 1 0 40140 1 0 40141 1 0 41142 1 0 42143 1 0 43144 1 0 43145 1 0 47146 1 0 49147 1 0 49148 1 0 50149 1 6 51150 1 0 51151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 58159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 64170 1 0 64171 1 0 65172 1 0 66173 1 0 66174 1 0 66175 1 0 67176 1 0 67177 1 0 67178 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