HMDB0068897 RDKit 3D TG(i-22:0/i-22:0/19:0) 200199 0 0 0 0 0 0 0 0999 V2000 4.2221 -4.8344 -7.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -3.9045 -5.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -2.5195 -6.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 -1.4312 -5.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 -1.3091 -4.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 -2.4764 -3.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4062 -2.2985 -2.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1444 -1.2001 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 -1.4572 -1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -0.4695 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 0.9437 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 1.8576 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 3.2938 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 3.7182 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8622 5.1823 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4757 6.0264 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 5.8102 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 4.5156 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 4.3713 2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 5.3563 2.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 3.1814 2.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 2.7088 3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3625 3.2551 4.4869 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3178 2.3618 5.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 2.1947 4.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 1.6206 3.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 1.0898 2.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6757 1.5578 3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 0.7725 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 -0.6518 2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0349 -1.4082 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 -0.7762 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7329 -1.5227 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -2.8737 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2696 -3.7199 -2.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -5.0186 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 -5.9912 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -7.2476 -3.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 -6.9495 -2.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -8.2526 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1831 -8.1072 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -7.2393 -0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -7.0381 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 -8.2996 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -9.0446 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -8.2725 2.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -7.8551 3.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -9.1807 3.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 4.5796 4.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 5.6055 5.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3207 5.1919 5.9877 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6166 6.9928 5.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 7.7562 4.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 7.4012 4.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2292 6.1550 3.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 6.2107 2.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3279 7.2653 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 7.5875 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5942 6.6673 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 5.8220 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1700 4.7722 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2106 3.8601 -1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 3.2442 -2.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3391 2.5419 -2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 1.9170 -3.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 1.3183 -3.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 0.2482 -2.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -0.1950 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -1.2695 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -1.6487 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 -2.7189 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 -1.9743 -2.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -4.6588 -7.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 -4.6606 -7.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -5.8954 -6.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 -4.3621 -5.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -4.0518 -5.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -2.2312 -7.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 -2.4839 -7.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -1.5195 -4.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 -0.4164 -6.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7755 -1.0285 -5.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8096 -0.4205 -3.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6529 -3.2464 -4.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 -2.8763 -3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 -3.2427 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3389 -2.1764 -3.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0442 -0.1947 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 -1.1569 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -2.5181 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -1.4518 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3326 -0.5006 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5653 -0.7417 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 1.2878 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6522 0.9497 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 1.7055 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 1.4074 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 3.6657 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 3.8122 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 3.0853 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 3.4126 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8223 5.5662 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 5.3717 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 7.1014 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 6.0344 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9698 6.6924 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 5.9629 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 4.4437 2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 3.6740 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 2.9612 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 1.5875 3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 3.2101 5.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 2.7157 6.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 1.3731 5.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 2.5535 3.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1111 1.0474 4.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1862 0.7802 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 1.3147 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5668 -0.8242 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1998 -1.1939 3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7209 -2.4601 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 -1.4374 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 0.2560 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 -0.6364 -0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.9145 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8498 -1.5916 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 -3.4730 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 -2.6953 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 -3.9596 -2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -3.2470 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -5.4048 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 -4.6921 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -5.5059 -4.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5688 -6.2921 -3.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2885 -7.7333 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 -7.9161 -3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8552 -6.5126 -3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -6.2610 -1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -8.7037 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -8.9797 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -9.1153 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 -7.6585 -2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -6.2099 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -7.5972 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -6.6108 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 -6.2947 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 -7.9794 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 -8.9735 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -9.4971 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -9.9265 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 -7.3292 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 -8.7113 3.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -7.0401 2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -7.3739 4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 -9.9364 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -8.5992 4.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -9.7620 3.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 7.1632 6.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6378 7.6360 5.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 8.0436 3.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5579 8.8090 4.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 7.2623 5.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 8.2493 3.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1624 5.2361 4.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 6.2510 3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 5.2218 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 6.3877 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 8.2750 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 7.1606 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 8.3329 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 8.3605 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 6.0196 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 7.3233 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5656 6.4460 -2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 5.3436 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 5.2342 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3185 4.1739 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4504 3.0690 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 4.4691 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4914 3.9744 -3.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4002 2.5231 -3.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 1.6885 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 3.1952 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 1.1196 -4.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 2.6882 -4.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 0.9226 -4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7895 2.1838 -3.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 0.6639 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -0.6249 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 0.6626 -1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 -0.5605 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 -0.9599 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 -2.1396 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 -0.7320 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -3.6499 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9139 -2.8229 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -2.3805 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -2.7216 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 -2.3502 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 -1.0488 -2.7722 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 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 2 0 26 28 1 0 28 29 1 0 29 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 46 48 1 0 23 49 1 0 49 50 1 0 50 51 2 0 50 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 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 70 71 1 0 70 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 22110 1 0 22111 1 0 23112 1 1 24113 1 0 24114 1 0 28115 1 0 28116 1 0 29117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 44148 1 0 45149 1 0 45150 1 0 46151 1 0 47152 1 0 47153 1 0 47154 1 0 48155 1 0 48156 1 0 48157 1 0 52158 1 0 52159 1 0 53160 1 0 53161 1 0 54162 1 0 54163 1 0 55164 1 0 55165 1 0 56166 1 0 56167 1 0 57168 1 0 57169 1 0 58170 1 0 58171 1 0 59172 1 0 59173 1 0 60174 1 0 60175 1 0 61176 1 0 61177 1 0 62178 1 0 62179 1 0 63180 1 0 63181 1 0 64182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END