HMDB0069502 RDKit 3D TG(i-24:0/i-22:0/i-15:0) 194193 0 0 0 0 0 0 0 0999 V2000 3.0498 -4.8777 -7.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 -6.1373 -6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -6.8967 -6.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -5.6643 -5.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9181 -6.8914 -4.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -6.5176 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 -5.8036 -2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 -5.3879 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7005 -4.4568 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3159 -4.0661 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8715 -5.2318 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -4.8168 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4870 -4.1672 2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3617 -5.0752 3.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 -4.5078 3.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -3.2761 3.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 -2.7601 4.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7081 -1.6681 3.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -0.3586 3.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 -0.3922 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 0.9670 1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 2.0328 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 3.3530 1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1152 4.4904 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 5.6869 1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7373 4.3098 1.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 5.4589 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 5.2476 1.5868 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3187 4.8205 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 3.5118 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 2.4030 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 2.5714 1.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 1.0306 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 0.0632 1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.3073 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -1.9919 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -3.3694 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -4.2807 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 -4.6223 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 -5.5142 2.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -5.9541 3.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -6.7760 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 -7.1671 4.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -8.0197 4.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -7.3070 3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -8.3998 5.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 4.5851 2.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 5.2078 3.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 6.4244 3.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 4.4617 5.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5034 3.9576 4.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 5.1479 4.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 4.5640 4.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9220 5.5512 4.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7087 6.5308 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 5.9402 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5644 5.0818 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 4.5653 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8401 5.6312 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 5.0309 -2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0992 6.1531 -3.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5766 5.6035 -4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 6.6030 -5.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 7.7131 -5.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 7.5780 -5.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 6.8570 -3.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 6.9392 -3.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 6.3678 -5.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 4.9169 -5.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 6.4950 -4.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -4.1268 -7.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 -5.1931 -8.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 -4.4355 -6.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 -6.7818 -7.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 -7.9914 -6.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -6.5274 -5.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 -6.6489 -7.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -5.0299 -5.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -5.0653 -4.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1347 -7.5735 -4.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 -7.3834 -5.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 -7.4769 -3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 -5.9562 -3.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -4.8791 -3.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -6.4479 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -4.8772 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8688 -6.3029 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -3.5167 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5241 -4.8730 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5273 -3.5925 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0912 -3.2800 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6803 -5.7525 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1315 -5.9958 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3494 -4.1473 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -5.7454 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0469 -3.9206 3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1082 -3.2559 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 -5.4198 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7657 -6.0122 3.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 -4.1891 4.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -5.2073 4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2188 -3.5566 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 -2.5690 3.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 -3.6164 4.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -2.4597 5.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 -1.4785 4.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -2.0331 3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.4107 3.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 0.1009 4.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -1.1044 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -0.6301 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 1.2835 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 0.9262 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 1.7400 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 2.1761 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 3.5699 2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 3.2441 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 6.1388 2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 5.9954 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 6.3739 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 5.1798 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 5.4142 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 1.0596 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.7300 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 0.4918 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 0.0969 1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3867 -1.3008 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 -1.9507 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -2.1091 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -1.3899 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -3.8438 -0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3517 -3.2186 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3343 -3.8971 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -5.2574 -0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 -5.2037 1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 -3.7301 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 -4.8950 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -6.3653 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 -5.0394 4.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -6.5151 4.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -7.6745 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -6.1585 2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -7.7261 5.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 -6.2669 5.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 -8.9597 3.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -7.7160 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -7.4301 3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -6.2053 3.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -8.5459 5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -9.3366 6.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2475 -7.5932 6.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 5.1414 5.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 3.6276 5.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 3.2282 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 3.5439 5.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 5.7013 3.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 5.7548 5.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 3.9560 5.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 3.8119 3.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1947 6.0363 5.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8384 4.9546 4.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6434 7.1720 3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9108 7.2656 3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 6.7914 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5523 5.3149 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4730 5.7354 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8508 4.2346 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8805 3.8601 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1921 3.9455 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 6.4031 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8242 6.1261 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 4.5642 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0582 4.2915 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 6.8815 -2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 6.6365 -3.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4563 4.9889 -5.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 4.8379 -4.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3243 7.0478 -5.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 6.0457 -6.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8451 8.4506 -4.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4814 8.3571 -6.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4319 7.1221 -6.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 8.6037 -5.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 7.3913 -3.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 5.7760 -3.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 6.3993 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7111 8.0006 -3.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 6.9714 -5.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 4.6154 -6.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 4.6455 -5.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 4.3132 -4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 5.6529 -3.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 7.4380 -4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7946 6.3817 -5.6167 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 44 46 1 0 28 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 51 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 68 70 1 0 1 71 1 0 1 72 1 0 1 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 3 77 1 0 4 78 1 0 4 79 1 0 5 80 1 0 5 81 1 0 6 82 1 0 6 83 1 0 7 84 1 0 7 85 1 0 8 86 1 0 8 87 1 0 9 88 1 0 9 89 1 0 10 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 22114 1 0 22115 1 0 23116 1 0 23117 1 0 27118 1 0 27119 1 0 28120 1 1 29121 1 0 29122 1 0 33123 1 0 33124 1 0 34125 1 0 34126 1 0 35127 1 0 35128 1 0 36129 1 0 36130 1 0 37131 1 0 37132 1 0 38133 1 0 38134 1 0 39135 1 0 39136 1 0 40137 1 0 40138 1 0 41139 1 0 41140 1 0 42141 1 0 42142 1 0 43143 1 0 43144 1 0 44145 1 0 45146 1 0 45147 1 0 45148 1 0 46149 1 0 46150 1 0 46151 1 0 50152 1 0 50153 1 0 51154 1 0 51155 1 0 52156 1 0 52157 1 0 53158 1 0 53159 1 0 54160 1 0 54161 1 0 55162 1 0 55163 1 0 56164 1 0 56165 1 0 57166 1 0 57167 1 0 58168 1 0 58169 1 0 59170 1 0 59171 1 0 60172 1 0 60173 1 0 61174 1 0 61175 1 0 62176 1 0 62177 1 0 63178 1 0 63179 1 0 64180 1 0 64181 1 0 65182 1 0 65183 1 0 66184 1 0 66185 1 0 67186 1 0 67187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 M END