HMDB0067685 RDKit 3D TG(i-22:0/i-20:0/14:0) 179178 0 0 0 0 0 0 0 0999 V2000 -4.0114 -3.0573 -1.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 -2.2568 -2.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -2.4195 -2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -3.8628 -2.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -4.1781 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -3.9338 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -2.5540 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -1.7331 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 -0.3452 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 0.7280 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 0.7213 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 0.5929 2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 0.6648 3.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 0.4142 4.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0047 0.9053 5.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -0.3791 4.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -0.7661 5.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -1.6883 4.6977 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0761 -0.7881 3.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 -1.2980 3.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1741 -2.1794 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0846 -2.6105 1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 -2.5482 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 -3.2371 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -2.4613 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 -3.3715 -2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -2.8324 -3.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -2.3695 -4.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -1.2180 -3.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -0.8396 -4.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 0.2790 -4.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 1.5553 -3.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 2.6588 -3.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 3.8885 -3.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0241 5.0252 -2.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 6.2030 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0732 7.3808 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 7.0846 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 6.6728 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 6.3701 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 5.2781 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 5.1916 3.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 5.6837 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -2.7709 4.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -4.0540 4.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -4.1512 5.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2159 -5.2878 4.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -5.1492 3.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -4.3772 4.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -4.3370 3.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 -3.5017 4.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -3.4704 3.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -3.0252 1.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -1.6802 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 -0.5297 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 -0.3327 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7835 -0.1491 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 1.0297 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4551 1.1800 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8445 1.3848 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5893 2.5976 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8226 2.8827 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6513 4.1801 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9729 4.6200 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9237 5.2823 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -3.9266 -2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 -3.4235 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 -2.3989 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 -2.6180 -3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 -1.1757 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 -1.8275 -2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -2.0209 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3083 -4.1594 -3.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 -4.5101 -1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -3.7922 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -5.3136 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 -4.4003 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 -4.5319 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -2.1463 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -2.7077 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 -1.7344 -1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -2.3000 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6111 -0.0122 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 -0.3158 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 1.7558 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3588 0.7897 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 1.7260 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 -0.0039 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.4552 2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 1.3417 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 1.6508 3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 -0.1515 3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 0.1011 5.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -1.3343 6.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 -2.0407 5.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -0.2794 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 0.0573 4.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -1.5848 1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0893 -3.0886 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -4.2461 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 -3.5003 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 -2.2724 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7280 -1.5730 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6592 -4.2874 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3909 -3.8649 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6841 -3.5806 -4.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -1.9668 -3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -3.2603 -4.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1523 -2.1123 -5.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -1.5480 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -0.3787 -3.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -0.5533 -5.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 -1.7403 -4.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 0.5638 -4.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 0.0418 -3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7089 1.2999 -2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 1.8612 -4.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 2.9878 -4.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 2.4133 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 3.6456 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 4.2510 -3.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 5.3219 -3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 4.6957 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 5.8708 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 6.5587 -3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 7.6524 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 8.2595 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 8.0121 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 6.3131 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 5.8023 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 7.5165 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 6.1177 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 7.3251 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 4.2890 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 4.7975 4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 6.1656 3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 4.4696 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 5.5563 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.7524 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0452 5.0840 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -5.8310 3.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -5.9581 5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -4.7410 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -6.1953 3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -4.8460 5.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 -3.3330 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 -5.3660 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1526 -3.8856 2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6098 -4.0082 5.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 -2.4935 4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -2.9160 4.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1772 -4.5303 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -3.7970 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -3.0394 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -1.6345 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -1.5893 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 -0.7052 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 0.4357 2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7026 0.6235 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0182 -1.1177 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8866 0.1031 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 -1.0676 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 0.7123 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 1.8809 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8589 2.0740 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 0.3275 -2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8238 1.4119 -3.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4905 0.4654 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6319 2.5237 -1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1319 3.4922 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9566 3.0882 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4330 2.1204 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5853 3.9457 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0797 5.7423 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1361 4.4319 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9446 4.2344 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1646 5.2502 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1445 6.2734 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8071 5.1353 -0.6988 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 2 0 14 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 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 41 43 1 0 18 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 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 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 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 17 93 1 0 17 94 1 0 18 95 1 1 19 96 1 0 19 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 42135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 43140 1 0 47141 1 0 47142 1 0 48143 1 0 48144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END