HMDB0070464 RDKit 3D TG(i-24:0/i-18:0/i-15:0) 182181 0 0 0 0 0 0 0 0999 V2000 -6.2474 -2.7602 6.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8603 -1.3205 6.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -1.1767 7.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7851 -0.3756 7.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1814 -0.3285 6.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3452 0.0560 5.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7087 1.3985 5.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8808 1.9221 3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3339 0.9555 2.7744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5182 1.6186 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2134 0.9730 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9016 0.4097 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5597 -0.8558 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.3337 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 -2.6208 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -2.8903 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -1.9959 2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -2.5159 4.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 -3.8869 4.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 -3.8040 3.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -2.8524 4.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -2.6003 4.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.0073 2.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 -1.6028 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -1.5172 1.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -1.3308 3.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -0.9233 2.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 0.4977 2.3736 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4278 1.3986 3.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 1.1504 2.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.6196 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 2.2307 0.9779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 1.4301 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 2.2401 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 1.9869 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 2.3437 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 1.8509 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.3776 -1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 0.2296 -3.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -1.2007 -3.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.9241 -3.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -3.3512 -4.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -4.1279 -3.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 -4.2034 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -4.8913 -1.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -4.9835 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 0.7971 2.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3124 1.0860 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 1.0433 0.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7347 1.3829 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 2.0853 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0428 3.4401 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 3.9180 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 3.5977 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1787 2.2529 -2.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9239 2.3092 -4.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 0.9146 -4.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 0.8322 -6.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3051 1.7325 -6.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 1.6102 -8.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 2.4195 -8.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 2.2751 -8.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 2.5087 -7.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 2.3634 -7.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 0.9802 -8.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 2.6019 -6.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 -3.3965 6.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -3.0098 7.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8388 -3.0163 5.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 -1.0385 5.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 -2.1102 7.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -0.7287 6.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -0.4555 8.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7945 -0.6553 8.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3185 0.6360 7.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7141 -1.2987 7.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7514 0.4074 7.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4227 0.1376 5.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8766 -0.7131 4.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1543 2.1099 5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6185 1.3729 5.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3358 2.8855 3.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9727 2.0756 3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8230 -0.0198 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 0.8314 3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5716 2.0768 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8697 2.5820 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5534 1.6871 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9696 0.1026 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 0.2298 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 1.2165 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5482 -0.7563 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 -1.6209 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 -1.4246 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -0.4968 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 -3.4106 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -2.8808 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 -2.9847 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -3.9280 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -1.8619 2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 -0.9847 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 -2.6729 4.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -1.8034 5.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 -4.1132 5.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6517 -4.6459 3.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -3.5859 2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 -4.8390 4.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3307 -1.8665 4.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -3.3009 5.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -3.5523 4.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 -1.8973 4.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -2.7121 2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -1.0885 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -0.8821 3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -1.5861 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 0.4543 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 2.4615 3.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 1.0477 4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 1.6781 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 0.3639 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 3.3449 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 2.1583 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 0.9316 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 2.6048 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 2.1758 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 3.4966 -0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 2.3187 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 2.2029 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.0112 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -0.2036 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 0.6842 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 0.7796 -3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -1.1593 -4.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 -1.6907 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -1.9469 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -1.3818 -4.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -3.4135 -5.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7236 -3.8270 -4.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 -5.1649 -3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -3.6410 -2.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 -3.1721 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 -5.1581 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 -5.8658 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -4.2448 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -5.8695 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 -4.3116 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -5.2840 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2449 0.3546 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9109 1.8801 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3551 1.4116 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5585 2.0626 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8897 3.8812 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2311 4.0764 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 5.0777 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 3.6558 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4989 4.2171 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2552 4.0643 -2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 1.8348 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9750 1.5310 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 2.9103 -4.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7819 2.7559 -4.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 0.4959 -4.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4966 0.2580 -4.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3766 0.9981 -6.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1227 -0.2138 -6.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 1.6303 -6.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7065 2.7785 -6.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2197 1.7651 -8.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 0.5198 -8.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.3129 -10.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 3.5441 -8.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 2.9198 -9.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 1.2176 -9.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 1.7132 -6.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 3.4890 -6.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 3.1375 -8.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.3025 -7.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 0.9384 -9.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.6113 -7.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9222 3.3977 -6.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6922 1.6839 -5.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 2.9134 -5.4610 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 21108 1 0 21109 1 0 22110 1 0 22111 1 0 23112 1 0 23113 1 0 27114 1 0 27115 1 0 28116 1 6 29117 1 0 29118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 46147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END