HMDB0069862 RDKit 3D TG(i-24:0/17:0/i-14:0) 176175 0 0 0 0 0 0 0 0999 V2000 -2.0054 -8.6252 -1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -7.1297 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 -6.4116 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -4.9142 -2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -4.1427 -3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1526 -2.6910 -3.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -2.0581 -1.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -0.5808 -1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 0.2243 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 0.1097 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 0.9990 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 1.0030 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -0.3028 2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 -0.2343 4.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 0.3156 4.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -0.2641 3.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 0.3772 4.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 0.1826 5.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 1.1342 4.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 1.6213 4.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5212 1.0618 4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5246 -0.2895 4.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 -1.3312 5.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 -1.0644 6.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 -2.7358 4.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -3.6727 5.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3441 -4.9935 4.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -5.9827 5.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 -5.3487 5.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -4.7085 4.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -5.4160 2.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 -4.3236 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 -3.6385 1.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 -2.4070 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -1.9200 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -0.6123 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -0.2918 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5065 -1.0014 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9143 -0.9047 -3.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -1.6392 -4.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -1.1044 -5.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 -1.7810 -7.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8029 -1.5885 -7.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -2.2905 -8.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -2.0171 -9.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -0.5189 -9.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3388 -2.6017 -8.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 3.1009 4.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 3.5189 3.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 4.8268 3.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 5.6268 4.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 5.2600 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 6.6439 1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 7.7470 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 7.8663 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 9.0289 1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 9.2842 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 8.0599 1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 8.3901 0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 7.1558 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 7.4613 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 6.2536 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6169 6.6449 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 5.1085 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -9.0266 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -8.9224 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -9.0893 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -6.7746 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -6.9535 -1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 -6.7526 -3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -6.7137 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 -4.6916 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -4.5954 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -4.3598 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 -4.5540 -4.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -2.4754 -3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 -2.1850 -3.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 -2.1890 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -2.5749 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 -0.2072 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -0.4110 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 -0.0999 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 1.3167 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4205 0.3953 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 -0.9625 0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 0.9144 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 2.0789 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 1.7589 2.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1927 1.4029 2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1461 -0.8447 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 -0.9645 2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 -1.2719 4.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 0.3500 5.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 1.4457 4.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 0.3309 5.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1098 -0.1889 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -1.3465 4.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 1.2825 5.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 1.5362 3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 1.4760 5.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -2.8149 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 -3.0621 4.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -3.1713 5.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 -3.8065 6.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 -4.8334 3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -5.4246 4.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -6.8819 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -6.2692 6.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -6.1778 5.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -4.6249 6.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -3.7037 3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 -4.3534 4.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -6.0457 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6328 -6.0161 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 -4.7420 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 -3.5919 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -3.3059 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 -4.3799 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4795 -1.7053 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -2.7758 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -2.7575 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -1.9234 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 0.1595 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -0.3707 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -0.3064 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 0.8286 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1534 -2.0579 -2.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 -0.4960 -3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -1.3471 -2.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 0.1470 -3.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -1.6841 -4.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -2.7102 -4.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -0.0359 -5.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -1.2089 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -1.2975 -7.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -2.8688 -6.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 -2.0617 -6.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0262 -0.5246 -7.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -1.8770 -9.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -3.3765 -8.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -2.4928 -10.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1776 -0.3457 -10.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0879 -0.0522 -8.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 -0.0722 -9.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 -1.7740 -7.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -3.3140 -7.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1194 -3.2047 -8.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 3.7071 5.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 3.3145 5.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 4.5789 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 5.1821 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 6.7517 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 6.8367 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 8.7070 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7522 7.7255 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 6.9172 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 8.1046 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 9.9333 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 8.8417 2.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 10.1561 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 9.5628 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 7.8160 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 7.2160 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 8.6339 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 9.2455 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 6.3142 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 6.8789 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 8.2818 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2234 7.8009 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5729 5.9284 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3239 6.7165 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8895 7.6450 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 5.9019 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 5.4930 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5799 4.4813 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1002 4.4677 -0.6100 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 20 48 1 0 48 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 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 20 98 1 1 21 99 1 0 21100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 46142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 47147 1 0 48148 1 0 48149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END