HMDB0094094 RDKit 3D DG(i-19:0/0:0/a-21:0) 132131 0 0 0 0 0 0 0 0999 V2000 -16.1618 -2.0969 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7387 -1.2315 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7931 -0.7592 -1.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6838 0.0560 -2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7894 0.2477 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8800 -0.1644 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9156 0.9669 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0622 1.3339 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1072 2.4456 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1975 2.0932 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3197 0.8985 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4225 0.5951 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5016 1.7221 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 1.4510 3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 0.2807 2.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 0.3417 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 1.5440 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 1.6216 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4939 1.7034 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 1.7810 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6073 0.6632 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 0.6605 -3.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 -0.4044 -1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -1.4222 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 -2.4274 -0.3301 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7529 -2.8925 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -1.7339 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -1.3056 0.8063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3331 -2.2491 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -3.4559 0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 -1.7861 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -3.0182 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 -2.9694 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 -2.2661 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 -0.8449 1.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0747 0.1975 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4245 0.2653 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 -0.8646 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1104 -0.8474 -1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3904 -0.9122 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7653 0.1230 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1898 -0.0470 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2086 0.0482 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6287 -0.0743 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5946 0.0298 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5251 1.3133 -1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8101 2.5039 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5844 1.2296 -2.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1464 -2.4525 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7637 -3.0708 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2382 -1.6554 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6168 -1.7668 -1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2223 -0.3137 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3365 -1.5451 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5447 -0.5799 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9733 0.9540 -2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0912 0.3841 -3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3958 1.1514 -0.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1718 0.5753 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4375 -0.3456 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2749 -1.0594 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2703 0.6696 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5575 1.8482 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5528 0.4957 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7069 1.7957 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5655 2.7992 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7278 3.3133 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5459 3.0025 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7463 1.9326 1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8776 0.0099 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6753 1.1665 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 -0.3480 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0757 0.3354 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0975 2.6247 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9541 1.9884 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 2.3535 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2520 1.2618 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0945 0.2165 3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2292 -0.6924 2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2855 0.4070 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -0.5622 1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3817 2.4916 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 1.4459 2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.7641 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 2.5707 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 2.6517 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 0.8211 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 1.9106 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 2.7054 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -0.9716 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -1.9693 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -3.2678 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -3.3135 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.4662 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -0.9257 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 -1.1783 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -1.2223 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -3.5753 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1948 -3.7353 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3037 -2.7446 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -4.0654 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 -2.6834 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 -2.7282 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 -0.5519 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6656 -0.6697 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 1.2120 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3289 0.2973 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4546 1.2381 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 0.5175 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0348 -0.7974 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5465 -1.8811 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 -1.7526 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1008 0.0059 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 -1.9571 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2241 -0.9000 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7056 1.1563 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1283 -0.0519 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2726 -0.9519 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3176 0.8540 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1592 1.0369 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0561 -0.8121 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7085 -1.0441 0.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7693 0.7339 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6367 -0.0285 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4723 -0.8445 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5885 1.5208 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8742 3.0946 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4972 3.1738 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2174 2.1407 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5898 1.0899 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3067 0.3252 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4866 2.0855 -3.4606 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 3 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 24 90 1 0 24 91 1 0 25 92 1 6 26 93 1 0 27 94 1 0 27 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 32 99 1 0 33100 1 0 33101 1 0 34102 1 0 34103 1 0 35104 1 0 35105 1 0 36106 1 0 36107 1 0 37108 1 0 37109 1 0 38110 1 0 38111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 48132 1 0 M END