HMDB0115912 RDKit 3D PA(i-22:0/i-16:0) 131130 0 0 0 0 0 0 0 0999 V2000 14.4833 2.3628 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0081 2.5713 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9343 3.6626 -1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4432 1.2500 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1929 0.7548 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6478 -0.5730 -2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2167 -0.4182 -2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6097 -1.7481 -3.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6933 -2.7495 -2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 -2.3429 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4908 -2.1660 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 -1.7370 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 -0.3985 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -0.0281 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 -0.0147 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9005 0.4071 2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 0.3646 2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 0.8274 3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 0.8429 3.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5045 -0.4470 3.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 -1.4226 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.9622 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 -1.8272 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2689 0.2737 0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1914 0.5840 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.2654 -1.9943 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7716 -0.0475 -3.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -0.9457 -4.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 -0.7607 -5.8049 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.3013 -1.9378 -6.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -0.8078 -6.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 0.6838 -6.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -0.0490 -1.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 -0.9394 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -2.1184 -0.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 -0.5411 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 -1.6921 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3569 -1.3912 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2230 -1.1738 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6422 -0.8871 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 0.3704 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1541 0.6721 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6827 -0.4565 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1419 -0.2174 2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9546 -0.0979 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4269 0.1341 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6405 1.4054 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1163 1.5664 2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4460 2.8174 3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8458 1.5789 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6400 1.3034 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7320 3.1011 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1107 2.5933 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5116 2.8874 0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5700 3.4121 -2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4167 4.5626 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9035 3.9455 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3752 1.4131 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5725 0.4900 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2529 0.6821 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0692 1.4619 -2.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7115 -1.2929 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2552 -0.9597 -3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0442 0.3146 -3.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6140 -0.1464 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2096 -2.0854 -4.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5772 -1.4959 -3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7350 -2.9873 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2644 -3.7113 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4568 -1.5060 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0965 -3.2190 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2698 -1.5059 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 -3.1585 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6140 -1.7814 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 -2.4779 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0966 -0.4300 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0034 0.4453 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 -0.7976 2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4261 0.9386 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -1.0229 1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5188 0.7454 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -0.1041 3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 1.5001 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2176 -0.6090 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.1451 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 0.2106 4.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 1.8673 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 1.3747 4.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 1.5639 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -0.2913 2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 -0.9932 4.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -2.1047 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -2.2272 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 1.6599 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 0.4412 -1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5026 -1.3271 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.9988 -3.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 -0.2211 -3.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 -1.7595 -6.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 1.2692 -5.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -0.1890 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 0.2984 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 -1.9332 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -2.6279 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7465 -2.2811 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3491 -0.5603 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1780 -2.0756 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8742 -0.3382 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3322 -0.8667 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9555 -1.7850 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3158 1.2471 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1406 0.1919 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1267 1.6105 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6698 0.7919 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6846 -1.4196 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1181 -0.4559 2.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1211 0.7207 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4256 -1.0947 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6220 0.8284 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7686 -0.9724 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8056 -0.7632 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9975 0.2387 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2930 2.2860 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1063 1.4122 3.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5172 0.6926 3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6417 3.0127 3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4151 2.6804 3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6401 3.6322 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7662 2.2267 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1847 0.5481 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1532 1.9998 0.3452 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 2 0 22 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 2 0 29 31 1 0 29 32 1 0 26 33 1 0 33 34 1 0 34 35 2 0 34 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 47 48 1 0 48 49 1 0 48 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 21 92 1 0 21 93 1 0 25 94 1 0 25 95 1 0 26 96 1 6 27 97 1 0 27 98 1 0 31 99 1 0 32100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 44117 1 0 44118 1 0 45119 1 0 45120 1 0 46121 1 0 46122 1 0 47123 1 0 47124 1 0 48125 1 0 49126 1 0 49127 1 0 49128 1 0 50129 1 0 50130 1 0 50131 1 0 M END