HMDB0009019 RDKit 3D PE(18:1(11Z)/14:0) 119118 0 0 0 0 0 0 0 0999 V2000 -12.7872 -2.7276 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4788 -2.7841 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9896 -2.7310 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4465 -1.4428 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0244 -0.2287 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5051 1.0306 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0615 1.2106 1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2313 1.3626 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6793 1.3571 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8993 0.4026 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7869 -0.9763 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9927 -1.2824 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 -0.9005 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 -1.6473 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 -1.2706 -1.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 0.1909 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 0.5951 -2.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 0.3744 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 0.8045 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -0.3259 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -0.6464 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 0.6437 0.1671 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3673 1.3648 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 1.6197 -1.9104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 2.4146 -3.3031 P 0 0 0 0 0 5 0 0 0 0 0 0 3.2884 2.0327 -3.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 1.9073 -4.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 4.0924 -3.1521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 4.7548 -3.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 6.2452 -3.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 6.4662 -1.7787 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 0.3450 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 0.7861 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 1.5371 2.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 0.4738 3.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 -0.4220 2.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 0.2000 1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7067 -0.6789 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -1.0518 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5420 0.1205 2.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2038 0.9264 1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 0.0895 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2426 -0.5082 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1977 -1.3461 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8073 -2.6358 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7137 -2.6785 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6263 -4.1431 -1.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9439 -3.1103 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7106 -3.3361 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9760 -1.6711 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0372 -1.9868 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8113 -3.7784 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6764 -2.7375 2.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4944 -3.5554 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3469 -1.4301 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6931 -1.3834 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1432 -0.2605 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8192 -0.2328 2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0255 1.9098 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8583 1.1745 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5703 1.2275 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1404 1.5060 0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5760 2.3926 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7569 1.0344 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9109 0.9140 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3742 0.4684 -3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8113 -1.4244 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4040 -1.5907 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 -0.8583 0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9754 -2.4034 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 -1.2297 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 0.1997 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -2.7322 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 -1.4617 -2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -1.4041 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -1.9104 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 0.4931 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.8374 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 0.1701 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 1.7055 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -1.1336 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -1.2987 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 1.2767 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 2.2566 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 0.6442 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 2.6880 -5.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 4.6556 -4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5722 4.4861 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4769 6.8773 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 6.5280 -3.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 6.4272 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 5.6428 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3343 0.0299 4.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 1.4429 3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 -1.4153 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -0.6529 3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.4091 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 1.1940 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 -0.1133 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 -1.5940 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4897 -1.7174 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3799 -1.6900 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2887 -0.1731 3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 0.7903 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 1.6897 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4518 1.3560 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6372 -0.5169 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6733 0.8927 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8503 0.3746 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8248 -1.0560 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1272 -1.5759 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6846 -0.7453 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6196 -3.4140 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7302 -3.0734 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8375 -1.9615 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7112 -2.6042 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2879 -4.1684 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9427 -4.8386 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5958 -4.3755 -1.6061 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 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 22 32 1 0 32 33 1 0 33 34 2 0 33 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 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 21 81 1 0 21 82 1 0 22 83 1 1 23 84 1 0 23 85 1 0 27 86 1 0 29 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 31 91 1 0 31 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 45114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 47119 1 0 M END