HMDB0008894 RDKit 3D PE(15:0/18:1(9Z)) 122121 0 0 0 0 0 0 0 0999 V2000 -12.6306 3.0882 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2044 2.6237 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1713 1.1322 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9970 0.4280 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0546 -1.0377 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6948 -1.6774 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7951 -3.1887 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3570 -3.6850 0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7563 -3.3969 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6909 -2.6308 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9759 -1.9795 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9952 -0.4507 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3347 -0.0654 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 1.4111 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 2.2047 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1375 1.8172 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 1.9928 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 1.6475 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 2.5558 -0.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4381 0.3791 -1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0395 0.1374 -1.3311 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4706 -0.6542 -2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -0.8079 -2.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.2675 -2.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.4157 -2.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2524 0.1586 -2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 -0.0060 -3.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 -0.1471 -4.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 0.9048 -3.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 1.3860 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4809 2.4664 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7172 2.9534 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 1.8556 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4495 1.2194 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8632 0.1162 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1587 -0.4648 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6717 -1.5812 0.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9202 -1.0414 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9371 0.0744 2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -0.7546 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.0978 0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -2.0798 1.5081 P 0 0 0 0 0 5 0 0 0 0 0 0 2.3817 -3.3376 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -2.5599 1.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.1758 2.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -1.6203 3.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 -0.9128 5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -1.0596 5.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0446 3.2577 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6676 4.0996 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2697 2.4300 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5963 3.1946 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8111 2.6930 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1136 0.7654 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5907 0.9841 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5287 0.6270 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0314 0.8547 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6519 -1.5533 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5435 -1.2239 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0942 -1.2279 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1705 -1.4929 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1363 -3.3220 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4484 -3.6673 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3528 -4.8060 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8518 -3.2802 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1701 -3.8077 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3191 -2.4834 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8806 -2.2536 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2110 -2.3055 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0377 -0.0734 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4823 -0.0237 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -0.5010 -1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 -0.5267 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 1.6361 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3725 1.7575 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1059 2.2241 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 3.2819 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 0.7712 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 2.4599 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 1.3836 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 3.0899 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 1.0041 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -0.2984 -3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -1.7050 -2.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 -0.8131 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 1.0193 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -0.9553 -4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 0.7894 -4.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 -0.3829 -5.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5915 -1.1140 -3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1471 0.4889 -4.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 1.7883 -4.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 1.8752 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 0.5987 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0488 3.2941 -3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3888 2.1092 -2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7639 3.3553 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4933 3.7341 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 1.1133 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3881 2.3553 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3633 0.7558 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2290 2.0033 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1051 -0.6828 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9839 0.5609 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8864 0.3819 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0465 -0.8323 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9004 -2.3753 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5958 -2.0314 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3256 -1.9037 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9891 -0.6992 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4588 1.0353 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4274 0.1968 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7333 -0.1484 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.2442 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -1.6829 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -3.4706 2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 -1.4959 3.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 -2.7164 3.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 0.1695 5.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 -1.2867 6.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -0.1623 5.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -1.4125 4.4727 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 2 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 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 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 21 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 47 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 3 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 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 21 82 1 1 22 83 1 0 22 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 44116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 M END