HMDB0009499 RDKit 3D PE(22:0/20:4(8Z,11Z,14Z,17Z)) 143142 0 0 0 0 0 0 0 0999 V2000 -12.7526 1.6888 2.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6070 1.2216 1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1122 0.6158 0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8638 -0.6483 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1085 -1.6332 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9280 -2.2887 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3017 -2.1469 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5925 -1.2556 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4674 -0.3515 -1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4944 0.9650 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6314 1.7698 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7006 2.8460 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8599 3.4252 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4369 3.1782 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1397 3.1447 1.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5380 2.2982 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1014 0.9523 3.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2009 -0.2389 2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 -0.3667 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 -0.2288 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 0.0022 2.1339 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 -0.3677 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 -0.2621 -0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4371 0.7610 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 0.8519 -1.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 1.1817 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5689 1.4404 0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.2267 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 0.6760 -2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 0.6706 -2.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 2.0606 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 2.0285 -3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8439 1.2750 -2.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 1.8043 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3060 0.9830 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9645 -0.4498 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1613 -1.1991 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6779 -0.6049 1.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8778 -1.4046 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5041 -0.8697 3.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 0.4925 3.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0188 1.1117 2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0251 1.4023 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9950 0.3872 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9652 -0.6829 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3931 -0.6205 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3557 0.0411 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3194 1.5118 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -1.6542 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 -2.1140 -1.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2145 -3.6585 -1.9955 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.8367 -3.8538 -1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -3.8601 -3.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 -4.7739 -1.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 -4.6136 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -5.5751 -1.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8558 -5.3620 -1.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6599 1.1211 2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9560 2.7615 2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3929 1.6073 3.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0692 2.1781 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8532 0.6536 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7262 1.2415 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3754 -0.9646 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8542 -2.4634 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8309 -1.1954 2.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4624 -3.0804 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3644 -2.8040 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6239 -1.9768 -2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5590 -0.7887 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5036 -0.8755 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5146 1.4326 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5142 1.0494 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9618 2.2108 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7600 3.3001 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2226 4.3058 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9508 2.4422 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9348 4.1694 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9603 3.1880 1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3283 4.2555 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3571 2.8799 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7091 2.2636 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5511 0.6301 4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0037 1.0540 3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 -1.1071 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2999 -0.5671 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8638 0.3610 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7016 -1.3914 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -0.0112 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8774 0.4387 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9175 1.7299 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 2.2457 -0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 0.5731 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 1.2296 -2.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -0.3753 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 0.2223 -3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.0321 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 2.6911 -3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 2.5019 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 3.1145 -3.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 1.5762 -4.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 1.3407 -3.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5157 0.1994 -2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 1.7791 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 2.8315 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 1.1136 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 1.4514 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1766 -0.5390 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6237 -0.9737 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 -2.2666 0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9165 -1.1786 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0010 0.4567 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8765 -0.6021 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3506 -2.4079 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5455 -1.6298 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7856 -1.1072 3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3706 -1.6065 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2951 0.6344 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 1.2122 3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0198 0.5078 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3236 2.1274 2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0052 2.0256 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7202 2.2517 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9359 0.0494 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1997 1.0349 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8477 -1.2916 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5006 -1.5201 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6157 -0.2785 -1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7407 -1.7370 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4269 -0.2080 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2835 -0.4644 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7981 1.7842 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8326 2.0385 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3634 1.9392 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -2.3622 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -1.5902 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -4.7740 -3.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8347 -3.5655 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 -4.7440 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 -5.4516 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -6.6242 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8760 -4.4743 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1031 -6.1693 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 46 47 1 0 47 48 1 0 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 11 74 1 0 12 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 23 89 1 1 24 90 1 0 24 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 35106 1 0 35107 1 0 36108 1 0 36109 1 0 37110 1 0 37111 1 0 38112 1 0 38113 1 0 39114 1 0 39115 1 0 40116 1 0 40117 1 0 41118 1 0 41119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 53137 1 0 55138 1 0 55139 1 0 56140 1 0 56141 1 0 57142 1 0 57143 1 0 M END