HMDB0114445 RDKit 3D PE-NMe2(22:1(13Z)/18:2(9Z,12Z)) 145144 0 0 0 0 0 0 0 0999 V2000 -14.7166 -1.2054 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6497 -1.9305 -2.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3162 -2.9311 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2769 -2.3826 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7279 -1.4327 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7345 -2.1136 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4916 -1.7723 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9206 -0.5695 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7773 -0.9457 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5709 -0.4525 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2743 0.4859 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2496 0.0893 2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5048 -1.1574 2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4659 -2.4675 2.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 -3.0691 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3604 -2.2772 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1134 -3.1168 0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 -2.1382 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -2.1001 -1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 -1.3120 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 -0.3458 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -0.6112 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 0.4765 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 0.4152 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4073 -0.6740 0.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 1.4484 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 1.0994 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 1.0331 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 0.7911 3.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2357 -0.3774 2.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -0.4335 1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9928 -1.7176 1.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9947 -1.6147 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4557 -1.4939 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6109 -1.3595 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 -0.0954 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4843 0.0788 -2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7479 0.1319 -2.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1933 0.0173 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1621 -1.1741 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3831 -0.9777 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1689 0.2530 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6103 0.1876 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4981 -0.9872 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7739 -0.9710 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5905 -2.1871 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 1.0151 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 2.0274 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 3.5430 0.4737 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.0134 3.4080 1.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 4.1907 1.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 4.6251 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 5.8320 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 6.7022 -1.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4086 6.0611 -2.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8251 4.8758 -3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7551 5.9158 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6672 -1.7570 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9178 -0.1941 -2.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3661 -1.0990 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9929 -1.2445 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0197 -2.4852 -3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5668 -3.6331 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9034 -3.6176 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7141 -3.2466 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1461 -1.9186 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6259 -1.2581 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5124 -0.4404 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0618 -3.0226 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8179 -2.3903 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6413 -0.0385 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7057 0.1334 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9369 -1.6551 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7941 -0.8124 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6966 1.3478 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0997 1.0671 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2270 0.1719 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2628 0.9221 3.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4971 -1.0028 3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7732 -1.1440 3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8586 -3.2224 3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2355 -2.5225 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 -3.3490 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3905 -4.0763 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7857 -1.8954 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -1.4150 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -3.3401 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -3.9900 -0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -0.2040 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -1.5534 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 -0.8012 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 1.5591 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 2.4462 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 0.0750 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 1.8668 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 2.0702 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 0.3877 2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 0.8067 4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 1.7651 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -0.6279 3.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -1.2835 2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 0.3876 1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -0.3578 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 -2.6200 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5232 -1.7419 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6367 -0.7433 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6969 -2.4982 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7916 -2.3125 -1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8839 -0.5181 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2460 -1.3302 -2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2712 -2.2310 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7287 0.0133 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 0.7847 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2668 0.1737 -3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5131 0.2778 -2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7445 0.9205 -0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4220 -0.2003 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4157 -1.3083 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6548 -2.0996 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0317 -1.8998 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1150 -0.8547 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5265 1.1364 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0545 0.3188 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1993 1.1252 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7543 0.1394 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8175 -0.8826 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9723 -1.9520 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5710 -0.9363 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3874 -0.0828 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3190 -1.9441 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1493 -2.5467 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9254 -2.9752 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0406 1.2351 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 0.9817 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 5.0892 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 6.3401 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3704 5.7280 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 6.8250 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9258 7.7030 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1328 4.8089 -4.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 4.9561 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 3.9350 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 5.9038 -3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 4.9007 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 6.6635 -1.4482 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 2 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 2 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 21 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 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 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 51135 1 0 53136 1 0 53137 1 0 54138 1 0 54139 1 0 56140 1 0 56141 1 0 56142 1 0 57143 1 0 57144 1 0 57145 1 0 M END