HMDB0113539 RDKit 3D PE-NMe(22:1(13Z)/16:1(9Z)) 138137 0 0 0 0 0 0 0 0999 V2000 -14.2305 2.6577 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8649 3.1568 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7586 3.3103 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0631 2.0177 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0118 0.9762 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1715 -0.3078 -1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1186 0.0780 -2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8297 0.0316 -2.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2863 -0.4263 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5218 0.6693 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3613 1.1647 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6621 2.2948 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 2.8257 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 1.8680 -1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 1.3209 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6541 0.4572 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 0.2278 -1.7132 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 -0.0906 0.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -0.9067 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.1127 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 1.1544 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 1.3789 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 0.3327 -1.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 2.6915 -1.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 3.4596 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 3.8971 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 2.8831 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 2.0664 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 1.0562 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 0.2842 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -0.7130 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 0.0207 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4998 -0.9436 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5477 -1.6367 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4413 -0.6157 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7386 -0.5276 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5229 -1.4179 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6028 -2.1588 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5655 -1.2224 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3116 -0.3168 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2108 0.5468 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0399 1.5202 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9616 0.8211 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9137 -0.1073 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -2.2189 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8795 -2.0803 2.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -3.5905 3.0438 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7294 -4.4321 2.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -3.4011 4.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 -4.4102 2.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 -5.6657 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -6.3527 1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9688 -5.5504 0.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -5.5437 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8458 3.0438 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1830 1.5490 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1666 3.0212 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5826 2.4004 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3800 4.1313 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0088 4.0608 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2220 3.6326 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2475 2.1657 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6427 1.6318 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5059 1.2863 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7981 0.7204 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8821 -1.0386 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8706 -0.7244 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4861 0.4299 -3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1796 0.3590 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4976 -1.2115 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9686 -0.9614 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1732 1.5325 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1025 0.3145 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6168 0.3580 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7204 1.4994 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4297 3.1053 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3771 1.9663 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 3.7138 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 3.2393 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 2.4196 -1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 1.0171 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 0.7064 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4387 2.1671 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -1.0376 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -0.6494 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -0.0318 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 2.5382 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 3.3104 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 2.9305 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 4.3841 -2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 4.6759 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 4.5357 -1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0336 3.4800 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 2.2182 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7576 1.5003 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 2.7661 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 0.3937 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 1.6098 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 0.9802 -1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -0.2179 -1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5486 -1.2520 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -1.4892 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3005 0.7861 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9543 0.4756 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 -0.4468 2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -1.7600 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0737 -2.3831 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0341 -2.1870 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9889 0.1371 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2621 0.2857 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0591 -0.7938 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9753 -2.1676 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2173 -2.8506 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1717 -2.7521 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2855 -1.8620 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0074 -0.6543 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9739 -0.9456 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6747 0.2717 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5273 1.0783 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8905 -0.1428 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6633 2.0716 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4240 2.2420 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5544 1.6209 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3779 0.2487 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6321 -1.1485 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9796 0.1674 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9403 0.0719 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 -2.7448 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -2.7916 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9844 -3.1204 4.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 -5.4718 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 -6.3187 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1037 -7.3494 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 -6.4708 2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8576 -6.0656 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 -6.3058 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 -5.7631 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -4.5616 -0.6970 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 2 0 16 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 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 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 19 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 49130 1 0 51131 1 0 51132 1 0 52133 1 0 52134 1 0 53135 1 0 54136 1 0 54137 1 0 54138 1 0 M END