HMDB0113012 RDKit 3D PE-NMe(14:1(9Z)/22:4(7Z,10Z,13Z,16Z)) 126125 0 0 0 0 0 0 0 0999 V2000 -9.1978 7.8529 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7405 6.4724 2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2371 5.4937 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7491 4.1016 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2084 3.0934 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4585 2.3006 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9924 2.2689 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 0.8747 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9949 -0.1649 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4797 -1.5209 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9501 -2.6259 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6592 -2.7759 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3021 -3.0561 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -2.0823 -2.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 -0.9536 -2.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9134 -2.4279 -3.1367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -1.6619 -3.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5588 -1.2704 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 -2.5122 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -2.0935 0.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -3.4248 1.6132 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.4072 -3.1887 2.8868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -3.5834 2.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 -4.7995 0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 -5.6387 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -6.9112 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -7.6821 -0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3143 -7.0564 -1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -0.6186 -1.3299 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 0.5440 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 1.3433 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 0.8166 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 0.2520 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -1.1742 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1706 -1.9939 1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -2.3319 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 -1.2802 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 -1.0950 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -1.9260 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 -1.4039 -1.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -0.2040 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1759 1.0683 -1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 1.9508 -2.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1354 2.5293 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1477 2.3860 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4034 1.6850 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3808 2.0904 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3573 3.3943 1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4522 4.2954 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8557 3.9739 1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4451 2.7164 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2958 2.5535 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9008 7.7963 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3239 8.4583 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7872 8.2938 2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6526 6.4685 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1929 6.1838 3.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3217 5.5150 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7515 5.6731 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6762 4.1377 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2507 3.9475 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2968 3.0097 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9943 1.6123 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5259 3.0407 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5959 2.4328 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9017 0.6712 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 0.9139 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1177 -0.1771 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7886 0.1125 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 -1.5028 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0091 -1.6734 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5922 -3.5858 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 -2.7252 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3046 -3.6556 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 -1.8936 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9045 -4.0332 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 -3.3996 -4.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -2.2626 -3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7917 -0.7335 -3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -0.5768 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 -3.0326 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 -3.2021 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 -3.7987 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -5.9526 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 -5.1533 -0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 -6.6468 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 -7.5032 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9215 -7.8934 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 -7.8492 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -6.3544 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0762 -6.4634 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 1.9301 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 0.3853 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 0.8084 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 0.4787 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -1.1392 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -1.6871 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -2.9852 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -1.5347 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -3.0186 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -3.1027 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -0.5085 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 -0.2826 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -2.8012 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 -2.4830 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6163 -2.2010 -2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2899 -0.0761 -3.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 1.5313 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 1.0661 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2719 2.0801 -3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 3.1621 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 1.8700 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1737 3.4604 0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5651 0.6616 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2314 1.3800 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3827 3.2413 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4054 3.9085 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2538 5.2918 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2670 4.5741 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4672 4.8164 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1281 4.1247 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6041 2.8905 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3285 1.8156 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1807 2.8469 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9862 1.4889 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4519 3.2099 -0.5423 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 2 0 6 7 1 0 7 8 1 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 18 29 1 0 29 30 1 0 30 31 2 0 30 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 2 0 41 42 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 23 83 1 0 25 84 1 0 25 85 1 0 26 86 1 0 26 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 28 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 47115 1 0 48116 1 0 48117 1 0 49118 1 0 49119 1 0 50120 1 0 50121 1 0 51122 1 0 51123 1 0 52124 1 0 52125 1 0 52126 1 0 M END