HMDB0112488 RDKit 3D PS(18:4(6Z,9Z,12Z,15Z)/16:0) 122121 0 0 0 0 0 0 0 0999 V2000 -13.7542 -2.4444 -2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5028 -2.8003 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6394 -2.2885 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8424 -1.4184 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6741 -0.8320 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4285 -1.1467 0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6195 -0.2312 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8425 1.2118 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9564 1.8615 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1620 2.8129 2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0843 3.3716 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 3.2623 1.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 2.6286 2.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 1.8441 3.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3830 0.4203 4.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 0.1569 4.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 0.6383 3.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 0.2719 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1834 0.6233 1.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -0.5336 2.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -0.9426 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 0.1837 -0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1151 -0.4665 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9904 -1.2973 -0.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -2.0467 -2.3617 P 0 0 0 0 0 5 0 0 0 0 0 0 2.7465 -1.3027 -2.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 -3.6291 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -2.2576 -3.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 -1.4269 -4.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -1.7168 -5.6430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3830 -3.1322 -6.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 -0.8913 -6.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 0.3464 -6.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -1.4893 -8.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 0.9697 0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 2.3098 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 2.7363 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 3.2764 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 2.7260 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 2.5227 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 1.9604 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9004 1.7693 -1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 1.2165 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 -0.1245 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 -0.6621 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5904 0.2242 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 -0.4154 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8048 0.4692 1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2211 0.0485 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3567 -1.3384 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7967 -1.7271 2.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6026 -1.7303 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6961 -1.4196 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6127 -2.5268 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8783 -3.1832 -3.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5767 -2.6577 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5947 -3.9427 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4762 -2.6775 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9628 -1.0507 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6384 -1.1411 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8769 0.2418 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1712 -2.2055 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7148 -0.5398 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6914 1.4567 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9487 1.6354 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7648 1.5032 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4076 3.2450 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1878 3.2496 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2708 4.5519 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 3.8134 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 2.7114 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6823 2.3111 5.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 1.7853 3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1682 -0.1348 4.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5365 0.0045 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 0.4267 5.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -1.0032 4.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 1.6770 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 0.0960 4.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -1.5630 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 -1.6188 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5517 0.7344 -0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 -1.0312 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3306 0.3068 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -3.5423 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -1.6232 -5.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -0.3445 -4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -1.4916 -5.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -3.6533 -5.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -3.2740 -6.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -1.4033 -8.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 4.2708 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 3.4458 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 1.6917 1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 3.3509 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 3.4479 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 1.7677 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 0.9970 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9411 2.7021 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 2.7846 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 1.1491 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8650 1.9624 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7021 1.1881 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 -0.1878 0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -0.8271 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6739 -1.6555 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 -0.6963 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2242 0.1433 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 1.2662 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3764 -0.4226 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8534 -1.4369 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2837 0.6169 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8213 1.4847 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6563 0.7757 2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8309 0.2016 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8827 -1.3447 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8212 -2.0992 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7738 -2.8054 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2798 -1.1601 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7167 -0.7177 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6301 -2.0519 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2453 -2.4336 0.0649 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 2 0 32 34 1 0 22 35 1 0 35 36 1 0 36 37 2 0 36 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 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 4 59 1 0 5 60 1 0 5 61 1 0 6 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 13 71 1 0 14 72 1 0 14 73 1 0 15 74 1 0 15 75 1 0 16 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 21 80 1 0 21 81 1 0 22 82 1 6 23 83 1 0 23 84 1 0 27 85 1 0 29 86 1 0 29 87 1 0 30 88 1 1 31 89 1 0 31 90 1 0 34 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 39 95 1 0 40 96 1 0 40 97 1 0 41 98 1 0 41 99 1 0 42100 1 0 42101 1 0 43102 1 0 43103 1 0 44104 1 0 44105 1 0 45106 1 0 45107 1 0 46108 1 0 46109 1 0 47110 1 0 47111 1 0 48112 1 0 48113 1 0 49114 1 0 49115 1 0 50116 1 0 50117 1 0 51118 1 0 51119 1 0 52120 1 0 52121 1 0 52122 1 0 M END