HMDB0009828 RDKit 3D PI(18:1(11Z)/18:3(9Z,12Z,15Z)) 138138 0 0 0 0 0 0 0 0999 V2000 -10.0986 -3.9095 -2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0772 -2.7974 -2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6645 -1.5288 -2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3036 -0.8765 -3.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2309 -1.3516 -4.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1831 -0.3045 -4.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9471 -0.4828 -4.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -1.8063 -4.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -2.1917 -4.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0504 -2.4146 -4.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6082 -2.3155 -3.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -3.6346 -2.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -3.5130 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -3.2808 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 -3.1661 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 -1.9802 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -0.6991 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 0.4425 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6531 1.6059 1.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 0.3402 1.4682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 1.4906 1.7064 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1113 1.7545 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7093 1.8160 -0.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 0.7818 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -0.3709 -0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 0.9657 -2.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 1.5169 -3.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 0.6467 -3.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 1.1513 -4.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 2.5097 -4.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 3.0228 -3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 3.1408 -2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 3.7425 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 3.0961 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7599 2.9196 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 1.7639 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8566 0.5047 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7717 -0.3048 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0189 -0.8320 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0725 0.0227 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6383 1.0580 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7253 1.8802 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 1.4597 3.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 1.4090 3.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 1.3428 5.5590 P 0 0 0 0 0 5 0 0 0 0 0 0 1.5337 2.4665 5.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -0.1186 5.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7956 1.3204 6.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 0.6354 5.7467 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4367 -0.4563 6.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0513 -0.4616 7.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 -0.3372 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 -1.3271 7.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3388 0.9880 7.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 1.0984 6.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 2.1380 6.3227 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0517 2.9568 7.2524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 1.6746 5.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 1.2115 4.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8391 -4.7154 -3.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1341 -4.3651 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1212 -3.5559 -2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7529 -2.6155 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1684 -3.1111 -2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4706 -1.0896 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8238 0.0625 -4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -1.3783 -5.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8805 -2.3490 -4.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4467 0.7315 -5.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 0.3244 -4.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1128 -1.6685 -3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1556 -2.6029 -4.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5289 -2.2936 -6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -2.6922 -5.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -1.5204 -3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 -2.1142 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 -3.8011 -3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -4.4607 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -4.4784 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7972 -2.6767 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -2.4020 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -4.1935 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5864 -4.0684 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -3.1561 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.9440 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 -2.1146 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3946 -0.6866 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -0.6639 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 2.3843 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 2.7624 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 1.0309 0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -0.0403 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0905 1.5956 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 1.5461 -4.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 2.5677 -3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 -0.4009 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 0.4418 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 0.3988 -4.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 0.9771 -5.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 3.1914 -4.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 2.7677 -5.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2598 2.3835 -3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 4.0703 -3.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 2.2624 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 3.9025 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 4.8467 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 3.7444 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 3.7936 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 2.2104 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1698 3.8579 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1620 1.8170 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5856 -0.2025 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8677 0.5268 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1494 -1.2293 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8972 0.1519 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4867 -1.4772 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7568 -1.5955 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9714 -0.6997 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9534 0.4203 -2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8473 1.7831 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0768 0.6403 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5618 2.0429 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8089 2.8278 -0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6892 1.3170 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 2.3891 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 0.6101 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 -0.0292 6.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 0.2154 4.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 -1.4668 6.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -0.7131 7.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -0.4915 5.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 -2.2184 6.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 0.9647 8.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 0.2124 7.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 2.7585 5.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 3.8941 7.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 2.5425 4.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 0.6838 3.5922 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 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 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 21 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 49 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 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 1 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 36111 1 0 37112 1 0 37113 1 0 38114 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 42124 1 0 43125 1 0 43126 1 0 47127 1 0 49128 1 6 50129 1 0 51130 1 0 52131 1 0 53132 1 0 54133 1 0 55134 1 0 56135 1 6 57136 1 0 58137 1 0 59138 1 0 M END