HMDB0262598 RDKit 3D PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:2(9Z,11E)+=O(13)) 124123 0 0 0 0 0 0 0 0999 V2000 -15.8898 -1.5725 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7718 -1.1242 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4945 -1.2915 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4998 -2.0633 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5106 -2.8715 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5859 -2.7133 2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6644 -1.8239 2.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3525 -0.7516 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0086 -0.7923 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1358 0.1891 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3699 1.4626 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5804 1.9072 2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 1.3360 3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9988 0.0474 3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -0.0691 2.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7008 0.7962 2.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9238 2.2392 2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 2.9017 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 2.3461 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 0.9366 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 -0.0718 -0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 0.8110 -0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 -0.3596 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 0.0927 -1.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4401 1.0267 -2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 0.3403 -3.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 1.2454 -4.9844 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.3106 0.3127 -6.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 1.7955 -5.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 2.5415 -4.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 3.7475 -4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 4.7993 -4.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 4.4753 -3.7457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -0.9262 -1.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -1.1595 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -0.4087 0.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -2.2118 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 -2.2127 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 -0.9074 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -0.8211 0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 -1.5828 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9375 -3.0312 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 -3.4943 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9526 -2.8120 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9946 -2.0027 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7013 -1.7356 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7522 -0.9228 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4639 -0.6539 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1647 -1.1641 2.2741 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6435 0.3000 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2015 0.3665 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3248 1.3091 2.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5515 1.1173 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4473 1.2079 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8630 -0.9478 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8363 -1.4137 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7649 -2.6546 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8578 -1.5184 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9147 0.0052 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3248 -0.7333 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5971 -2.1015 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5546 -2.8813 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4535 -3.9890 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6746 -3.4630 3.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0270 -1.8647 3.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1596 -0.4172 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2812 0.1871 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7316 -1.7289 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1649 -0.0036 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1478 2.2577 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4494 1.6584 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8630 2.9358 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 1.9177 4.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6571 -0.6877 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 -0.5050 4.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 -1.1428 2.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 0.4085 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0614 2.6703 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 2.6450 2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 3.9911 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 2.8532 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4964 2.3169 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 2.9382 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -0.9572 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 -0.9812 -0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 0.6217 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 1.8554 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 1.4627 -2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 1.2431 -5.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 3.9589 -5.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 3.7494 -3.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9795 5.7732 -4.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 4.7449 -5.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 3.4657 -3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 5.1255 -3.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -3.2079 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 -2.1320 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 -2.3591 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -3.0365 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -0.7749 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -0.0203 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -1.2199 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 0.2845 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6562 -1.3640 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4441 -1.0691 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 -3.2737 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 -3.6607 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2929 -4.5744 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9834 -3.4757 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4315 -2.9984 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3115 -1.5473 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4188 -2.1758 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0649 -0.4597 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3849 -0.1742 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3713 1.2724 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3556 0.6177 3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4832 -0.6827 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6542 1.2532 3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9552 2.3838 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9760 0.0980 2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2862 1.9033 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3467 1.8100 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5858 1.7769 0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6142 0.2222 -0.0843 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 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 24 34 1 0 34 35 1 0 35 36 2 0 35 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 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 48 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 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 18 81 1 0 19 82 1 0 19 83 1 0 23 84 1 0 23 85 1 0 24 86 1 1 25 87 1 0 25 88 1 0 29 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 42107 1 0 43108 1 0 43109 1 0 44110 1 0 45111 1 0 46112 1 0 47113 1 0 50114 1 0 50115 1 0 51116 1 0 51117 1 0 52118 1 0 52119 1 0 53120 1 0 53121 1 0 54122 1 0 54123 1 0 54124 1 0 M END