HMDB0112752 RDKit 3D PS(22:1(13Z)/20:4(5Z,8Z,11Z,14Z)) 144143 0 0 0 0 0 0 0 0999 V2000 2.3221 -3.3835 -7.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4116 -2.3995 -7.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 -1.1156 -7.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -0.1521 -6.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 1.1665 -6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 2.0596 -5.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 2.5587 -4.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 2.3296 -3.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 3.6770 -3.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 3.9849 -3.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.0827 -3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 2.9699 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1786 1.8714 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 0.5312 -1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -0.2683 -2.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.3536 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -1.9805 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -3.3826 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -4.1645 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -3.6343 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -4.4560 1.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -2.3164 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6538 -1.9142 1.1473 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6213 -1.0347 2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 0.1924 2.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 1.0234 3.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 0.6041 4.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 2.3453 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 2.5671 2.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 3.9412 2.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 4.4518 3.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 3.8915 4.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 2.4702 4.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 2.2661 5.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 0.8575 5.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 0.6259 6.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2102 -0.8174 6.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5845 -1.0483 7.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 -2.4409 7.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 -3.3066 7.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6344 -2.9268 6.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5440 -3.7402 5.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5989 -3.4815 4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8181 -2.1756 3.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8453 -1.4325 2.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3701 -2.0119 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -3.2670 1.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -3.0956 2.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -1.3627 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 -2.3648 -0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -1.8169 -2.0873 P 0 0 0 0 0 5 0 0 0 0 0 0 7.0761 -2.5919 -1.9806 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 -2.0717 -3.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0403 -0.1580 -1.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 0.0943 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5758 1.5778 -1.3757 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3275 2.2846 -2.6058 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9614 1.8176 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3095 1.2581 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8182 2.6383 -1.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4808 -4.3272 -7.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -2.9353 -7.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -3.6060 -9.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -2.8297 -6.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -2.1516 -8.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -1.3351 -6.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 -0.7372 -7.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 -0.5195 -5.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 0.0611 -7.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 1.0242 -5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 1.6102 -7.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 2.3067 -6.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 3.2128 -4.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 1.9809 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 1.6431 -3.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 4.4464 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 5.0257 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3133 3.7116 -4.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 2.1873 -3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3394 3.9272 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 1.9430 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 0.6149 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 0.1290 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 0.1202 -3.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -1.8774 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -1.4316 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 -2.0060 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -3.3910 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -3.9352 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -5.1844 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 -4.4228 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -2.8577 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6711 -0.8327 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -1.6093 3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 2.6171 4.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 3.1003 3.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 2.5019 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 1.8172 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 4.0068 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 4.6776 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 4.5260 4.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 5.5861 3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3255 4.5119 4.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 4.1140 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 2.3362 5.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9634 1.7094 3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6225 2.9875 5.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 2.5755 4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 0.6834 6.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 0.1222 4.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8889 0.9374 5.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 1.2299 7.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -1.1195 7.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -1.4346 5.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 -0.4454 8.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 -0.5904 6.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -2.8245 8.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5132 -4.3442 7.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7204 -1.8945 6.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6040 -3.1726 6.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5452 -3.6299 4.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6071 -4.8125 5.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6856 -4.2781 3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6022 -3.6870 4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4073 -1.4699 4.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6870 -2.3534 2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3380 -0.4350 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9399 -1.0879 3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6986 -1.2446 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2132 -2.0965 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0307 -4.1674 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2308 -3.4063 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 -2.8906 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -4.0377 2.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 -2.3192 2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 -1.1301 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.4385 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 -2.5963 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5352 -0.4117 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 -0.3130 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 1.9590 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 1.6014 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 3.0777 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5996 2.3006 -2.1186 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 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 2 0 26 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 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 2 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 23 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 51 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 2 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 10 77 1 0 11 78 1 0 11 79 1 0 12 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 23 92 1 1 24 93 1 0 24 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 35110 1 0 36111 1 0 36112 1 0 37113 1 0 37114 1 0 38115 1 0 38116 1 0 39117 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 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 53138 1 0 55139 1 0 55140 1 0 56141 1 1 57142 1 0 57143 1 0 60144 1 0 M END