HMDB0112775 RDKit 3D PS(22:2(13Z,16Z)/20:2(11Z,14Z)) 146145 0 0 0 0 0 0 0 0999 V2000 1.2006 -5.1122 -3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -6.5973 -3.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 -7.0871 -2.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -6.3994 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -6.8274 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -6.5136 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -5.7376 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -5.0381 1.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -3.5716 1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -2.7506 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 -3.1182 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 -2.7544 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -1.2592 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 -0.9921 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 0.5240 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 0.6313 -1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 1.8787 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 2.8986 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 3.6889 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 4.6404 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0974 5.5908 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0392 5.1780 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 6.0948 2.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4284 3.9489 1.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 3.8274 2.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 2.3990 2.7868 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7146 1.4418 3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 1.3800 2.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 0.2612 3.5832 P 0 0 0 0 0 5 0 0 0 0 0 0 3.1427 -0.8737 4.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 1.0770 4.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 -0.2766 2.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -1.6688 2.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 -2.0391 1.7404 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3212 -1.5232 0.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5629 -3.5405 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4784 -4.1761 0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 -4.1807 2.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4233 2.1569 1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 2.1514 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 2.3749 1.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 1.8926 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 2.4245 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 3.8786 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 4.5902 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 4.6999 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 3.6459 -3.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 2.8190 -3.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 1.9628 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0177 1.2165 -2.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1927 0.3736 -3.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4058 -0.9166 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5116 -1.7635 -2.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4366 -2.7599 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -2.9163 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4201 -2.1053 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 -1.3031 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -0.5437 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 0.4170 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 1.1911 2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -4.6050 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -4.7056 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 -4.7448 -4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -7.0931 -4.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 -6.8962 -3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 -6.8987 -2.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -8.1983 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 -6.7343 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -5.3242 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -7.9610 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 -6.4526 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -6.9835 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 -5.5800 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -5.3920 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -5.3148 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 -3.2144 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -1.6764 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -2.5431 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -4.1588 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -3.2141 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 -3.1494 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -0.8519 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -0.7672 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -1.4336 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -1.4197 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 0.8581 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 0.9392 -1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 -0.0166 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.0147 -2.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 1.5889 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 2.3733 -3.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 3.6203 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8171 2.4406 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 3.0891 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5346 4.3678 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 4.0793 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 5.2083 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 6.3270 1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 6.2950 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 4.5074 2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 4.0548 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 2.4354 3.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 1.6615 4.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 0.4028 3.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 1.7711 4.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -2.0309 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -2.0996 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -1.6906 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1609 -2.2649 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 -0.8990 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3755 -3.7870 3.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0596 0.8124 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 2.3556 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 1.8772 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 2.2104 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 4.1020 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 4.3980 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 5.7032 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 4.3761 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 5.4882 -2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 5.3773 -3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 4.2079 -4.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 2.9324 -3.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4072 3.5560 -3.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 2.2257 -4.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6826 2.5711 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 1.2601 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7751 2.0564 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1337 0.7701 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1452 0.8765 -4.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5158 -1.4079 -4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5075 -2.3125 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4543 -1.1984 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4748 -3.3954 -3.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 -3.7082 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3259 -1.6056 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2752 -2.8996 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -0.5453 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.9908 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -0.0330 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1024 -1.2978 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 1.1990 0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1916 -0.1396 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 1.5672 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 0.4629 3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 1.9774 2.6157 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 1 0 13 14 1 0 14 15 1 0 15 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 2 0 52 53 1 0 53 54 1 0 54 55 2 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 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 12 81 1 0 13 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 15 87 1 0 16 88 1 0 16 89 1 0 17 90 1 0 17 91 1 0 18 92 1 0 18 93 1 0 19 94 1 0 19 95 1 0 20 96 1 0 20 97 1 0 21 98 1 0 21 99 1 0 25100 1 0 25101 1 0 26102 1 1 27103 1 0 27104 1 0 31105 1 0 33106 1 0 33107 1 0 34108 1 1 35109 1 0 35110 1 0 38111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 47122 1 0 47123 1 0 48124 1 0 48125 1 0 49126 1 0 49127 1 0 50128 1 0 50129 1 0 51130 1 0 52131 1 0 53132 1 0 53133 1 0 54134 1 0 55135 1 0 56136 1 0 56137 1 0 57138 1 0 57139 1 0 58140 1 0 58141 1 0 59142 1 0 59143 1 0 60144 1 0 60145 1 0 60146 1 0 M END