HMDB0283221 RDKit 3D PS(PGJ2/22:4(7Z,10Z,13Z,16Z)) 138138 0 0 0 0 0 0 0 0999 V2000 -3.6114 3.7601 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 4.6156 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 3.7494 2.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 2.9829 3.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 2.0738 4.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 1.3958 5.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5037 0.1106 5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.8261 4.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -1.5272 3.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -2.8273 3.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -3.8389 4.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -4.8467 3.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -5.1572 3.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 -4.5430 4.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -4.1448 4.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 -2.9613 3.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.6969 4.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 -0.6357 3.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2293 -0.8834 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -1.9238 1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -1.9732 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -2.9024 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 -3.4519 -1.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -3.1678 -1.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -3.9547 -2.9993 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4725 -3.4323 -4.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -2.3149 -4.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.3793 -5.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -3.4627 -5.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -1.2062 -5.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.0665 -5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 1.2594 -6.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 1.4566 -5.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 2.5750 -5.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 3.8199 -4.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 4.3175 -3.5437 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6160 5.5727 -3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 5.2948 -2.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 3.8750 -2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 3.1959 -2.2455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 3.4600 -2.4562 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5073 3.8775 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 3.0952 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 3.6212 0.8847 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0363 4.2746 0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 4.6508 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 4.1436 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 3.0108 2.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 3.4805 4.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 2.3112 5.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6737 -5.2508 -2.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -6.1018 -3.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -7.5618 -3.2984 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9627 -7.5356 -1.8531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -7.7062 -4.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -8.8654 -3.4743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -8.4501 -3.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 -9.5004 -3.3523 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9376 -10.0331 -4.7269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -10.5775 -2.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -10.2518 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 -11.9182 -2.6881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 2.8602 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7615 4.3594 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 3.5027 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 5.3387 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 5.1907 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 3.0480 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 4.4075 3.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 3.7029 4.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 2.3921 2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 1.4534 4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 2.8173 5.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9513 2.0628 5.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 -0.3107 6.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -0.3431 4.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 -1.5431 5.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 -0.8872 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -3.1610 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -3.3670 5.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 -4.3970 4.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 -5.4007 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 -5.9778 3.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 -5.3349 5.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.6576 5.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -4.9662 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -2.8402 3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -1.8229 5.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -1.3202 5.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 0.2695 3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 -0.2354 3.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 -1.2713 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 0.0408 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -2.9111 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 -1.5967 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2412 -0.9212 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -2.1144 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 -4.3794 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -4.2414 -5.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5825 -3.3131 -4.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -1.1879 -5.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 -1.3632 -6.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 0.0269 -5.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 0.2635 -4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 1.1469 -7.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 2.1239 -5.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 0.5809 -5.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 2.5406 -5.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 4.5968 -5.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 3.8170 -5.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 4.6350 -3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 6.5630 -3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 5.9794 -2.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9238 2.3915 -2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 4.9003 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 2.0649 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 2.7528 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 5.1620 0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 5.0412 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 5.5626 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 3.8344 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 4.9724 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 2.6699 3.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 2.1664 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4514 3.7003 3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 4.3422 4.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 2.1549 5.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 1.3974 4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 2.5481 6.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -5.6297 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6663 -4.8729 -2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -8.6453 -4.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -7.5665 -3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 -8.1349 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -8.9581 -3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -9.1844 -5.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -10.5213 -4.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -12.2209 -3.4481 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 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 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 25 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 2 0 60 62 1 0 41 36 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 13 83 1 0 14 84 1 0 14 85 1 0 15 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 21 96 1 0 21 97 1 0 25 98 1 6 26 99 1 0 26100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 1 37112 1 0 38113 1 0 41114 1 6 42115 1 0 43116 1 0 44117 1 1 45118 1 0 46119 1 0 46120 1 0 47121 1 0 47122 1 0 48123 1 0 48124 1 0 49125 1 0 49126 1 0 50127 1 0 50128 1 0 50129 1 0 51130 1 0 51131 1 0 55132 1 0 57133 1 0 57134 1 0 58135 1 1 59136 1 0 59137 1 0 62138 1 0 M END