HMDB0285161 RDKit 3D PE(PGD1/DiMe(9,5)) 137138 0 0 0 0 0 0 0 0999 V2000 -12.5249 4.7175 -2.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0600 3.3301 -2.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9722 2.4510 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5369 2.3161 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4374 1.4395 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9862 1.3063 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2218 0.2727 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0061 0.4763 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9069 -0.5535 0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7721 -1.1363 2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 -2.2016 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 -2.1069 2.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 -1.1886 2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 0.2633 2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 0.8425 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 0.7500 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 -0.5709 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -0.9889 1.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 -1.4214 -0.1514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -2.6838 -0.3805 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2532 -2.6567 -1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 -1.7472 -1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -1.4820 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -2.0667 -3.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 -0.5503 -2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -0.0011 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 -1.0482 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -1.9810 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -1.5326 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2529 -0.5920 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7394 -0.3784 -0.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5462 -1.6342 -0.6050 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8758 -2.6050 -1.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7789 -1.2644 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2578 -0.1446 -2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4966 0.0746 -3.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3953 0.6262 -1.3855 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1647 1.6310 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4476 1.8405 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1685 2.8697 0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5083 3.1003 1.3275 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5772 2.3937 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4188 3.3108 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5200 4.6823 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3794 5.5704 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5046 6.9620 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 -3.7851 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 -5.0227 -0.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 -6.2668 -0.7001 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.9971 -6.6991 0.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 -7.6157 -1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -5.8759 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 -6.5421 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3602 -6.1295 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1402 -6.5325 -3.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9701 1.7367 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 2.4079 1.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2427 2.2683 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6729 3.6301 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3742 4.8751 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2623 5.4902 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5572 4.8806 -2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0843 3.3610 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4027 2.8619 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3206 1.4311 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5812 2.8486 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1208 3.3134 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9218 1.8677 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8059 0.4232 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9560 1.9036 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2565 -1.3538 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 -0.0313 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8104 -1.6108 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7389 -0.3532 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1324 -3.1359 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -2.5554 3.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9519 -3.1556 2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -1.9916 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 -1.4849 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -1.3820 4.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 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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 32 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 20 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 8 56 2 0 56 57 1 0 56 58 1 0 58 59 1 0 58 6 2 0 37 31 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 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 9 71 1 0 9 72 1 0 10 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 20 87 1 1 21 88 1 0 21 89 1 0 25 90 1 0 25 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 1 32103 1 1 33104 1 0 34105 1 0 34106 1 0 37107 1 6 38108 1 0 39109 1 0 40110 1 6 41111 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 46122 1 0 47123 1 0 47124 1 0 51125 1 0 53126 1 0 53127 1 0 54128 1 0 54129 1 0 55130 1 0 55131 1 0 57132 1 0 57133 1 0 57134 1 0 59135 1 0 59136 1 0 59137 1 0 M END