HMDB0262676 RDKit 3D PA(PGJ2/10:0) 99 99 0 0 0 0 0 0 0 0999 V2000 -7.4983 5.2116 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2440 4.7000 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 3.6304 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6267 2.4576 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 1.8149 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9061 1.2478 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0966 0.1238 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2413 -1.2052 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7152 -1.4545 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2126 -1.3979 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5261 -0.4014 0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6062 -2.6143 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 -2.6479 -0.0642 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8046 -2.8058 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -2.8556 -1.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -2.9745 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -3.0399 -3.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 -3.0138 -2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -1.6041 -2.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 -0.7175 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 0.6255 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 1.2539 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 0.6526 0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 0.4883 0.9547 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7938 -0.1391 2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -1.4572 2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 -1.8028 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -2.8391 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -0.5846 0.0772 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7434 -0.6137 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 -0.3881 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1694 -0.4529 0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0685 -0.6354 -0.9612 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4814 0.6933 0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3111 2.0358 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6332 3.1626 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4754 4.5083 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 4.6176 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 -3.7519 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 -4.9928 0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -6.2494 1.3227 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.1007 -5.8189 2.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -7.4218 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -6.9967 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5821 5.1017 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3748 4.6931 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7961 6.2848 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8475 5.5191 -0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1815 4.3443 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 3.2651 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 4.0503 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 1.7644 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8619 2.9005 1.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7319 2.6023 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2363 1.1020 1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0013 0.9510 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8094 2.0850 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2849 0.0659 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 0.4578 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 -1.9381 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3144 -1.5766 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 -2.5204 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 -0.8140 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 -1.6496 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 -3.6888 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 -1.9276 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 -3.4290 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -3.6959 -3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -1.6069 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -1.1998 -3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6787 -1.1627 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3641 -0.6031 -1.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 1.1534 -2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 2.2597 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 1.3712 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.2849 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 1.4196 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 0.4143 3.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -2.2013 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -0.5042 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 -0.8458 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 -0.1591 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 -1.3810 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7547 -1.3284 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 0.6734 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4902 0.5793 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 2.0967 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 2.1453 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 3.1516 2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6725 3.0481 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4176 4.5523 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 5.3228 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1387 3.7675 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9796 5.5817 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8165 4.6461 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -3.5741 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -3.7113 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2582 -7.2358 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -6.6786 -0.2941 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 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 13 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 41 44 1 0 29 24 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 13 64 1 1 14 65 1 0 14 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 22 74 1 0 23 75 1 0 23 76 1 0 24 77 1 1 25 78 1 0 26 79 1 0 29 80 1 6 30 81 1 0 31 82 1 0 32 83 1 1 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 43 98 1 0 44 99 1 0 M END