HMDB0061561 RDKit 3D PS(DiMe(11,5)/DiMe(11,3)) 144145 0 0 0 0 0 0 0 0999 V2000 -13.3624 0.1973 -2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6853 0.9035 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7099 2.3755 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5300 3.0912 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2606 3.1956 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5449 1.9762 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6615 1.3673 -1.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1671 0.2897 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1787 -0.6549 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7981 -0.6590 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 0.5953 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 1.7970 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5271 1.7606 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 1.6401 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 0.4572 2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 0.5547 3.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 1.7811 2.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 1.8333 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 0.7158 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -0.4201 1.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 0.9502 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.0005 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -0.6781 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 -1.7753 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -2.5932 -0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -3.8367 -0.4905 P 0 0 0 0 0 5 0 0 0 0 0 0 3.9363 -4.7255 -1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3634 -3.2703 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -4.8010 0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -5.8993 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 -6.7915 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -7.2219 2.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 -7.9554 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -9.1014 1.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -7.8290 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 0.2003 -0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 0.1696 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -0.7210 -2.0774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 1.0392 -3.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 2.3009 -3.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 2.4535 -2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4956 1.9507 -3.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 0.5191 -3.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 -0.3975 -2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 -0.2613 -2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 1.0134 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7404 0.9780 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 0.7154 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1979 0.7169 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1023 1.6615 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0997 1.3418 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2655 2.2240 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1864 3.0901 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1045 2.3413 2.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8168 0.1327 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6287 -0.6553 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5849 -0.2825 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8988 -1.5522 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7689 0.1558 0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5901 -0.8874 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6218 1.2112 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4799 1.5138 1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8643 0.7552 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7989 -0.8106 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2768 0.1227 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1581 0.4344 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7909 0.6170 -0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1340 2.8770 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5477 2.5985 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2799 2.7627 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8856 4.1834 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2942 3.9115 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5515 3.7800 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 -1.6972 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1461 -0.6188 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7585 -0.9604 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2128 -1.5011 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9039 0.4563 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 0.8629 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3934 2.1730 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 2.6245 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2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8857 2.1305 2.6965 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 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 2 0 19 21 1 0 21 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 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 23 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 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 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 51 55 2 0 55 56 1 0 55 57 1 0 57 58 1 0 8 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 61 6 2 0 57 49 2 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 9 74 1 0 9 75 1 0 10 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 22 94 1 0 22 95 1 0 23 96 1 0 24 97 1 0 24 98 1 0 28 99 1 0 30100 1 0 30101 1 0 31102 1 0 32103 1 0 32104 1 0 35105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 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 47122 1 0 47123 1 0 48124 1 0 48125 1 0 52126 1 0 52127 1 0 53128 1 0 53129 1 0 54130 1 0 54131 1 0 54132 1 0 56133 1 0 56134 1 0 56135 1 0 58136 1 0 58137 1 0 58138 1 0 60139 1 0 60140 1 0 60141 1 0 62142 1 0 62143 1 0 62144 1 0 M END