HMDB0061589 RDKit 3D PS(DiMe(9,5)/DiMe(11,5)) 144145 0 0 0 0 0 0 0 0999 V2000 -5.9660 4.3108 -6.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5416 4.4280 -6.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 5.1083 -5.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 6.5162 -5.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8538 7.0706 -4.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 6.6657 -3.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 7.4061 -2.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 6.8732 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 7.3885 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 6.6548 0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 6.5269 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 5.8762 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 5.6263 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 4.7784 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 3.3648 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 3.2132 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 1.7239 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 1.2314 -0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 -0.2115 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.8555 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 -0.8945 -1.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -2.2834 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -2.9774 -2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 -2.6009 -2.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 -2.9530 -3.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -3.7195 -4.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 -2.3339 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -2.7884 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -4.2571 -3.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 -4.6884 -2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2197 -4.0344 -1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -4.4905 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -4.1942 0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -4.7137 2.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1986 -4.2129 3.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 -3.2164 4.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 -3.0020 4.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 -1.9889 5.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -2.4763 7.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 -3.5884 7.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 -4.0026 8.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6135 -2.9051 9.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -3.9007 4.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6068 -4.0883 4.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -4.6676 3.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1159 -5.8057 2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 -2.4871 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 -3.7969 -1.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -3.8591 -0.9490 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.1406 -3.0542 -1.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -5.4608 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7853 -3.2467 0.5841 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9748 -3.8214 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2644 -3.2885 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3645 -3.9343 3.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6507 -3.5485 3.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6409 -3.1162 2.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9107 -4.2797 4.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0835 5.7179 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4992 4.7372 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 5.5993 -2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 4.4595 -3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1471 3.4612 -5.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5257 5.2015 -6.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4646 3.8969 -7.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1383 3.3649 -6.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 4.9460 -7.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 4.4735 -4.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 4.9088 -6.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 7.1111 -6.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 6.9407 -5.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8664 6.8717 -5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 8.2227 -4.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 8.4707 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6722 7.5073 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0377 5.6127 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 7.1443 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 5.9952 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0133 7.5969 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 6.7641 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 5.1574 -1.3321 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3.6730 -3.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8521 4.0570 -2.3244 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 2 0 25 27 1 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 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 37 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 22 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 54 56 1 0 56 57 2 0 56 58 1 0 8 59 2 0 59 60 1 0 59 61 1 0 61 62 1 0 61 6 2 0 45 35 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 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