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52 53 54 55 56 57 58 59 60 61 62 63 64 3.7866 7.8897 -4.6202 4.6935 -1.8851 -3.8138 -0.7458 -2.8975 -0.8803 -0.7626 -4.7328 -2.802 -5.3768 -5.3921 -4.7716 -3.424 -3.4828 -1.4964 -5.4173 -6.6233 -6.6333 -4.7917 -3.2317 -2.2626 0.6292 1.4406 1.1841 -1.6283 3.3617 2.8068 2.5503 -1.639 5.0571 6.4018 6.5234 7.5305 7.7734 8.7805 8.902 -5.5604 -4.2598 -2.8813 -6.4404 -7.4338 -7.4451 -4.2972 -5.349 -2.694 -4.0164 -1.2735 -2.7824 -1.4538 1.0147 0.5639 -1.1624 2.9682 4.3242 5.0818 5.6511 7.451 -0.5749 -0.2713 9.6593 9.875 2.5042 -0.6129 -0.7905 0.924 -7.3093 -3.7414 2.0581 5.2396 4.3327 -7.4331 1.5023 2.9151 0.2135 -1.9088 -3.1372 1.6563 4.0311 3.1368 2.5997 -0.2514 -1.6297 3.8483 -4.9409 -5.5831 1.7746 2.2222 1.0458 5.3248 1.212 1.9409 0.7643 -6.8512 -0.4547 -0.6161 -0.5373 -0.846 -0.688 -0.997 -0.9178 -3.862 -2.8998 0.7999 2.5197 0.3176 -2.3301 -3.9769 4.6915 -4.6971 -5.6633 1.5013 -5.8387 -4.8839 2.7786 0.6936 6.3009 0.204 -1.0705 -0.8021 -0.3603 -0.9082 -7.0354 -8.2891 -1.1756 -1.0351 -1.3663 -2.9208 0.2059 1.025 1.0086 -0.2394 0.9621 -0.5797 0.377 -0.9944 -0.3759 0.0028 -0.3097 0.1851 0.7013 0.07 -0.5107 0.4316 -0.8864 -0.6595 -0.3379 -0.95 0.3332 -0.6537 0.9703 -0.0724 2.0224 -0.132 0.989 -0.0629 2.0317 -0.1034 1.0451 0.3993 -0.988 1.1864 -1.5884 0.586 -0.8015 0.9395 1.6426 0.4609 -1.2445 -1.0925 -0.4725 -1.1063 -1.3538 1.258 0.5915 1.6288 -1.5856 -0.9004 -0.9042 2.8428 -0.1904 2.8636 0.5061 2.0849 -1.6112 2.2684 -1.9092 -0.7594 1.1986 -1.2692 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430C1D500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.22 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10049733 162 18408041788699098810 10462674 296 17979911940947057227 11315621 246 18334570205375397109 117089 54 18339081600784485003 13008946 282 10199647086092173617 13347071 3 18410011057090136878 13782708 43 17988918955897759104 14117953 113 18339349834899008437 14268113 111 18343028766357158222 14400156 147 17837223927400618480 14615647 1 18195531626284097006 19301676 85 18049991497167540215 19311894 1 18121491616939521971 20982279 24 16557919910365918036 21779490 112 18338809913890906734 44575985 97 18198903613904791550 44880168 125 17988356091911820223 4756088 132 17763744690618918358 58902169 19 17458632168870017732 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 754.68 22.92 10.52 1.47 48.72 21.81 0.18 7.75 7.05 -19.48 1.36 2.95 -0.02 1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1645.054 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 411.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 38 49 94 91 114 51 21 12 148 65 153 24 137 55 31 81 136 131 25 76 145 70 79 142 33 6 66 133 99 150 106 26 152 56 48 13 43 3 15 68 7 92 120 67 11 146 85 130 122 4 59 10 102 97 116 132 123 23 28 135 37 16 104 128 105 35 17 45 100 134 155 52 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4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 7 9 18 cation 3 8 9 28 cation 5 3 13 14 20 21 rings 6 11 12 16 17 19 22 rings 6 25 26 27 29 30 31 rings 6 34 35 36 37 38 39 rings 6 8 9 12 17 18 28 rings 39 0 0 0 0 0 0 0 1 9