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-1.4261 0.3711 2.0808 -3.4338 0.5237 -0.9992 1.145 -1.5958 0.5485 -0.822 0.6707 -1.5652 1.8374 -0.2572 -2.0715 2.7228 -3.9523 -3.642 -3.851 -0.2072 1.3862 0.8446 2.8975 -1.6311 2.2158 1.151 -1.2866 -0.1832 -1.6596 -0.7359 0.3154 -1.3025 -0.5897 -0.5609 -0.8514 0.3219 0.0809 -0.2016 0.9718 0.7098 0.1664 0.7193 -0.4816 1.9473 -0.0544 0.4708 0.0293 0.5542 0.3337 -2.2692 -1.559 0.5372 -1.3649 1.2164 1.4525 0.2062 -1.509 -0.367 2.7156 2.4663 1.4288 -2.1803 -0.2831 0.6417 0.7897 0.3983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D1E900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.7974 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10378564 45 10809334534378349162 10670039 82 9799419931200982962 11720765 8 12179832893659415678 11796584 16 17967246503687324955 12107183 9 18050862022170207705 12363563 72 17240767233828625212 12596602 18 16988562437248570859 12616971 3 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21065199 12 18129093438385404496 21250096 35 18341896285947493705 21315759 227 18041842947151954339 21673915 165 18412260623288648298 21859007 373 17970334924629455917 221357 26 10953459621942781027 22224240 67 18342447184813539520 23253445 4 17775280581907206024 23559900 14 17915484734277326885 239999 70 17988933279776500732 2637199 183 9799693709801773772 3004659 81 18187654616901262301 3009799 131 10665230320698289024 312425 54 18130228138221346667 316301 35 18193274092684121402 339767 52 18410564111412300667 3680242 22 18186803534988560939 46194498 28 11602831163869500538 463206 1 18336266842243159195 5104073 3 18059296435542284505 54446538 1 9151173134351153723 559249 180 18261108535694713033 633830 44 16588029039285526933 67856867 119 18263365952471852261 7164475 11 18262245434222393797 8988823 20 17846489335994512257 9709674 26 18187939403529957491 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.64 13.07 2.89 1.19 7.18 1.74 0.05 6.01 4.61 -0.79 -0.5 -1.57 -0.48 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.609 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.9 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 80 90 72 43 77 111 129 19 69 132 120 117 82 79 73 101 114 86 83 68 44 130 17 98 58 20 64 96 26 105 40 125 47 65 54 78 112 57 23 46 104 131 107 91 66 21 123 45 59 18 118 110 97 119 12 108 41 76 22 28 128 33 135 70 121 15 52 48 84 67 27 94 42 116 55 92 60 87 100 25 103 11 134 122 93 13 115 85 109 95 31 9 16 127 14 37 56 133 61 124 88 38 53 49 113 29 71 10 35 126 7 89 24 74 99 32 51 62 3 102 39 6 106 30 50 5 4 75 8 81 63 2 36 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 -0.2 11 -0.14 12 -0.14 13 -0.15 14 0.05 15 0.08 16 0.14 17 0.14 18 -0.15 19 -0.15 2 -0.68 20 0.19 21 -0.15 22 -0.15 24 0.15 25 0.15 26 0.27 27 0.15 28 0.15 3 0.03 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.6 6 -0.14 7 0.01 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 donor 3 3 4 7 cation 5 3 4 7 10 15 rings 6 14 18 19 20 21 22 rings 6 6 8 9 11 12 13 rings 22 1 0 1 0 0 0 0 1 2