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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -4.673 -5.6886 5.1681 -0.0841 -1.5858 2.6839 -1.9551 -2.0286 -2.225 -1.1939 -0.5613 -2.3908 -1.4957 -2.1161 -1.2759 -1.6334 1.0079 0.341 2.2582 1.5919 -2.4588 3.8747 -3.0336 -2.969 5.1209 -4.1188 -4.054 -4.629 5.7086 5.6875 6.863 6.8419 7.4298 -4.0916 -6.1493 5.8343 -0.4388 -0.3815 0.4128 -2.4866 -3.3306 -2.2718 -0.967 -1.4027 -3.0251 -1.0364 0.7493 1.2576 0.5462 -0.4326 2.0546 3.0423 1.35 1.897 4.0241 3.7637 -2.5899 -2.5325 -4.3971 5.2406 7.3747 7.2831 8.3288 -3.0553 -4.1909 -4.6587 -6.5274 -5.3849 -6.9947 5.2691 6.8453 5.8235 2.9607 3.1575 1.4718 0.49 -2.67 1.2802 -3.3923 -1.2164 -2.4979 -3.3411 -4.7382 -3.5374 -5.7053 -4.8593 -0.2436 -1.3463 -0.4341 1.435 0.3345 2.2036 0.67 2.0147 1.4091 0.768 1.1781 2.2459 1.605 2.3439 0.9464 0.6323 0.1691 -0.1451 -0.3766 2.8032 3.2005 1.1843 -2.6888 -5.0415 -4.7465 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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18410570733972082313 11443803 9 17917141711728365087 11621639 183 17987496256877077472 11763715 3 17391375260813889917 11991303 11 18261401065215682343 12788726 201 18197485419739344303 12988421 55 18336549296614844357 13008946 335 18268449953300736417 14150023 24 18264489494831500137 14395042 70 17907029378444008553 14856354 85 16733278892737346264 15439362 3 17829035521412813741 15927050 60 18339651053092195279 16112460 7 18127701426604981506 19301679 30 17976276934099456050 21033648 29 18337952298831677076 21120745 212 17543942421196683397 23559900 14 17989491836284917780 3383291 50 18201435938915934567 4015057 19 17060044986974418368 4058900 60 18194414285846252329 4144715 1 18268995465703188496 4408954 64 17102879898487703203 484985 159 18115870878674407859 508706 21 18338801229730635062 5912855 24 17900838350426978796 59755656 520 18410860940744217709 6009941 240 18343864429611151248 6669772 16 18266186032599036127 6691757 9 18335971030728463192 6697151 62 17259052425679483459 9981440 41 17989491831003416335 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 693.37 16.17 6.25 2.6 28.3 11.57 -0.14 -14.77 -4.04 -11.58 -2.13 -1.03 -0.4 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1477.468 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.1 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 37 53 63 64 25 58 41 72 47 69 52 48 33 42 30 74 77 32 31 38 15 75 59 65 57 78 22 46 67 34 62 29 51 66 50 36 40 76 23 18 68 49 61 39 56 70 8 21 73 54 35 43 19 44 60 71 26 27 16 24 55 20 79 10 45 14 4 13 28 11 5 9 12 6 17 3 7 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.36 10 0.26 15 0.59 16 0.01 17 0.27 18 0.27 19 0.27 2 -0.36 20 0.27 21 -0.14 22 0.41 23 -0.15 24 -0.15 25 -0.14 26 0.08 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 35 0.28 36 0.28 4 -0.81 5 0.31 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.42 8 -0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 3 5 8 16 cation 5 10 11 12 13 14 rings 5 5 7 8 9 16 rings 6 21 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 4 6 17 18 19 20 rings 36 1 1 0 0 0 0 0 1 1