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2.6744 3.5421 6.8452 5.2143 2.0591 0.8396 2.1951 -4.7918 -4.1057 -1.6619 -6.1744 -6.9699 -7.5879 -6.9677 1.0935 1.659 4.7505 4.9531 3.3127 3.4193 7.4154 6.9992 7.2708 5.6927 5.6724 4.1677 -0.4869 -4.729 -4.2184 -4.0887 -4.6181 -5.5928 -5.7313 -8.0174 -6.6325 -2.5568 -8.1152 -8.1817 -7.5506 -7.084 -6.072 -7.8145 0.0566 1.654 2.6939 1.0867 1.6345 1.7703 2.4709 -2.6618 -2.5755 1.512 -0.4104 0.4012 -0.5692 1.2371 0.0427 0.3512 1.6506 2.8324 1.1043 1.2898 -0.5652 0.0742 -1.9939 -0.0879 -0.1134 0.2953 1.8603 -0.0191 2.3779 -1.5311 -4.0911 -4.6517 -0.865 -0.1512 3.6501 3.2057 1.9482 1.1233 0.1758 2.1906 0.4138 1.3245 -1.4184 -1.1169 0.5121 0.8703 -0.806 2.1779 2.3487 0.2615 0.4437 -1.5654 1.8199 2.3532 3.4261 -2.0409 -1.9069 -1.8341 -4.4189 -4.4414 -4.3266 -4.2929 -5.7451 -0.2664 -0.0406 -0.0819 -0.9802 -0.6228 -0.6654 0.1585 -0.9548 0.5704 -0.0476 -0.1666 -0.0871 0.1714 0.2255 2.1001 -0.3902 -0.4651 -0.5228 0.2905 -1.0675 -0.7365 0.0342 1.3023 -0.1713 1.451 -0.1622 1.1252 0.5435 -1.0634 -0.5192 1.1933 0.631 -0.8597 0.6202 2.5011 2.5718 2.4189 -0.7821 0.6545 1.0104 -1.5454 -1.7449 -0.8372 0.9117 1.1517 2.2382 -1.0272 -0.9526 0.7475 -0.4891 0.4883 1.9546 2.0782 -0.288 -1.0359 1.2731 1.9871 1.1166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E68E0B00000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.4652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334859467522993025 10411042 1 17764026870645849318 10835480 77 18337670820472160797 11093857 5 18116172115027996547 11719270 70 18410291415000330224 12107183 9 17693101760825462953 12166972 35 10881405322476968775 12236239 1 17561361802972608309 12596602 18 17989218036293277147 12717326 69 17385721400389282779 12730499 353 18409173207438183702 12788726 201 17060064692621449993 13668630 136 11891327638978540937 13785724 45 17551520942493491039 14347424 109 18193838133737746017 14461889 52 18335143115863672355 14790565 3 18266741478996574005 14863182 85 18261116262040374094 15183329 4 15697999630987313449 15475509 35 16878494619523575818 15927050 60 18412542145452594399 16994733 274 15625361567866179298 17913733 40 18341902913251200739 19427546 62 18337674229968941972 20511986 3 17774991393654476397 21033648 29 18198050573042436256 21150785 3 14117513264549162709 21315759 148 18187096031673726971 21421861 104 18263915553766657162 21623969 137 18334862735960976115 21781051 124 18041575714713603634 22149856 69 18263105274802137097 22224240 67 18340200890272175618 22956985 138 17826504475863600634 239999 70 18200601297625709230 25222932 49 17168418363418867459 3178227 256 18335419080455299272 3411729 13 18342175540088781919 4073 2 18334300864424271195 4093350 32 17131840850279506430 4340502 62 18411140255130728470 465052 167 17749381581895266544 5104073 3 18336550409348484337 5385378 56 18410288082570269914 5758199 1 18271525389896385800 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.08 18.99 4.13 1.17 31.68 5.66 0.46 -11.65 6.78 -3.22 0.63 0.15 0.2 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1049.874 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 9 64 40 54 79 27 65 38 11 84 75 67 59 69 50 5 23 66 24 44 6 49 60 19 32 62 71 85 73 10 52 77 12 16 80 35 61 68 78 56 25 33 7 39 43 57 46 47 1 74 17 58 14 70 48 37 21 81 26 55 4 72 28 34 51 18 63 29 22 8 83 36 41 53 42 3 30 31 82 15 45 13 2 86 20 76 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.27 2 -0.56 20 0.3 21 0.69 22 0.27 23 0.27 26 0.28 3 -0.43 38 0.37 4 -0.57 47 0.37 5 -0.57 6 -0.49 7 -0.81 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 7