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2009.12.11 00AC590F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.2377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 67 17749104512932353912 10533779 1 17559383864372922688 10653451 467 18334289898497993637 11136131 41 16733817563762870723 11386260 185 18060428998020043540 12144603 126 17060065814035051969 12838862 33 17676199170661653613 12925494 130 18057317491476411304 13673619 4 10159701291499121050 13811026 1 18334861631827489507 13878862 14 18343582941754735460 13947947 74 18186801336951871925 14202776 33 16056608608108541201 14347424 109 13767933433611865638 14429380 56 18202279199967522772 14556957 393 16630256830647078080 14767858 380 16845573106198118331 15352257 5 9727630609531701084 15669420 48 11239994578083941682 15684393 108 16200153179671939605 15840311 113 18201726145344321788 17686467 74 18334861632998594889 19301679 30 12035438437887762550 20105231 36 11815895665514739269 20511986 3 18260827098571692938 20554085 129 17894629257756112282 20737093 193 13392380003017496058 21033648 29 18334858372854445734 21150785 3 16559031592870797488 21521721 280 18272936003433291139 21792934 111 17749382633845385624 23516275 100 18342734161454940080 23522609 53 16342882961674800147 23528521 120 18271515473771980613 249057 25 16414930651755545642 2838139 119 18200320922397411528 34797466 226 17846223223920231615 3552219 110 16702031876831134457 4173938 306 18040987449521112245 4258327 124 17703792573937373316 437795 51 18341889692825034941 44249763 50 18334860554081192531 5470011 282 16988847159383723941 57527293 21 16515969302380782254 58902169 19 17275102817316455228 6058803 2 15695498121348245266 6201320 215 13623792910357679919 70634741 139 17917708063285952759 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 694.27 25.96 3.03 2 13.58 0.16 -0.04 -19.06 -1.73 -4.24 0.76 0.03 0.24 3.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1462.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 392.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 20 13 2 22 7 21 5 10 9 19 15 4 14 17 6 18 1 12 8 16 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.27 13 0.14 14 -0.28 17 0.14 19 -0.15 2 -0.15 20 -0.29 21 -0.15 22 0.13 23 -0.14 24 0.14 25 -0.14 26 0.28 27 0.42 29 -0.01 3 -0.65 30 -0.3 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.68 5 -0.68 55 0.15 56 0.15 57 0.15 6 -0.99 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.4 70 0.4 71 0.15 72 0.15 73 0.15 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 5 7 8 9 10 11 rings 6 23 24 25 26 27 28 rings 6 29 31 32 33 34 35 rings 6 7 9 12 14 16 17 rings 35 6 6 0 3 3 0 0 1 1