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-2.5387 2.7446 1.7823 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096355900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.2634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.863 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17822571715369145593 10050765 1 18266741273313273857 10319688 140 18058738996127505702 10369192 42 18187928447374782980 10411042 1 17979920411139425510 10554248 39 17916014665276803725 10673678 19 17823996725393938693 10906281 52 18189063134288593369 11135926 11 18340474647213819917 11578080 2 17315627397338205934 11719270 70 18334573564123406720 11963148 33 18335976584195731459 12597179 24 18261959642845352506 12717326 69 17531246205326745722 12730499 353 18412552023844667493 13073987 5 18411985724750919153 13140716 1 18124314071534858217 13150687 139 17988375849067104004 13533116 47 18272370841634756187 13540713 4 18116703015760797261 13540713 5 17985562064818884129 1361 4 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17970060037979362587 3411729 13 18410573985563057290 4073 2 18334582382292879571 4093350 32 17418103095921319191 4340502 62 17967532389358065123 5104073 3 18268999696330117977 513532 50 14273752737163468086 5385378 56 18412546509386351296 54076057 127 18201452380155959067 57359948 33 17748825181714062653 5758199 1 18130789005210912377 59755656 215 18335702728474575516 6669772 16 18260265252746490339 70251023 43 18056210080876399766 9841814 1 18265334997830442314 9962374 69 18270953549445831319 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 580.23 17.68 3.78 1.33 32.38 4.27 0.05 -8.35 0.9 -9.49 0.29 -0.51 0.51 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 22 15 14 13 24 18 19 25 23 9 26 17 12 16 6 21 10 5 8 11 20 7 1 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 11 0.27 12 0.27 13 -0.14 14 -0.11 15 0.27 16 -0.15 17 0.14 18 -0.18 19 -0.2 2 -0.81 20 0.17 21 0.36 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 0.72 3 0.33 30 0.19 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.4 53 0.4 6 -0.62 7 -0.9 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 cation 1 5 acceptor 1 7 donor 3 3 4 17 cation 4 5 6 7 29 cation 5 3 4 17 19 20 rings 6 2 8 9 10 11 12 rings 6 22 24 25 26 27 30 rings 6 3 13 14 16 17 18 rings 6 5 6 21 23 28 29 rings 30 0 0 0 0 0 0 0 1 3