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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03920DDD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.1889 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.753 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18339624673687360656 10838868 49 18334846191435742208 12422481 6 18060142055127608014 12597179 24 18049439236400904532 12633046 712 17606688186243629407 12633257 1 18197238033427074875 12838863 1 18341328972845616863 131258 38 17028546349338596547 13773456 30 17684360660095767805 14114207 22 16228280757411416841 14117953 113 18410299095240950365 14725015 67 18340210791052982209 15145343 53 18197763437046219473 15320294 125 18040996202870150602 15320295 40 18201145651166823367 15328829 1 17605299396522096500 15439362 3 17255394921470977948 16114785 44 18199444650406280824 16728300 4 18113051628023811427 19319366 153 16961574026886606621 20764821 26 18050604895589678421 20766409 102 18118120497916188356 21033648 29 17632313275438634587 21795232 338 18341325644651806640 229767 44 18410859841026465688 238918 7 18129672897681207597 35225 105 18198036145814752609 4403749 210 18336253541130655600 484985 159 17822836611745226362 5080951 261 17824513350568102184 508180 173 17903317672212710583 5085150 59 18263916644894396993 513202 73 18337123271933787794 5171179 24 17767136306059878423 7097593 13 17833838552520155101 9896288 288 18196371416738957064 9981440 41 18339373967919656307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 669.23 12.17 5.9 2.32 22.65 1.59 -0.09 0.13 7.89 -8.21 -1.6 0.67 -0.86 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 397.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 78 68 21 27 39 53 60 79 59 65 55 67 40 50 73 47 26 32 71 13 38 62 61 75 52 66 42 72 7 36 33 11 16 41 54 64 77 23 46 63 45 51 69 6 31 3 10 8 24 12 19 30 76 34 48 22 5 18 57 14 74 17 56 2 28 58 43 4 25 35 37 9 44 49 70 20 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 0.28 12 0.45 13 0.28 2 -0.68 20 0.06 21 0.14 22 0.66 23 -0.28 24 0.42 25 0.14 26 -0.29 27 0.14 28 -0.28 29 0.14 3 -0.68 30 -0.1 31 0.18 32 -0.11 33 0.2 34 0.18 4 -0.57 5 -0.43 59 0.4 6 -0.57 60 0.4 64 0.15 7 -0.57 71 0.15 72 0.15 8 0.06 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 3 8 15 16 hydrophobe 5 1 7 31 32 33 rings 34 5 4 1 2 2 0 0 1 4