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11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C9A4800000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 148.1574 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.068 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17545854467142552968 10305334 12 18050539019475991752 10940486 97 16536810132419874166 1100329 8 18265593516575760154 11093857 51 17895209791363821750 11578080 2 17125954249665477378 11763715 3 17764589820413829434 12422481 6 17385987507888078440 12597179 24 18055633069458747824 13009979 54 17616533961083926338 131258 43 17833841469579513478 13636023 51 17168147772148228167 14705955 166 17256508142976631024 14955137 171 18264201410058721098 15200665 1 17830726922113964099 15664445 248 18058730191470337620 15775530 1 17763764460801365076 19319366 153 18408326561978526222 20775438 99 18130503153757161518 21120745 212 17475521573515492942 21716022 299 17756726143158907030 21796203 349 18194981642335932427 22223350 30 18190462843335927522 22393880 68 18410581716731011199 23559900 14 17313941901541431385 3380486 145 15462944218050606624 376196 1 17842545525509801296 44802255 64 16302943279517114358 57527452 28 17895759479339388670 613672 6 17756138995586762251 6669772 16 18411979204689350860 6679774 75 17749383798167035650 6695519 79 18265350550281061753 9658208 31 18193573378594237756 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 774 11.95 7.19 2.9 25.05 8.1 -1.37 -9.86 -3.03 -8.89 5.41 -2.81 0.47 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1639.967 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 431.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 59 78 49 34 64 80 40 52 61 43 60 27 67 31 70 39 79 45 76 81 29 24 73 47 44 62 63 58 74 55 50 54 18 56 30 75 46 77 65 41 69 72 71 51 33 23 32 48 16 42 53 13 6 22 36 35 15 9 26 21 68 17 5 12 66 38 37 20 3 57 25 19 4 7 28 11 10 14 8 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.48 11 0.36 13 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.18 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.36 70 0.15 71 0.15 8 -0.36 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 28 anion 4 16 25 26 27 hydrophobe 6 23 24 30 31 32 34 rings 6 29 33 35 36 37 38 rings 6 9 11 12 13 14 15 rings 7 2 10 17 21 22 23 24 rings 40 3 2 1 0 0 0 0 1 2