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ncbi.nlm.nih.gov 2009.12.11 02A34BC400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.8291 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.75 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10677351 27 17168440345462317667 11411753 3 18263907904857931084 11497681 19 18259708908531423884 117089 54 18339648849789446062 11963148 33 18262512590005265522 12120059 20 16879083025173173217 12120059 9 18043227206742540259 12342043 65 18409725145507148700 12522641 126 17968390047356970868 12596602 18 18272370901764824985 12895837 130 8934704601058340993 131258 43 17896054254954447420 1361 4 18341048639612814755 1361 87 17096099090156344955 13673619 4 18334013857076204140 13782708 43 18409448076786718231 14118638 360 18272089439378012928 14664723 55 8141269536125120767 15064986 96 17560244600918125743 15352257 5 18334297539239018602 1577012 14 17703513285273479529 16990366 60 18263073324614808066 21033648 29 11455883698260202108 21130935 74 18342176695772347745 21298829 104 9583512131468666050 21814621 53 17917419883242450656 21987483 16 17700401766420237623 2303208 19 18260261949626177317 23522609 53 18119280348194437749 23559900 14 17459467926783090405 23569943 247 18265051332119932290 2748736 6 9871751265237672155 3504750 166 18272369785605531797 3862424 121 17241351164555058139 4149490 64 18408601432603615218 4625314 4 18409727323023828413 474113 269 18271515486593429943 49967989 163 16443355295012743899 504579 68 11747212412511392272 5104073 3 16271344405780952084 54039377 194 18341616963382804430 54076057 127 18271243924237785704 563151 248 17060614521133615495 636775 8 18267311941940007734 6691757 9 15123213425775551293 8863177 126 18335140894927632720 9831232 110 18270403780936555910 9896288 288 17986396577381117745 9962374 69 18272075120415282638 999808 66 18411421665709245134 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 723.56 24.2 4.26 1.94 1.96 0.87 -0.18 21.9 2.45 -6.41 0.27 1.62 0 3.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1536.007 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 406.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 53 105 27 30 109 65 21 73 62 81 63 80 60 10 99 98 107 35 39 55 33 93 38 69 72 112 18 51 90 74 96 32 78 101 31 85 77 15 120 49 36 59 20 46 13 88 86 29 124 8 50 114 79 54 61 123 76 41 113 92 24 23 7 89 48 91 22 34 111 56 17 57 70 40 64 43 71 116 122 125 83 97 3 87 68 106 82 118 19 66 11 67 121 2 4 26 16 42 95 28 47 25 119 5 94 103 45 102 75 44 12 52 9 100 37 58 110 84 117 104 14 6 108 115 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings 38 2 2 0 0 0 0 6 1 1