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-1.5131 0.8745 -0.9805 1.6255 -0.2233 1.0802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C2C0400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.8373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18051694644028666709 11646440 116 18059867181346891369 11719270 70 18341615897439747319 12107183 9 18410854395002691706 12236239 1 18113616815802347148 13673619 4 13912319096894666478 14251764 18 18334295387517997023 14344974 204 17024893673702779251 14394314 77 18338510941501735696 14849402 71 18339927142317002017 14856354 85 14490196007774845667 15131766 46 14762625393003217394 15183329 4 18334847325507502829 15849732 13 18409165515140953742 16994733 274 15051741858787936571 19315958 150 18272088314903053170 19841028 212 17604142611479451002 20554085 129 17060613391620804894 21150785 3 8718826491960103353 21267235 1 18334858291102451706 21344244 181 13479126862028565472 21403212 168 18411415094393665739 21591340 7 18343297077263588175 21774942 28 17059505028165341097 21781051 124 17968960663400149563 21792934 111 18340476812336760040 22224240 67 16415474961286735996 23576562 1 10303228224333416795 3009799 131 16487257668817190201 3178227 256 18410019853230248937 335352 9 18411698815627359245 38695281 34 18060423512977593655 4017518 198 17274831268410262070 4072396 5 18342176661217573422 4093350 32 16845015615254009166 4325135 7 10807935968261788313 4339292 15 17131260390594070503 5207 217 10447928382174547574 5385378 56 18410577245354083771 7226269 152 18060700606686287121 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 538.93 22.48 2.4 1 6.8 0.28 0.13 0.27 -8.8 -0.52 0.17 -0.35 -0.11 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1160.336 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 61 43 56 86 79 87 34 122 67 82 26 45 95 11 111 98 39 119 120 112 76 42 123 15 57 90 118 35 65 6 66 104 36 50 102 25 115 124 13 117 53 23 70 21 64 4 22 107 3 103 116 109 37 83 73 63 47 74 38 18 12 78 100 106 7 105 84 28 101 110 92 93 44 94 41 33 55 71 89 54 51 91 88 17 68 77 19 72 32 48 31 9 108 40 60 121 99 2 16 81 8 29 96 59 69 85 97 10 52 62 113 49 46 27 5 58 75 114 80 30 24 14 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 0.06 11 0.59 12 -0.24 13 -0.18 14 -0.2 15 -0.15 16 -0.18 17 0.12 18 0.18 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.33 41 0.15 42 0.15 46 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 12 13 14 15 rings 6 22 23 24 25 26 27 rings 6 3 14 16 17 19 20 rings 6 4 5 6 7 8 9 rings 27 0 0 0 0 0 0 0 1 2