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1.6065 -0.1721 1.5718 0.9927 -3.6225 0.4189 2.1543 0.5248 -0.5543 2.1859 -1.1802 2.5647 -0.8117 1.5902 1.9483 0.2333 3.1458 2.0426 2.1984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396569800000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 130.6043 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17980200790339851936 11136131 41 17908706477332031873 11297750 10 18260260889439207597 11399510 152 18196914606133679114 11411753 29 18129675080764959798 11456790 92 18114762486077332539 11488393 25 18266732678650782461 12293681 160 17688841195758964533 12608794 3 18201998884943797255 12660671 118 18056779821152011077 12788726 201 18263104157610129454 13140716 1 18340491062558102684 13540713 4 18043509785736648381 13835254 42 18339367353654416658 14068700 675 18040159508728566950 15064981 194 18192721038519674340 15347590 135 18261663849360443450 15420108 30 17483682573760016551 15775530 1 18263350547046329517 16114785 44 17766559053934011065 18393751 57 17258221766166800384 19611394 137 18410288086421885322 21639891 77 18335136449826612773 21792938 324 18413105066000257449 21796203 349 18266757920195037107 21927370 108 18342741779939542463 2260408 40 16916795097084799711 244849 19 18043795680398262935 2747138 104 18341043031166163490 3418910 222 18408609141980403212 376196 1 16834303954164861908 4112364 45 15554165977500960931 469060 322 18268728137910745242 5171179 24 18337101380595814927 58083652 198 18339631334664815239 5912855 24 18045211644700106106 6376802 137 18261396624446702794 6673363 416 18413112754687549244 6697151 62 18339061784042842839 9555976 147 17975684006038777922 9896288 288 18051695443331070274 9981440 41 17401214369664983232 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 778.89 16.49 8.03 2 2.24 18.67 -0.71 -29.75 10.37 0.05 4.18 -1.17 -0.32 2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1688.611 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 424.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 6 23 9 27 17 26 3 4 29 10 37 32 36 8 20 34 33 15 13 31 19 38 18 7 28 25 41 42 35 21 11 5 16 22 30 1 12 24 39 40 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.68 10 0.27 11 -0.18 14 -0.33 15 0.45 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.41 21 0.28 22 0.57 23 -0.15 24 0.06 25 0.26 26 -0.15 27 -0.14 3 -0.56 30 -0.15 31 0.08 32 0.28 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 0.28 4 -0.36 40 0.28 5 -0.36 56 0.15 6 -0.81 61 0.15 66 0.15 67 0.4 7 -0.66 72 0.15 73 0.15 74 0.15 75 0.15 8 0.05 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 5 8 11 14 18 19 rings 6 18 19 23 26 30 31 rings 6 27 34 35 36 37 38 rings 6 3 24 28 29 32 33 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings 40 1 1 0 0 0 0 0 1 1