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-2.1765 -1.1569 2.1497 2.5 1.7856 2.7491 1.8298 1.0291 -2.3728 -2.7108 -1.6063 -1.3885 0.09 -0.686 0.805 -2.16 -2.8053 -2.321 1.3671 0.1101 0.1771 -0.9554 -2.0209 -1.4435 -1.0216 -2.3821 1.7139 1.3499 0.9239 -1.1575 1.3166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000028FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.5041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.033 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16370720430899004105 10595046 47 18409448102746393498 10675989 125 11605305035315521119 11007060 377 17894918459526888888 11135609 187 17894631504324765924 11315181 36 18411139138560544229 11545043 162 17846498119049268600 117089 54 17610348512958409899 12107183 9 17832703474342073729 12107698 1 18202001066227448481 12166972 35 18410576214340302352 12236239 1 18411138030564412020 12516196 113 18333729134966937580 12596602 18 18343300375234053656 12788726 201 18341895216743665715 13533116 47 18337954622387144428 13583140 156 17274818021955075043 13782708 43 17489586779101989766 14068700 675 18270675476483242375 14294032 229 18198910211216696729 14347332 77 18412824716024883431 14790565 3 17749959864570711348 14840074 17 16950288394488451575 14856354 85 18202567293641759255 14955137 171 18131066056355282216 15082195 135 17387708321585881036 15183329 4 17822011995726600226 15799311 1 18339935813597080950 17349148 13 18260550047864249943 17844677 252 18131351921025836160 17857418 61 18260826007680998598 18681886 176 18335979861355173512 18927931 339 18202565094977095663 19958102 18 18260259767719844766 21033648 29 16056592119327632097 21130935 74 18339919317493127026 21236236 1 18335422357198860835 21267235 1 18186804716821829067 21424621 283 12469174837322725703 21859007 373 14116422475725249875 22393880 68 17821997697268639357 23522609 53 18044686168394416508 23559900 14 18261668298344966469 23569914 152 15581131302593647395 23569943 247 17972032536386547282 24771293 8 18114741638021461524 34797466 226 17632300111886228512 350125 39 18407477769572646497 3633792 109 17895183420781354687 4015057 19 17023473057133942077 497634 4 18408602544066286485 5104073 3 18410568466593353616 6086070 43 18271235049923092704 7495541 125 18131347548532740328 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.52 15.62 2.54 1.72 7.03 0.08 -0.03 5.94 2.92 -2.46 -0.19 0.14 -0.17 -1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1407.641 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 363.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.68 10 -0.28 13 0.14 14 0.14 17 0.06 2 -0.65 20 0.28 21 -0.29 3 -0.57 31 0.66 53 0.15 7 0.14 80 0.4 81 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 12 28 29 hydrophobe 3 2 3 31 anion 3 27 32 33 hydrophobe 6 13 17 25 26 27 30 rings 6 4 5 6 8 9 11 rings 6 4 5 7 10 14 21 rings 6 6 8 12 16 20 23 rings 6 7 10 13 15 17 19 rings 33 8 8 0 0 0 0 0 1 1