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-0.391 -0.3175 2.4447 2.4323 3.0973 0.1966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436654D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.6237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.196 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17895746293837198509 11135609 12 18261680367076312184 11315181 36 17632290173015459472 11456790 92 17987816193506625275 11756154 5 18187651331536371251 12166972 35 17821733853349333676 12516196 113 18272367573301748432 12760667 363 18343018886939586376 12788726 201 18339633426339892200 13402501 40 18410856559814298150 13685833 64 18409732859151977954 13782708 43 17749107833195378715 14279260 333 18262231120003711970 14341114 176 18408606984956929668 15064986 266 18339370673627011576 15131766 46 15193567993036084200 15183329 4 18410004421455069086 15351339 4 18114452358540340450 15361156 5 17970076731947314971 16110190 28 18271812353556451142 17492 89 18193555807561360806 17857418 61 18343295943180900660 18608769 82 17749399207929697939 19958102 18 18115858616816253262 21033648 29 18188471576338949661 21033650 10 16733259050004445181 21130935 74 18201440332398245179 21150785 3 15285645408460570154 21236236 1 18271806765936160232 21267235 1 18412268324755444336 21279426 13 18337105649097033476 21403212 168 18271818887409445345 21792934 111 18343295964287148009 21792961 116 18113893827954706887 23198884 109 15285359513566840417 23522609 53 17985012472382961097 23559900 14 18409720786131024536 3004659 81 18186515519298461968 335352 9 18411978044943049885 3383291 50 18409446998734817779 4015057 19 18271231833092548385 4073 2 18187648042192730906 46194498 28 17458626778185031668 5104073 3 18129663143847596786 5265222 85 17458915941063426610 54039377 194 18334585646072287842 59755656 215 18335697213842211798 6691757 9 16056882455713820775 70251023 43 17549808328668783855 999808 66 18041009440154510187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.5 18.44 2.89 1.21 17.69 0.51 -0.21 -9.45 1.97 -0.46 0.4 -2.8 -0.14 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1360.47 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.3 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.68 10 0.42 11 -0.14 12 0.34 13 -0.12 14 0.08 16 -0.15 17 0.44 18 0.62 19 0.34 2 -0.43 20 -0.14 21 0.42 22 0.66 24 -0.15 26 0.31 27 0.66 28 -0.15 29 -0.15 3 -0.43 30 0.08 31 -0.15 32 0.06 36 0.15 4 -0.57 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.45 6 -0.57 7 -0.53 8 -0.47 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 5 8 14 17 19 20 rings 6 25 26 28 29 30 31 rings 6 8 11 13 14 16 18 rings 6 9 19 20 24 25 26 rings 7 2 10 11 12 13 21 22 rings 32 2 2 0 0 0 0 0 1 6