62443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 5 7 6 8 9 11 10 12 7 9 17 8 10 18 19 20 21 22 23 24 25 26 13 15 14 16 14 27 28 16 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 5 1 7 9 17 3 1 6 2 8 10 18 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5.9684 -5.9684 2.7268 -2.7266 4.7826 -4.7825 5.712 -5.7119 3.5291 -3.5291 1.3799 -1.3801 0.5143 -0.8658 0.8656 -0.5144 4.711 -4.7109 5.4366 6.3299 -5.4364 -6.3295 3.0152 3.7809 -3.0152 -3.781 0.9099 -1.5038 1.5037 -0.91 -0.5843 0.5843 0.4007 -0.4007 0.0584 -0.0583 0.737 -0.7371 -0.5933 0.5935 0.2028 -0.2028 1.2965 1.0937 -1.0937 -1.2966 0.405 -0.4047 0.8357 1.5396 -0.8359 -1.5396 -1.0546 -1.3687 1.0549 1.3688 2.3085 1.9719 -1.9719 -2.3087 0.3855 0.3854 -0.3488 -0.3488 0.8304 0.8304 -0.1076 -0.1074 0.2864 0.2863 -0.3486 -0.3487 -0.3487 -0.3486 -0.3486 -0.3487 1.8504 1.8504 -1.1494 0.2743 -1.1494 0.2745 1.1391 -0.447 1.139 -0.4473 -0.3545 -0.3758 -0.3757 -0.3545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F3EB00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.2576 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 16773797000327595752 106641 1 18338517542164759026 11287383 113 15213305248418717380 11401426 45 18344145895375278895 11796584 16 16008750208319404795 12236239 1 18410573993741385784 12714333 28 13039185905244545802 13288520 33 14201398279111773943 13533116 47 17458900454007197162 13760787 5 18114459058414346060 13862211 1 18407757049478352943 1420 363 17458346329625895562 14251718 22 11169911684320467267 14251752 14 10447661162062638123 14251764 46 17275103929338080694 14350574 20 7997963570872797211 15048467 5 17132114640989687138 17834076 25 15339119039316421384 187816 3 8935000377796060388 200 152 12829205572602474735 20281389 69 17775565329880962152 20645477 56 16630525133322581133 20645477 70 11675143849454323992 20735858 18 18343865524184324123 21267235 1 18334295324085329218 21637258 2 15647046101164780939 22224240 67 18272364291271942731 23402539 116 17489581281854710165 23402655 69 9295020033543301163 23559900 14 7925614593405861734 25147074 1 18194401323296752351 26918003 58 17603589633980439513 2916195 48 17060334128366823859 29717793 49 8214148477979905928 42630746 31 18131636651725128206 42788 4 18411136939405134000 4340502 62 15338841975440072548 4463277 17 18334012795902757748 465052 167 17748832920854765114 474229 33 18411700984828650815 59755656 520 14189570827831321124 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.8 14.27 1.15 0.77 0 0 -0.06 0 -3.51 0 0.12 0 0 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 635.148 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 175.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 18 23 1 2 53 27 40 49 17 7 19 52 54 4 21 13 5 48 25 6 33 31 46 11 15 50 28 12 30 20 38 42 41 14 47 16 37 24 10 55 29 8 32 51 9 34 44 43 22 45 35 26 39 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 26 1 -0.3 10 0.38 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 0.1 19 0.1 2 -0.3 20 0.1 21 0.1 22 0.1 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.36 5 -0.05 6 -0.05 7 -0.05 8 -0.05 9 0.38 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 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 11 12 13 14 15 16 rings 16 2 0 2 0 0 0 0 1 1