70398809 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 11 11 12 13 13 13 8 12 6 22 12 5 6 7 11 14 15 9 10 16 9 10 17 18 19 20 21 13 23 24 25 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 -2.2323 2.0407 -2.4873 1.8704 3.3443 1.2825 1.0795 -0.8872 -0.0964 -0.2991 3.7731 -2.9614 -4.4268 3.875 3.6685 1.5222 -0.5616 -0.9094 3.2771 4.8544 3.5329 1.4625 -4.762 -4.9848 -4.6153 0.0107 2.0346 -0.052 -0.3546 -0.5053 0.9098 -1.496 -0.1089 1.0325 -1.3733 -0.2847 0.0264 0.1607 0.1967 -1.5042 -2.4881 2.0148 -2.2665 -0.9953 -0.4249 0.7259 2.8149 -0.6849 0.1593 1.1045 0.7625 0.1635 -1.5635 0.2506 0.0669 0.2906 0.3826 0.5952 0.4629 0.5552 -1.3809 -0.4379 -0.1476 0.722 0.385 0.3511 0.4956 0.6574 -2.0508 -1.4781 -1.7264 0.2144 0.458 -1.0883 0.3699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432335900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.6321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18113617859052476431 11206711 2 18336831875118276468 11401426 45 18341886381731803802 11471102 20 18408881824092980641 11769659 78 16056879087794523382 12138202 97 17603311465802019131 12932764 1 17749096812277466523 13380536 243 18186524310721983662 13380536 305 18408884066113395000 14350558 41 15913054205074103844 14911166 2 18410018732185742654 14943859 89 16225769622586210800 14993402 34 18272375256565912686 15279308 100 18260268589808887172 15775835 57 18186239528393842039 16945 1 18410295796130807298 18186145 218 18410848880528505661 19422 9 17846214509990692007 201361 129 13840535229791320988 20645476 183 17459202909688489322 20645477 70 18202280325217039567 20671657 53 18343023255274994640 21119208 17 17847059965438661903 21293036 1 18335143085371496446 22485316 2 14692562217556047479 22713019 99 18131359583268682094 23402539 116 18200033928846784886 23402655 69 18336538318867852773 25 1 18260265218180503563 2748010 2 18121789584368271570 3060560 45 18341888576149226222 4990 188 18343306967776653519 528886 8 18410569582978966571 81228 2 16170561718085412243 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 249.93 6.52 1.37 1.04 3.06 0.23 0.38 0.08 2.34 -0.78 -0.27 -0.06 -0.04 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 514.865 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 143.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 20 16 23 25 12 24 10 7 17 21 8 26 22 19 3 5 9 11 18 14 6 4 13 15 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.23 10 -0.15 12 0.66 13 0.06 16 0.15 17 0.15 18 0.15 2 -0.53 22 0.45 3 -0.57 4 -0.14 5 0.14 6 0.08 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 11 hydrophobe 1 2 donor 1 3 acceptor 6 4 6 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 3