56642854 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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 15 16 16 16 18 18 18 17 17 17 6 9 14 12 21 14 15 9 10 14 11 13 16 12 19 17 15 20 18 22 23 24 25 26 27 1 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 8 10 14 9 11 4 2 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 -4.6547 -3.9958 -3.999 -0.7042 0.7508 -2.0742 2.9346 1.1592 -0.1642 2.1768 -1.2091 -2.3593 3.4726 1.5799 3.7994 1.774 -3.7469 5.2603 -1.2274 4.2731 -2.7543 1.2052 2.6537 1.2063 5.479 5.9053 5.479 0.6242 -1.1439 -1.1474 1.7326 -2.1411 1.4726 -1.4841 0.2122 0.4456 1.2537 -0.5435 0.1366 0.9176 -1.2352 -0.5227 2.7027 -0.3812 -0.8983 -1.6157 1.6467 2.2187 2.9596 3.3583 2.962 -1.4935 -0.016 -1.4963 0.0004 -1.0913 1.0885 0.0012 -0.0024 0.0025 0.0013 -0.0006 0.0003 -0.0008 0.0006 0.0013 0 -0.0008 0.0008 -0.0026 0.0001 0.0014 -0.0005 -0.0002 -0.0022 -0.9022 -0.004 0.8971 0.8929 0 -0.8883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D2600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.02.08 61.3633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338516447396705316 11471102 20 18410289233262549196 11615757 297 18202569487931937473 11680986 33 18191590959218846672 11806522 49 18410572881724690286 12032990 46 18408045121318913520 12236239 1 17847062207654306855 13140716 1 18267022945546847834 13288520 33 18340208497134043078 13690532 89 18410292497859570290 13862211 1 18410568471110262506 14115302 16 17822021925321749638 14251717 144 18411134757625135702 14252887 29 17917717860047903614 15196674 1 18410574015226784708 15536298 74 18343581871643285616 16945 1 18338797917978150432 17802600 8 18409444778441719420 17862501 102 18412821374424178618 18186145 218 17530676637091950969 18522853 276 18342174445241217432 19050596 39 18413111658320778113 200 152 18273490170062294181 20028762 73 18129937991796193686 20645477 70 18413666903256013911 21267235 1 18411708668393261502 21501925 9 18410568479478235432 21709351 56 18409722963320540085 221490 88 18263650713261476970 22854114 111 18411417349388405716 23402539 116 18342450426749008798 23402655 69 18411416172572661069 23463225 33 18411138043238174396 23559900 14 18335978748573827328 26918003 58 18261111868067166835 2748010 2 18267861675597946732 2871803 45 18334008372017695630 3286 77 18335137605209641252 335352 9 18410575054867411581 4214541 1 18410856534534987809 5104073 3 18410856563935050161 602551 16 15194711462799494431 69090 78 18343579672504154494 7364860 26 18341893056338309216 8809292 202 18187089489436618067 9709674 26 18410580586759375887 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.02.08 326.91 8.83 2.07 0.67 2.57 0.75 0 -2.57 0 -0.99 0 0.33 -0.1 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 709.651 Shape Volume 7 1.8.1 OEShape openeye.com 2012.02.08 180.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.34 10 -0.14 11 -0.15 12 -0.04 13 -0.14 14 0.77 15 0.37 16 0.14 17 1.16 18 0.06 19 0.15 2 -0.34 20 0.15 21 0.4 3 -0.34 4 -0.06 5 -0.57 6 -0.52 7 -0.66 8 0.01 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 5 acceptor 1 7 acceptor 1 7 donor 5 4 6 9 11 12 rings 6 7 8 10 13 14 15 rings 18 0 0 0 1 1 0 0 1 22