5352020 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 19 20 21 21 22 23 23 24 25 25 26 28 28 29 29 30 30 31 31 33 33 33 34 34 34 15 16 16 18 12 43 13 44 14 45 19 22 20 24 51 26 33 27 34 32 58 13 14 35 15 36 16 37 17 38 39 40 41 42 19 20 23 21 22 24 25 28 29 26 27 46 27 30 47 31 48 32 49 32 50 52 53 54 55 56 57 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 3 13 14 35 3 1 13 4 12 15 36 3 1 14 5 12 16 37 3 1 15 1 13 17 38 3 1 16 1 2 14 39 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 1.7987 1.5298 4.1212 4.3733 4.1744 -1.2329 -0.7122 -3.2716 -5.7052 -5.9164 4.1076 4.3654 3.8443 3.679 2.3089 2.1578 1.7685 0.265 0.0211 -0.8724 -2.2026 -2.3131 1.0914 -3.3391 -3.5634 -4.5884 -4.7006 1.4566 1.7403 2.4701 2.7537 3.1187 -6.0737 -6.654 5.4486 4.2046 3.914 1.9181 1.8008 0.6753 2.164 2.0012 4.4782 4.2427 3.923 -3.6518 0.9601 1.4637 2.7452 3.2544 -2.3567 -5.2797 -6.9766 -6.2916 -6.1013 -7.6011 -6.8691 4.2286 2.2828 0.4513 1.473 3.6708 0.859 -1.8297 2.0941 2.4985 1.4061 -1.2736 -5.1641 1.7849 3.1999 0.7427 3.235 0.9297 4.6027 -0.0337 -1.3174 0.9151 0.3622 -0.9876 -2.3257 1.1737 -1.5353 0.6235 -0.7283 -3.0688 -2.5372 -4.0226 -3.4911 -4.2338 2.0612 -1.8173 1.7598 3.8738 -0.2661 2.9931 0.3594 4.6102 5.3942 4.8379 0.584 4.6334 1.7349 -2.5881 -2.9154 -1.9721 -4.5944 -3.6517 2.7637 2.7384 2.6483 1.3286 -2.6406 -2.205 -1.0432 -5.5819 -0.734 0.7491 1.8714 -1.0074 -1.7242 -0.118 0.8495 0.6211 0.0523 -0.5949 -0.2034 0.5018 0.2305 -0.3915 0.2048 -0.437 -0.1992 0.4955 0.1747 0.5632 0.2654 -0.0614 0.0757 0.3061 -0.3506 0.0169 -0.3108 1.1985 -1.1411 1.1046 -1.235 -0.1122 -1.1588 0.498 0.3322 1.0179 -0.0343 1.2007 -1.3043 -0.1229 0.4441 -1.2432 2.0378 -1.0396 -2.0632 -0.6071 2.1536 -2.0276 1.9868 -2.1858 0.7991 -1.489 -0.9694 -1.9423 0.9616 0.113 1.2413 0.6666 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051AA5400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.4238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.44 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410292485591840363 10411042 1 17978229361749276282 10675989 125 18342463655481181656 1100329 8 17835525920896666497 11578080 2 17605546656997867447 11963148 33 18267858579249578863 13009979 54 17843969148064341955 131258 43 17272867403141056414 13140716 1 17909261730846022379 133893 2 18198645270982393066 13540713 5 18202286862705864313 13590594 115 17905618704766712002 138480 1 18266742381308763026 140371 6 17768251215640924891 14790565 3 18122625217516289617 15082195 135 18267844186997831693 15439362 3 18409166597789288316 15775530 1 17897472624869947203 15927050 60 18268712890930350871 16728300 4 17607768835250534200 17492 89 18411418380798261411 18681886 176 18340481296319618360 19319366 153 18198899399944735807 20028762 73 18269833267360609380 20567600 347 18335984267738794962 21033648 144 17824528897642845309 21033648 29 17982165931304541152 21133410 230 17466267349301723146 21133665 82 18266462191413679332 2132832 1 17913767219889907041 22149856 69 18268730462258023411 22311459 1 18195244641217292409 23366157 5 18335421227422242354 23559900 14 18266733593969452795 244849 19 17895778230754978275 24771750 20 18263659484096522366 3298306 158 18340206387766998069 3411729 13 18409442600577107738 4017518 198 18201721817193693502 4058900 60 18261684782450398156 4066623 53 17900252009860397453 4280585 95 17978505339104466674 5104073 3 18340772542736941051 5109719 28 18194411206686406723 5265222 85 18120945168250295900 59755656 215 18411140246772792174 67856867 119 18411694353372947435 9981440 41 18265050425780969427 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.14 12.29 6.32 1.1 19.12 2.52 -0.03 -1.97 -1.55 -10.28 -0.26 -0.78 0.11 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1387.735 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 12 17 36 38 10 39 20 13 33 25 16 24 9 22 27 35 34 23 5 2 3 6 14 29 11 15 8 4 28 37 32 30 31 21 18 7 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 -0.36 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 18 0.09 19 0.05 2 -0.36 20 0.47 21 0.09 22 0.08 23 0.03 24 0.08 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.28 34 0.28 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 58 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 21 22 24 25 26 27 rings 6 23 28 29 30 31 32 rings 6 6 18 19 20 21 22 rings 34 5 0 5 0 0 0 0 1 21