69784056 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 12 5 12 26 17 18 6 7 8 9 10 13 14 9 22 10 23 24 25 12 15 16 17 27 18 28 19 29 20 30 31 32 21 33 21 34 35 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 -2.3506 -1.6653 6.7447 2.5112 -0.2729 3.9549 1.8912 1.7389 0.4992 0.3469 -4.023 -2.5959 4.5823 4.7209 -4.9893 -4.3957 5.9672 6.0996 -6.3284 -5.7347 -6.701 2.4509 2.1791 0.0293 -0.1806 -2.0152 4.0473 4.2966 -4.7197 -3.686 6.5053 6.7422 -7.0809 -6.0269 -7.7438 1.7815 -0.3971 0.1312 -0.1341 -0.3094 -0.0433 -1.3461 0.9903 -1.4338 0.9027 0.2189 0.6166 1.1558 -1.1551 1.1727 -1.1093 1.1904 -1.0171 0.7985 -1.4837 -0.5296 -2.2398 1.9463 -2.3832 1.8141 -1.3094 2.0517 -2.111 2.2118 -1.8787 2.0994 -1.8522 1.541 -2.5161 -0.8207 0.487 -0.0725 0.0014 -0.0362 -0.0605 -0.0236 -0.3402 0.2555 -0.3523 0.2435 0.0714 0.1922 -0.3434 0.3088 -0.2479 0.2777 -0.3164 0.3066 -0.3609 0.1645 -0.1546 -0.6023 0.5263 -0.5969 0.4866 -0.3505 -0.6389 0.5958 -0.4175 0.5659 -0.5647 0.5655 -0.6101 0.3336 -0.2408 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428D1F800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341602759777945272 10595046 47 18408323263385197808 10835480 77 18337104558819165405 10968037 39 18413107265149405023 11089746 13 14706927367100905191 11315181 36 18343867723740264897 11524674 6 16558749040268883159 11646440 116 17131835382384939202 11719270 70 18271802393812726158 11963148 33 18343294885876499118 12091667 2 17894351077683935713 12107183 9 17615686233138860328 12166972 35 18260551142685947484 12236239 1 18333731316789003906 12516196 113 18201999936535076649 12916748 109 17703795808195284240 13288520 33 18411699898829431953 13533116 47 16950554438317269386 13862211 1 18343019999341410306 14123256 10 18201720656291597425 1420 363 18059859462910663455 14251732 16 18408886269236406434 14251764 18 18409448098171727910 14251764 46 18411135835598525934 14933364 13 18335139795215583684 15183329 4 18260546701615176353 15716309 27 18413388739677995551 15849732 13 18411419527353420364 15927050 60 17481700171517729128 18681886 176 18339918311552303641 19489759 90 17313104142553614293 200 152 18131349705202259473 20281389 69 18260827102908461812 21150785 3 18187937187912122782 21267235 1 18342463637931170026 21521721 280 17489305334569455474 21709351 56 18334287695769718445 220451 1 15502373430613047497 22224240 67 16774071878166286398 23035841 295 18408885135860925563 23402539 116 18334010597211545263 23522609 53 18196965281593051705 23536379 177 18260266339019164392 23559900 14 18338229479478895129 300161 21 17530960268342678395 3004659 81 18261111855593714986 34797466 226 16487259898158924464 350125 39 18412825797945490529 3545911 37 18413388735330066335 397830 11 15553301786988945882 4073 2 17749677393135227682 4325135 7 18412263943414003623 4340502 62 17167580479929902482 4463277 17 18410292518806990060 474229 33 18342459239853315839 5104073 3 17986956254036463058 59755656 215 18342178843024276966 59755656 520 17748821947414316739 67856867 119 18189058745217269077 7495541 125 18131067172920029584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.34 18.92 1.57 0.67 2.68 0.03 -0.01 0.33 -0.58 0.16 0.01 0 0 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 916.443 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 -0.15 11 0.09 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.16 18 0.16 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 5 0.12 7 -0.15 8 -0.15 9 -0.15 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 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 11 15 16 19 20 21 rings 6 3 6 13 14 17 18 rings 6 4 5 7 8 9 10 rings 21 0 0 0 0 0 0 0 1 4