60442685 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 16 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 14 14 15 15 16 16 18 19 20 21 21 22 22 23 24 25 25 25 26 26 26 13 18 11 25 17 24 13 17 33 9 13 14 24 37 9 11 12 18 15 16 17 21 22 27 19 20 19 28 20 29 30 31 32 23 34 23 35 36 26 38 39 40 41 42 43 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 1.4189 3.785 -0.2556 -7.1633 -0.2599 2.0973 -6.5197 4.5514 3.2562 -2.3382 4.779 5.5873 1.067 -5.1256 -3.0796 -2.9906 -0.853 3.09 -4.4733 -4.3843 6.0426 6.8509 7.0785 -7.4249 4.1189 -8.855 5.4473 -2.6119 -2.431 3.8251 -4.979 -4.8796 -0.8674 6.2974 7.6567 8.0627 -6.9195 3.2128 4.402 4.8753 -9.5331 -9.035 -9.053 2.7294 -1.6723 -1.4499 1.6073 0.7905 0.3696 -0.6328 0.5298 1.1001 -0.492 -0.8355 1.3615 1.1274 -0.586 0.6756 -1.7069 -0.4418 2.3988 0.6287 -1.7539 -1.3693 0.8278 -0.5376 0.425 -3.0506 -0.0427 2.4266 1.6351 -2.6269 3.1594 1.5715 -2.7072 1.5418 -2.4175 1.4742 -0.9521 -1.5554 -3.5662 -3.5018 -3.2049 0.8007 -0.4643 -0.8024 -0.8077 -0.5061 0.4693 0.334 -0.2643 0.0006 -0.0214 0.0803 -0.1755 0.073 -0.0915 0.5055 -0.303 0.0112 0.253 -0.1378 0.1071 -0.6091 0.2221 -0.1687 0.162 0.759 0.5872 0.1373 -0.651 0.0344 0.6707 0.4528 -0.2851 -0.8328 0.3771 -0.3353 -0.5777 0.0522 1.0946 0.786 -0.1805 -0.9864 0.3061 -1.4282 0.191 -0.9585 0.7958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039A483D00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.9492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18115605845702203456 11135609 127 18198899395687159200 11719270 70 18060703887767306726 12107183 9 18409449193736684461 12236239 1 18342175600655796795 12516196 113 18342455954825722680 12596602 18 17274824688198285290 13402501 40 18334856126312574386 13533116 47 18059856143054073970 1361 2 18412263917792802046 13685833 64 18260830397264162440 13914758 101 18410857642626014025 14117953 113 18413395324184939206 14123256 10 10303815384347571833 14170010 4 18409449189241224596 14251764 18 18411982472558355565 14251764 46 13326854439728995376 14347424 109 18412541037972958968 14856354 85 14779552288465814835 15183329 4 18410581681738133325 15461852 350 16988840622839268197 1577012 14 18337113491976601205 16120349 18 18343014527664351824 17857418 61 18413107290165042670 1813 80 17530686498621816828 18335252 114 18408877444054975405 20157964 124 18343304764468941014 20511986 3 17917982906252656014 20554085 129 14692569901236930799 21095086 128 13334732431999763409 21267235 1 18260551121237010236 21298829 104 18343023280796722857 21315763 28 18336828689069817453 21774942 28 17202776891139489721 21859007 373 18042396951015091573 22224240 67 12535627176267745380 23559900 14 18339636875161954249 249057 3 18408603682396059047 3004659 81 18040999553540681972 3103668 31 17823127930745750317 335352 9 18335140911970241501 4073 2 18114748251542759330 59755656 215 17822289059639912227 59755656 520 17240479247913622531 6299153 45 18341057303073495505 67856867 119 18270398437469627360 99344 41 18341893000482713455 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.37 23.16 2.47 0.74 26.74 0.2 -0.02 1.3 3.63 -2.7 -0.64 -0.48 -0.07 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.113 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 7 22 32 21 23 2 16 37 19 29 9 13 27 15 36 10 20 35 14 8 28 1 34 24 5 12 17 33 26 11 30 18 25 4 31 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 0.09 11 0.08 12 -0.15 13 0.44 14 0.12 15 -0.15 16 -0.15 17 0.54 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.57 25 0.28 26 0.06 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 5 -0.49 6 -0.57 7 -0.55 8 0.05 9 0.17 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 9 13 18 rings 6 10 14 15 16 19 20 rings 6 8 11 12 21 22 23 rings 26 0 0 0 0 0 0 0 1 25