60348877 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 9 8 8 8 8 7 7 7 7 7 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 4 -1 10 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 25 27 27 28 28 29 30 26 15 20 10 10 11 12 15 13 14 16 17 20 24 24 25 29 13 31 32 14 33 34 35 36 37 38 17 18 19 39 40 22 41 23 42 21 25 27 26 44 26 45 43 28 29 46 30 47 30 48 1 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 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 44 45 46 47 48 9.1483 -0.5387 -1.6946 -7.5019 -5.4956 1.3755 4.0679 -2.0462 -4.2585 -6.2757 2.1517 2.0682 3.1748 3.5891 0.0459 5.3492 -0.6875 6.3841 5.598 -2.4496 -3.8907 7.6676 6.8815 -2.996 -4.7337 7.9163 -4.3958 -6.0953 -5.7548 -6.6037 1.4825 2.6553 1.7405 1.7676 2.657 3.7415 3.8888 4.0245 -0.3389 -0.5684 6.2273 4.811 -2.5811 8.4745 7.0752 -3.7209 -6.7701 -7.668 1.8641 -1.7357 0.6124 2.9069 3.7041 -1.2853 -0.2462 -1.6905 -2.5169 2.7401 -0.8975 -1.2192 0.1889 -1.2807 -1.6796 0.2864 -2.0581 -0.4963 1.6017 -0.3369 -0.0948 0.0363 2.1345 -2.6905 -1.1947 1.3517 1.2094 -0.9665 1.4191 0.3335 -0.557 -1.8029 -2.043 -0.2773 1.106 0.4047 -2.2661 -1.1528 -1.4891 -3.13 -1.5288 2.2416 -3.7107 -0.5735 3.1595 2.0455 -1.8032 0.4604 0.3219 -1.619 0.6927 -0.2121 0.1858 -0.381 -0.1541 0.5032 0.0671 -0.0043 -1.556 0.9078 -1.2316 0.7662 -0.5345 -0.034 0.7289 0.478 -0.426 0.5059 0.2638 0.5982 -0.3058 0.2809 0.055 0.2063 0.2452 -0.1729 0.0166 -0.1921 -2.3534 -1.9164 1.5494 1.3824 -0.925 -2.1456 0.3888 1.7648 1.5935 0.9107 0.7779 -0.8156 0.296 0.9938 -0.6078 0.4097 -0.3375 -0.3732 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398D9CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.6093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.858 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261115196366329322 10280341 67 18340472418342961016 10411042 1 17905890637250432523 10669705 176 18273220781302948190 10693767 8 12103581749493938916 10835480 77 18343303639055666637 10883706 163 18187644665853337365 11135609 201 18268441144718373129 11409948 8 18335154073285568097 11475781 23 18271815592357223924 11991303 11 16702016543455223942 12236239 1 18261672666527322522 125118 31 18335140917062001404 12895837 130 18343300366992116493 13167372 99 18335138713622212322 13248334 5 18049722919017828674 13540713 4 15480681286554216986 13540713 5 15432029000773701682 13673619 4 11025798708306211166 13685833 64 7997973470835886982 13911987 19 16988846072968273567 13914758 101 18408887330589564618 14251764 30 9007048059381804477 14347424 109 18334851707202638338 14394314 77 18334577902389373117 14598715 104 18130496526965527880 14849402 71 17678464280310555588 15238133 3 18114191847588475862 15289351 153 18409158892966099738 15461852 350 17917710257323105750 15604295 49 18199180875628925936 1577012 14 18408600366686828258 16989713 51 17344899931544155895 20511986 3 18113610171419563295 21130935 74 18113615708018277546 21298829 104 18334014982009553804 21774942 28 18341334409831127788 21781051 124 12107785169524848240 22122407 14 18188782767777481008 23424782 7 8934994863944594062 23522609 53 17314529191522867390 23569943 247 9797488086094709276 23576562 1 16987424503001483728 249057 25 17604439625030510183 2838139 119 18342736359764583636 306946 40 17274810395201369656 3103668 31 15768063925775147406 3525247 154 17917143893008555801 3918712 181 18193271898051064365 397830 11 10809633666129761342 4073 2 18040720316142433834 437795 83 17417819417516220401 44249763 50 17631716279221630182 44802255 64 17775569779198543198 5104073 3 17748827405837572579 563151 74 16950287260917350763 5758199 1 17749106716994563530 5937810 71 17703516498078076009 6327066 14 18411416173073561143 6328613 192 18408039615244680272 636775 72 18411136960938765984 636775 8 10665220429256991024 99344 41 18409728457100870738 9980921 7 17968089816738243285 9981440 41 18261684722516717547 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.73 25 3.07 0.96 23.81 1.76 -0.25 20.28 2.02 -5.15 0.1 0.59 -0.3 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1226.797 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 29 65 23 54 37 28 61 72 16 5 43 42 74 14 18 52 15 62 12 30 6 70 49 51 7 2 17 50 73 68 53 59 33 55 47 44 46 41 58 27 25 39 3 10 69 21 71 11 40 48 8 63 32 67 66 34 20 9 45 35 57 38 60 26 31 64 24 19 56 4 13 36 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.19 10 0.91 11 0.3 12 0.3 13 0.37 14 0.37 15 0.57 16 0.1 17 0.36 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.09 22 -0.15 23 -0.15 24 0.45 25 0.18 26 0.19 27 -0.15 28 -0.15 29 0.13 3 -0.57 30 -0.15 4 -0.52 41 0.15 42 0.15 43 0.06 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.66 7 -0.84 8 -0.42 9 -0.63 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 cation 6 16 18 19 22 23 26 rings 6 21 25 27 28 29 30 rings 6 6 7 11 12 13 14 rings 6 8 9 20 21 24 25 rings 30 0 0 0 0 0 0 0 1 1