630467 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 8 8 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 16 6 7 10 8 9 11 12 37 38 8 26 27 9 28 29 30 31 32 33 12 13 17 18 16 14 15 19 16 20 21 34 22 35 23 36 25 39 24 40 24 41 25 42 43 44 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 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 1.3706 4.0022 -0.1243 -2.9976 1.3008 -0.9376 -0.8305 -2.2417 -2.2477 1.2364 -4.3846 1.9003 1.9714 3.443 4.129 3.3929 -5.0642 -5.1716 4.1548 5.5298 -6.454 -6.5614 5.5498 -7.2024 6.2365 -1.1845 -0.3846 -0.8914 -0.2879 -2.0261 -2.8207 -2.2095 -2.7358 -4.5116 -4.7064 3.6423 0.3004 1.8743 6.0887 -6.9534 -7.1449 6.1003 -8.2845 7.3226 -1.996 2.6427 0.2534 0.0082 2.771 0.7583 -0.3814 -0.0289 0.1736 0.3714 -0.1102 1.5415 -0.927 -0.9034 0.306 1.5788 -0.8572 0.5113 -2.1085 0.315 -0.9764 0.3922 -2.0966 -0.3516 -0.8862 1.8126 0.6919 -1.463 -0.223 -1.0718 0.4141 1.2381 -0.3608 -1.3684 1.1097 -3.0658 2.8591 3.6053 1.246 -1.5578 0.8808 -3.0318 -0.4443 -0.8774 -0.0884 0.1266 0.0147 0.0018 0.1325 1.1208 -1.098 1.2556 -1.245 0.0198 -0.0045 0.0742 -0.041 -0.0436 0.0121 0.0746 0.9862 -1.0021 -0.1024 0.0089 0.9792 -1.0088 -0.1053 -0.0181 -0.0497 0.9543 2.0658 -0.9281 -2.0381 1.5185 2.0752 -1.5071 -2.0693 1.7713 -1.7823 -0.1466 0.0222 0.1551 0.0516 1.7487 -1.7836 -0.151 -0.0235 -0.052 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00099EC300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.7005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195528087674169382 10673678 19 17606137297339247268 11045977 3 18187368752726723683 11719270 70 18412822465119758938 11796584 16 16950288412243184842 12166972 35 18060418023328861785 12236239 1 17703790314415219440 12516196 113 18411699872210367240 12616971 3 17989483039479148181 12730499 353 18260548939514865330 12741549 16 17821999905483989700 13140716 1 18267297824413478464 13402501 40 18114183029693965331 13533116 47 18273214214087099056 13685833 64 18408887321545819322 13782708 43 17967529064874497699 14170010 4 18411697699489853760 14294032 229 16557372361606434505 14341114 176 18335704970505500141 14933364 13 18260548922778127301 15183329 4 18040994004126405129 15419008 47 17894344476209127877 15475509 35 16951106414871907776 17492 89 17978791208513495310 17844677 252 18409735045485796253 200 152 18272931600854254097 20028762 73 18059857234060871654 20567600 75 18187362130234981701 20612939 158 18411702105641126124 21033650 10 16515683278717220045 21267235 1 18342462496356320166 21315759 40 17489582390436255775 21623969 137 18412548695477732447 21792961 116 18188202092910630838 22061861 79 18334574642418602295 221357 26 18334572417235542668 2303208 19 17967822665039302523 23081809 10 17704356589338070185 23522609 53 17559417905713621449 23536379 177 18410573977263201585 23559900 14 18260546758003827409 23622692 88 17989205953642587391 29717793 49 17989491805191063364 3004659 81 18259702298365654520 335352 9 18411984668283559318 34797466 226 16515693251451504686 3633792 109 18340200805253680821 4015057 19 18340200908127336849 4073 2 17968382359101844387 4340502 62 18334856147043612467 46194498 28 17894348895624662068 465052 167 18341616997315157638 59755656 215 17749105573958256331 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.81 17.8 2 1 16.59 0.61 0 -5.07 0.43 -3.47 -0.11 1.33 -0.01 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.076 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 4 6 5 11 2 9 8 7 16 17 13 15 12 14 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 0.11 11 0.1 12 0.11 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.9 6 0.37 7 0.37 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 6 10 12 13 14 15 16 rings 6 11 17 18 21 22 24 rings 6 14 15 19 20 23 25 rings 6 3 4 6 7 8 9 rings 25 0 0 0 0 0 0 0 1 3