695465 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 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 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 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 13 14 6 7 10 8 9 11 10 13 14 8 26 27 9 28 29 30 31 32 33 34 35 12 36 37 17 18 15 16 16 19 20 23 38 24 39 21 40 22 41 22 42 43 25 44 25 45 46 2 2 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 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 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 36 37 38 39 40 41 42 43 44 45 46 -2.5767 -2.7277 -0.171 2.6757 -2.3601 0.7982 0.4033 2.1009 1.7064 -1.4126 3.9163 4.5643 -2.8416 -2.9149 -3.784 -3.8284 4.2377 5.4796 -4.5408 -4.6319 -5.3632 -5.4081 4.8385 6.0802 5.7597 0.3827 1.0135 0.5935 -0.2753 2.8081 1.9099 1.4903 2.0665 -1.8464 -1.2557 3.7469 4.6262 3.5335 5.7351 -4.506 -4.6665 -5.9774 -6.0564 4.5915 6.7972 6.2279 1.3364 0.1463 1.8328 1.348 1.0663 2.9139 0.5424 2.6385 0.2664 2.0957 1.0851 -0.1997 0.797 0.2094 -0.3119 -0.6673 -1.3865 -0.1791 -0.9617 -1.6914 -2.0025 -2.364 -2.5767 -1.3692 -2.5681 3.8622 3.0386 0.5186 -0.2869 3.4457 2.6645 0.1295 -0.6844 3.0406 2.1606 1.0557 1.9068 -1.4077 0.7485 -0.6847 -1.9697 -2.5428 -3.1778 -3.5096 -1.3627 -3.4946 1.8784 -2.5968 -0.034 0.1089 -0.4543 -0.2507 -0.4344 0.5083 0.3235 -0.7587 0.8354 0.3923 0.8202 -1.396 0.6764 -0.6637 1.0335 -0.6508 1.6296 -1.1212 1.189 -0.1731 0.6233 -1.0611 -0.424 0.1113 -1.3206 -1.5164 -0.2049 0.282 1.5898 1.3917 -0.0792 -0.411 -1.8419 1.9211 0.67 1.8605 -1.1553 2.6766 -2.1679 1.9048 -0.488 1.1214 -1.8768 -0.743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A9CA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4076 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 14620521154694352308 10928967 22 18342730789698942366 117089 54 18055080861403709462 11763715 3 18191890967338941532 11991303 11 17680423351901042341 12107183 9 18270696277005212969 12403259 118 12391217340618748480 12422481 6 17346322561607497566 12596602 18 17632579378996418714 12633257 1 15769773602111020265 13009979 54 18060146426993326616 13103583 49 18059307465034501512 13533116 47 18270682107242964625 13690498 29 18114181895532280420 13914758 101 18059850641865664549 13955234 65 18055066825075727872 14251764 30 18412548682835248110 14767858 380 18187380843829561764 14848178 96 8502653718810885150 14950920 106 16845569850560388275 14951699 99 13038606506263181354 15475509 35 17768247174282519203 15537594 2 18272367611840507438 16067690 210 12967131566845595710 16991981 162 16010419155116856820 16993427 108 14402891558988160557 17349148 13 17989491822719163458 1768 210 8141792846933596491 17780758 139 17846498080399993816 17870717 6 17095237034506826635 1813 80 18342468036352780244 193927 3 18335137609203953888 19784866 34 9439406826144187300 19841028 212 18198332048035516463 20028762 73 18059293270136524463 21401589 2 11455890282555252391 21774942 28 13046208482375957086 22950370 63 18411986819571661272 235170 7 16371008452017654270 23522609 53 18123506892751332768 23559900 14 16733542853164205405 2748736 6 9079114432312422974 2916195 48 10375872978548893653 3089732 80 18334296487172647282 312425 54 17989490727149075851 312425 83 14419238934228418234 314194 84 18410578426474773904 329604 57 18186803561090504470 34797466 226 16371015164587340636 3610482 184 15285920174292287239 3737641 26 17986681359677890086 376196 1 9079112267923400732 437795 163 17977390431206643902 44062 13 18263357010460432453 444735 86 18113892724470651778 46194498 28 17458907166687769820 465052 167 18272655641095736046 474113 269 17917142932006369871 5104073 3 18060415790362320072 53917941 68 7997679879276750152 543368 44 11169909507378917467 56633871 153 18271526506841610399 59755656 520 18046336445459512557 6431902 208 18409444748619898706 6669772 16 17901682784480354716 7918774 8 18411422787133578750 7970288 3 18411699928082449927 86090 222 17968374670778049754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.81 15.5 3.09 1.51 7.73 0.24 -0.27 -14.55 0.09 1.42 0.17 -1.56 -0.14 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1066.255 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 12 16 9 18 13 15 8 4 5 7 21 14 20 6 19 17 10 3 22 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.57 10 0.57 11 0.41 12 -0.14 13 0.54 14 0.54 15 0.09 16 0.09 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 -0.81 38 0.15 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.42 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 5 5 13 14 15 16 rings 6 12 17 18 23 24 25 rings 6 15 16 19 20 21 22 rings 6 3 4 6 7 8 9 rings 25 0 0 0 0 0 0 0 1 1