69446872 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 16 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 16 17 18 18 19 19 20 20 20 21 12 14 15 17 21 16 14 16 30 15 31 32 8 9 22 23 10 24 25 11 26 27 12 13 12 28 29 14 15 17 18 19 20 21 33 34 35 36 37 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 2 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 -0.991 -1.3292 3.414 1.8025 0.8514 -1.3224 -5.2766 -4.1816 -5.0748 -2.8192 -3.7341 -2.6348 -1.5711 -0.4974 -1.409 1.9159 3.2896 4.5278 5.4737 4.8201 4.7461 -5.2676 -6.2589 -4.2305 -4.3697 -5.8945 -5.1116 -3.521 -3.8096 1.1145 -1.3768 -1.2019 6.5516 4.4036 4.395 5.899 5.0122 -1.6772 2.9221 1.1816 -1.9604 0.1963 2.9065 -0.2537 0.755 -1.6021 0.1347 -2.2505 -1.235 0.8268 -0.0375 2.2594 -0.7396 -0.1717 -0.7706 0.2822 -2.2159 1.4496 -0.4135 0.1598 1.614 1.1277 -2.2841 -1.4454 -3.076 -2.6718 1.1793 2.3995 3.9124 0.2051 -2.706 -2.6887 -2.4033 2.4964 0.0301 1.0647 0.0211 -0.009 0.0386 -1.2283 0.3558 -0.025 -0.351 0.0088 0.0292 0.01 0.0163 0.0287 0.0075 0.0201 0.0101 -0.0077 -0.0073 -0.0231 0.0104 1.4417 0.1009 0.6539 -1.0396 -0.0987 -1.4368 -0.6593 1.0393 0.0475 -2.106 -1.2831 -0.0184 0.8629 -0.9144 -0.03 0.0173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0423ACD800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.6651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18113615720158762958 10670039 82 18261972790636810828 11045515 52 18040712584768517885 12107183 9 17689152310383729266 12166972 35 17748829639615756940 12236239 1 17894910736927686091 12403259 226 18410288078359691980 12516196 113 18271805774230913227 12788726 201 18335133155575829417 12916754 54 18341334401209180986 13167823 11 18410290298615314362 13533116 47 17676479511218892218 13862211 1 18411415137702060687 14341114 176 18410016507519251374 14347332 77 18336823074851788026 14787075 74 18335137643684940243 15196674 1 18411136939505601130 15961568 22 18260553368222747356 17349148 13 17385729079895645678 17492 89 18340205177177863182 17844677 252 18411707556255012776 1813 80 17385444336216578437 200 152 18412824698544307719 20510252 161 18340769243447514273 20645477 70 18342741785047321982 21029758 11 18340766048450638851 21236236 1 18342176631680413785 21267235 1 18337680801390464291 21652331 79 18409729569185813148 221357 26 18343024376635739014 2297311 6 18343312461150374028 23352939 185 18130510824468603073 23402539 116 18410851079536047591 23557571 272 18341619204379448789 23559900 14 18411978044853125402 283562 15 18408321056172908491 2871803 45 18334572438863236378 3004659 81 18335421258067210034 34934 24 18409162200048998651 350125 39 18411419480198469746 351380 180 18410011039957435226 3545911 37 18410012148327769558 4214541 1 18338798901673204872 5104073 3 18411982451236552714 5283173 99 18187916245346087077 5486654 2 18337676420302217958 59755656 215 18340492145074542726 7495541 125 17846492660583711498 77779 3 18411419505709901626 9709674 26 18339931419956579782 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.45 12.2 2.78 0.71 6.76 1.15 -0.03 -3.53 0.03 -0.82 -0.1 -0.21 0.26 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.726 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 21 11 4 16 20 5 12 15 18 7 22 14 6 9 3 19 17 2 13 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 10 -0.18 11 0.18 12 -0.14 13 -0.09 14 0.1 15 0.72 16 0.71 17 0.05 18 -0.18 19 -0.15 2 -0.57 20 0.18 21 -0.01 3 -0.28 30 0.37 31 0.37 32 0.37 33 0.15 37 0.15 4 -0.57 5 -0.49 6 -0.8 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 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 6 donor 5 1 10 12 13 14 rings 5 3 17 18 19 21 rings 6 7 8 9 10 11 12 rings 21 0 0 0 0 0 0 0 1 7