69919565 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 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 1 1 1 2 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 3 6 14 3 4 7 9 5 8 6 22 23 16 24 12 25 17 26 12 15 18 13 15 20 27 19 21 29 30 31 28 17 32 33 19 34 35 36 37 38 39 40 41 1 2 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 8 4 25 12 10 27 3 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 -3.9601 -2.4086 -3.7304 -1.3839 -1.6753 -2.9891 -2.1725 0.014 -4.7829 2.449 4.7956 1.0358 5.124 -5.3155 3.4579 -3.2287 -4.5295 2.7776 4.1151 5.8588 6.5488 -0.9053 -3.2597 -1.1749 0.1827 -5.8123 0.8345 3.2023 -5.6887 -5.9441 -5.3142 -3.0363 -5.3467 2.0262 4.3538 6.5156 6.454 5.4345 7.0335 7.0984 6.6328 1.366 -0.435 0.0485 0.4794 1.8305 2.2495 -1.809 0.083 -0.8292 0.1746 0.6316 0.5616 -0.5581 1.9183 0.9979 -2.6797 -2.1909 -1.0151 -1.3814 1.5289 -0.9716 2.564 3.293 -2.2335 -0.6409 -0.5011 1.2994 1.9267 1.7159 1.4606 3.0008 -3.7414 -2.8733 -1.6974 -2.3139 1.8785 1.0075 2.4178 -1.1 -0.2274 -1.9262 0.1038 0.0677 -0.0527 0.3465 0.4991 0.3705 -0.0961 0.491 -0.3303 -0.0942 -0.4439 -0.2517 0.206 -0.0116 -0.5941 -0.373 -0.4896 0.5557 0.7056 -0.9871 0.3782 0.7217 0.4834 -0.0169 1.2833 -0.4311 -1.0258 -1.0999 -1.0195 0.7576 0.1441 -0.4987 -0.7054 0.9418 1.2102 -0.184 -1.7437 -1.4668 -0.595 0.9637 0.9093 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042AE34D00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.8762 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17203324477245182921 10411042 1 18124592240246639279 10595046 47 18335984250758943924 10616163 171 18413108363854586871 10912923 1 18333731312757930408 11045515 52 18113332042143781685 11315181 36 18335420183776506440 11524674 6 16487258794114862559 11796584 16 18272089370874326590 12107183 9 17832139420919699970 12236239 1 18260548926682528948 12616971 3 17894631440026720288 12821665 9 18191312786929951684 13167823 11 18408039615529750530 13288520 33 18342738533440015375 13583140 156 17489295374566766738 13631057 29 18339642376994032587 14528608 73 18334300903026307412 15042514 8 18410858781113892859 15183329 4 18187640284642894174 15196674 1 18409730664328821962 15250474 111 18335690642363336338 15788980 27 18334861610653105834 17834072 33 18407761447878103476 17844677 252 18342744048046479640 17857418 61 18335697239569551274 18681886 176 18341609339836549986 18927931 339 18342462560285016079 19489759 90 17988921137281637849 200 152 18335701680085596314 20511986 3 18261098682565131652 21033648 29 15841260459477822506 21065198 48 18407759244538781662 21236236 1 18413670219076118087 21267235 1 18410016571991538939 21709351 56 18113615677667662604 220451 1 18410302401895996792 2297311 6 18059585723054027917 23081809 10 18113058246979383324 23402539 116 18411696578171021829 23557571 272 18130796675969391557 23559900 14 18272079530608470672 29717793 49 18341334405883995598 300161 21 18335416859609118800 3004659 81 18335701620694753378 335352 9 18341609352979927823 34797466 226 17702958044912877116 3545911 37 18340487772850231704 4073 2 17968101962631319514 4214541 1 18410855451538370120 474 4 17531253915293869604 497634 4 18335139808105864789 5104073 3 18342176695524467448 542803 24 17894914027268221720 559249 180 18409726231759178675 573450 72 18409724049846947898 6327066 14 18044931269746836445 67856867 119 18336545023259502332 6823239 73 18059281150112640816 7062679 117 18411703222406183894 7495541 125 17917709145548743248 9709674 26 18342745087117504335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.19 15.17 2.45 0.8 13.99 0.34 0.03 0.49 1.46 -3.15 0.11 0.43 -0.03 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 935.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 4 3 8 6 7 2 1 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.21 10 0.03 11 -0.14 12 -0.18 13 -0.14 14 0.49 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 0.14 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.36 32 0.15 33 0.15 34 0.15 35 0.15 4 0.03 5 -0.15 6 0.21 7 -0.15 8 -0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 6 1 2 3 4 5 6 rings 6 10 11 13 15 18 19 rings 6 2 3 7 9 16 17 rings 21 0 0 0 1 0 1 0 1 1