69345631 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 9 9 9 8 8 7 7 7 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 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 12 12 14 14 15 15 16 16 16 17 18 19 20 21 23 23 24 24 25 25 26 19 20 22 11 13 11 12 28 18 21 13 36 37 10 11 13 27 14 15 17 21 20 29 19 30 17 18 23 31 24 22 22 32 25 33 26 34 26 35 38 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 9 10 11 13 27 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 4.0021 4.3391 4.9623 0.238 2.4571 -0.6229 -3.698 3.1831 1.6906 2.5715 0.3671 -1.9357 2.4677 3.0613 2.8893 -4.1095 -2.7916 -4.5266 3.697 3.869 -2.4341 4.1867 -5.0009 -5.8357 -6.3047 -6.7221 1.4328 -0.3553 2.8234 2.5151 -2.4371 -1.8665 -4.6843 -6.1873 -6.9907 3.1924 3.7391 -7.7377 -2.8252 -0.9401 -2.9257 2.0672 3.412 0.6248 0.842 3.0001 1.3854 0.2251 1.4123 0.4109 2.6968 0.1738 -0.7879 -0.6071 -0.4085 0.0462 -1.8524 -0.8905 1.0077 -1.9036 -1.4306 -0.1517 -1.6106 -0.9703 1.2578 0.1352 0.9517 -0.7623 -0.8977 1.6655 -1.9368 0.3387 -2.2475 2.3966 3.847 -1.1053 -1.7315 2.5999 0.8266 1.0078 0.3005 -0.6382 1.3657 -1.8369 -0.7962 -0.359 -0.0226 -0.2267 -0.6995 0.9461 -1.2634 -0.5152 -0.9485 0.6633 -0.8631 1.3467 0.9134 0.4421 -1.2236 1.0935 -0.7706 0.3895 -1.8578 -1.4894 1.6662 -2.2832 -1.854 1.556 -2.1329 1.9994 -1.3206 -2.6529 -1.8917 0.7503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422215F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.5074 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.709 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 16845301471096984195 10554248 39 18341608231730064293 10670039 82 12973871577571167751 11720765 8 13046210638612777538 12107183 9 17984720930440102473 12616971 3 18412826902500658663 12892183 10 17203038604337908304 13533116 47 18410296956056761625 13782708 43 17894632587232005331 13914758 101 18412258408219251053 13955234 65 18265051508308309048 14211702 104 18337674252014257187 14251740 57 17988929937865111846 14848178 5 18341887489970795431 14863182 85 18060136566106597966 14910302 57 16588301735343562955 15183329 4 14779545647892818359 15188451 53 18059283297728227999 15210252 30 9583226262978308254 15250474 111 17987226927819569647 16992610 120 17984418818874418528 17349148 13 18341338842353285391 17844677 252 17894908542990838517 17857418 61 18273212028323155119 1813 80 18337112259336570916 18222031 100 18339928125589485134 18681886 176 16700911559638873764 1979834 28 17489873708703205103 20028762 73 18343863307860685983 20369508 70 17894625955200554632 20567600 234 13758065321237278043 20645477 70 18259986006583044661 21049683 118 17622146289687706544 21344244 78 18201711864457224240 21421861 104 18343584066324334960 21756936 100 14905608062543406242 21792934 111 17703514316756136203 22061861 79 17676201399422840303 23081809 10 18201163247932612885 23559900 14 16557930990711965949 3004659 81 18413112779291509189 312423 11 18335994107503803005 3472631 163 10881691204032245475 34797466 226 13695876922064003299 3886686 26 16839124273270605819 44062 13 18189332360466975573 5104073 3 17917158294766030435 513532 50 13479132415367783750 5281201 14 17822006532217210869 6025842 7 18189619504615946148 6669772 16 17459184243443649168 7970288 3 18263925436645336394 960060 61 16587747529326397159 9841814 1 18259982665594308512 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.56 14.91 3.01 1.61 18.63 0.86 -0.3 -9.57 -1.58 -5.51 0.73 -1.27 -0.25 -1.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1073.351 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 14 28 48 46 41 3 17 47 29 42 10 21 12 2 31 40 20 6 45 19 33 49 13 11 4 16 27 7 8 38 35 22 36 18 37 9 23 39 43 30 34 15 32 44 25 26 24 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 -0.14 11 0.57 12 0.12 13 0.57 14 -0.15 15 -0.15 17 -0.15 18 0.31 19 0.19 2 -0.19 20 0.19 21 0.16 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 28 0.37 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 38 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.62 8 -0.8 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 anion 6 10 14 15 19 20 22 rings 6 16 18 23 24 25 26 rings 6 7 12 16 17 18 21 rings 26 1 1 0 0 0 0 0 1 8