2725 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 17 7 7 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 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 19 17 6 12 13 8 18 5 7 8 20 6 21 22 23 24 9 10 11 14 25 15 26 16 27 28 29 30 31 32 33 17 34 17 35 19 36 19 37 38 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 4 5 7 8 20 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 5.7083 -2.8264 -0.6102 -0.2901 -0.8534 -2.3831 1.2348 -0.8856 1.8728 1.9221 -1.6388 -2.306 -4.2878 3.2668 3.3161 -2.1678 3.9885 -1.1411 -1.919 -0.5656 -0.618 -0.3791 -2.7205 -2.8189 1.3193 1.443 -1.8273 -1.2257 -2.5399 -2.7392 -4.6794 -4.6202 -4.7441 3.7773 3.8659 -2.773 -0.9176 -2.3212 0.2573 1.986 -1.6817 0.447 1.3785 1.4734 0.3991 -0.9551 0.1734 0.5834 -1.3543 3.3354 1.9849 0.1298 0.5399 -2.6392 0.313 -2.9249 -3.4459 0.92 0.9713 2.3662 2.1211 0.4851 0.0291 0.7416 -0.7187 3.3401 4.0165 3.7614 0.9699 2.3212 2.6325 -0.0483 0.6795 -3.0113 -3.5136 -4.4507 -0.1519 -0.2817 1.0496 -0.0598 1.0454 1.0104 -0.0837 -0.04 -1.2841 1.0964 -1.1136 -0.506 -0.3618 -1.3055 1.0749 -1.0645 -0.126 1.0617 0.0403 -1.0138 2.0373 1.0125 1.8305 1.2001 -2.207 2.0545 -1.9708 -0.678 0.3205 -1.4193 -0.2303 -1.3503 0.3956 -2.2484 2.0023 -1.8858 1.9453 0.0999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AA500000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 52.7374 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 16198443572181928243 11582403 64 16118731010329237192 12138202 97 18272934894972902740 121448 382 18271241621544477485 12346177 29 18341614832493092366 12363563 72 17980481488017379886 12500047 106 18411418380576078656 12532896 13 18339643339192904679 12714826 92 18058188274214429014 12730499 353 17979364054129589105 12788726 201 18117293651125811351 13052359 8 18408885144377175923 13149001 5 18130215043008966433 13681431 1 17403455668430672739 13899415 180 17695605730526880439 14178000 22 18336824174036192868 14178342 30 18334568075614216370 15885798 251 18051419757896324347 15906896 17 18187656811888136891 16752209 62 18336256933631976091 16945 1 18337953492953111911 17357779 13 17844232141875502687 17539 30 18269829977405241231 1813 80 17766296635695362055 20197701 30 18264487278496207965 20361792 2 17838907279655166726 20567600 347 18265337192827099625 20645476 183 18334016060030293465 20681677 76 17774151435685628296 20711985 344 18337386161980113515 21033648 29 18340195277056908216 21524375 3 18266743480667338601 22224240 67 18270692982976085593 23227448 37 18338237175554186084 23402539 116 18342168968989246645 23419403 2 13899335054281639631 23557571 272 18272091651538838604 23558518 356 18043535125727339008 23559900 14 18130794413544766174 23598288 3 17897187877169555307 298252 57 18188776037162795449 3071541 236 18411980252044231489 3759504 43 18261395516223495625 53917941 68 18335968818440562548 559249 180 18338232666397336986 59755656 520 18337947887814997893 633830 44 17628647353348332457 7364860 26 17547286701554809737 7615 1 17968951927879391684 81228 2 18268997655708578723 81539 233 18045217138110385365 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 382.92 7.68 3.6 1.29 9.83 1.51 0 -3.22 1.08 -6.12 0.01 0.19 0.18 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 794.056 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 56 45 53 33 51 24 55 18 49 52 17 44 39 32 43 35 38 50 19 47 40 14 54 48 23 29 25 31 4 41 20 46 34 9 11 42 30 27 21 26 15 1 16 28 22 7 2 36 6 13 10 5 12 8 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 -0.15 11 -0.15 12 0.27 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.16 19 -0.15 2 -0.81 25 0.15 26 0.15 27 0.15 3 -0.62 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.29 6 0.27 7 -0.14 8 0.17 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 cation 1 3 acceptor 6 3 8 11 16 18 19 rings 6 7 9 10 14 15 17 rings 19 1 0 1 0 0 0 0 1 2