45105426 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 47 48 49 50 51 52 53 16 8 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 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 31 31 11 12 10 23 31 32 8 10 11 11 21 32 52 53 9 33 34 14 15 12 13 16 35 17 36 18 37 19 20 22 38 22 39 24 40 25 41 26 27 42 24 25 43 44 28 45 29 46 30 47 30 48 49 32 50 51 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 12 1 10 13 35 16 2 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 47 48 49 50 51 52 53 2.22 -0.818 -5.9596 -8.0979 1.521 3.8694 -8.1972 1.6049 1.5972 0.2965 2.648 0.5364 -0.4442 2.7989 0.388 -1.8899 2.7913 0.3803 -2.576 -2.5714 4.8516 1.582 -4.625 -3.9436 -3.9389 5.3467 5.3312 6.3214 6.306 6.8009 -6.4695 -7.6605 2.5118 0.7563 -0.2093 3.7494 -0.5559 3.727 -0.5612 -2.0584 -2.0506 1.576 -4.4729 -4.4372 4.9813 4.9538 6.7071 6.6799 7.5598 -6.7876 -5.7312 -9.0029 -7.8154 -1.7621 0.266 -1.2568 -0.1341 0.3951 0.0557 1.5776 1.6575 2.8347 -0.1765 -0.2944 -1.4518 -2.2351 3.3387 3.4245 -1.9772 4.4325 4.5182 -2.4338 -1.2781 -0.8227 5.0221 -1.4924 -2.1915 -1.0357 -0.6609 -1.855 -1.5314 -2.7254 -2.5637 -0.0707 0.4266 1.6735 1.7288 -3.1591 2.8942 3.0462 4.8256 4.978 -2.9803 -0.9215 5.874 -2.5495 -0.5122 0.142 -1.9883 -1.4051 -3.5289 -3.2414 -0.2945 0.7419 2.0241 2.0202 -0.3007 0.831 -0.0661 1.1111 0.9203 0.7456 -0.4239 1.6374 0.7055 0.5871 0.5369 -0.1359 -0.5872 0.2077 0.3376 -0.45 -0.658 -0.5282 0.6754 -1.4462 0.2537 -1.0259 -0.192 0.8044 -1.3172 -1.0404 1.0597 -1.5282 0.572 -0.7221 -0.6739 0.1105 2.2539 2.3291 -1.1119 0.4887 0.72 -1.0447 -0.8141 1.46 -2.3316 -1.6996 1.6833 -2.1278 -1.6755 2.0703 -2.5356 1.1999 -1.1018 -1.6982 -0.6704 0.0015 -1.2537 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02B0411200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.6793 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194120957102929855 10675989 125 18121784091491189628 10721379 63 18196100052421144652 10763959 59 18412544344796732403 10815517 723 18200603471132388049 11297750 10 18200298933082916816 11331351 85 17917426501829224864 11578080 2 16807022154386220112 12633046 712 17897191171547070282 12788726 201 18189326871715322202 13782708 43 18189619517586030123 14117953 113 18341609271033125429 14294032 229 18051986813996768600 14675019 173 18409168792164454064 14849402 71 18409168792966281531 14918310 93 17345480284362149886 15198563 99 18266750091234178116 15357212 105 17898585429943379477 15439362 3 18194120956949747648 15475509 8 18342177743364747883 16087824 20 18339360747873200929 16112460 7 18412550924987908313 16628084 112 18122905322372981558 1813 80 18272377486171046934 18365409 1 17414736275739003585 19301679 30 18120648038302830114 19302320 297 18338806620399914529 21365058 113 18335988648631486228 21641784 216 18338533945647098054 21792961 116 18189327983695256486 22149856 69 10665501865115168655 22224240 67 8214136356754521462 23559900 14 18270392918668618187 23576562 1 18268428121481155167 24771293 8 18057021705657737522 3103668 31 18191302667697151044 340366 18 18130502054298612198 4144715 1 18043253655214537523 4625314 4 18338512063132492903 5081480 168 18335131050926011388 54076057 255 18186524332154732780 57634706 280 11458720442807890174 57724786 102 18264763440904516845 58902169 19 18059561526005069567 6371380 46 18260828203048097211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.84 18.55 5.62 1.25 27.53 10.18 0.07 -11.31 1.56 -6.01 1.09 -0.48 -0.06 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1361.943 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.8 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 1 4 14 20 19 7 16 23 6 9 24 11 17 18 13 5 26 22 8 21 12 25 2 3 15 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 49 1 -0.24 10 0.62 11 0.65 12 0.12 13 -0.18 14 -0.15 15 -0.15 16 0.03 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.34 32 0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 52 0.37 53 0.37 6 -0.63 7 -0.8 8 0.44 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 6 16 19 20 23 24 25 rings 6 21 26 27 28 29 30 rings 6 9 14 15 17 18 22 rings 32 0 0 0 1 1 0 0 1 2