71157 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 8 10 5 8 9 10 11 27 6 19 20 7 21 22 8 23 24 10 25 26 12 13 14 16 15 17 18 28 18 29 30 31 32 33 34 35 36 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 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 -3.3682 -0.5602 -2.8313 0.7897 -3.3523 -4.7854 -4.7245 -3.5825 -1.5835 -0.4102 2.1001 2.7844 2.678 4.0762 3.9698 2.1765 1.9545 4.669 -3.2936 -2.7755 -5.4246 -5.1907 -5.6565 -4.4757 -1.5725 -1.5047 0.7475 4.6351 4.4465 1.8546 1.3165 2.8883 1.0826 1.6281 2.5915 5.6747 -2.0474 0.1626 0.2327 0.0601 1.4895 1.1521 -0.3147 -0.8599 0.1594 0.128 0.0135 1.1976 -1.2155 1.1517 -1.2614 2.5301 -2.5006 -0.0778 2.2586 1.7976 1.2563 1.7978 -0.8389 -0.4245 -0.7669 1.0178 0.0154 2.0639 -2.2104 2.5822 2.7114 3.3476 -2.5773 -2.5687 -3.3702 -0.1136 -0.1722 1.0442 -0.4066 -0.8757 0.0764 0.4363 0.8453 0.0201 -1.1352 -0.1727 -0.3433 -0.1127 -0.062 0.4114 0.4622 -0.4102 -0.3041 0.6988 -0.6988 0.9541 -0.4496 1.2203 0.6211 1.9054 -1.7202 -1.8093 -1.8915 0.6029 0.693 -1.4558 0.2427 -0.2517 0.3537 -1.3472 -0.1091 1.1073 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000115F500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.6013 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13398637100030959083 10616163 171 18340770463250446471 11370993 70 18411135831504564547 11405975 8 18408605855433298137 12107183 9 17764593114463594707 12236239 1 17847057788153999772 12251169 10 18411419501251241909 12507557 5 18411133636702416713 12633257 1 18187357727524426450 13167823 11 18408603681910924819 13583140 156 17988633125654723033 13675066 3 17989484117310178292 13760787 19 18272934942191156351 14252887 29 18334296418695334802 14289901 80 18411139181715718305 14341114 176 18411986844803381936 15788980 27 17704069586094825852 17349148 13 14923943448805367225 1813 80 16950570956270872741 18186145 218 18335417950177150479 19050596 39 18411982489848819189 19784866 9 18273214179458185866 20645477 70 18272368620614788783 21065198 57 18409730638548254341 21065199 12 18410013213099928761 21637258 2 15213564665076314626 22646028 1 12901549044021986129 23402539 116 16877936122838913694 23503953 91 18412542111281668475 23559900 14 18271244924268748610 26918003 58 18412259515044212994 3421961 26 18197216936975524022 3545911 37 18413390916931008989 42 15 18260831479537866293 4214541 1 18410292497759473433 5104073 3 18410572907119961451 5924683 9 18271801380696102183 77779 3 18410857663699637721 8272917 22 18341055142446170606 9709674 26 18409455799180686027 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 10.56 2.13 0.89 5.55 0.17 -0.01 -0.29 2.71 -1.01 -0.2 0.12 -0.02 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 730.591 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 199.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 3 10 8 11 6 5 7 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 0.57 11 0.12 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 0.14 17 0.14 18 -0.15 2 -0.57 27 0.37 28 0.15 29 0.15 3 -0.66 36 0.15 4 -0.55 5 0.3 7 0.06 8 0.57 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 4 donor 5 3 5 6 7 8 rings 6 11 12 13 14 15 18 rings 18 0 0 0 0 0 0 0 1 4