14227016 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 8 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 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 13 13 14 14 15 15 16 16 18 18 18 12 33 12 17 18 5 6 19 20 8 10 7 21 22 9 23 24 11 12 25 10 26 27 28 13 14 15 29 16 30 17 31 17 32 34 35 36 1 1 2 1 1 1 1 1 1 1 2 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 8 5 11 12 25 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 -0.1069 -1.7679 4.4335 -2.8454 -1.8453 -4.0638 -3.6527 -0.7974 -2.8965 -1.8898 0.6076 -0.9696 1.1619 1.3014 2.4552 2.5947 3.1716 5.1093 -2.3377 -3.2022 -4.607 -4.7539 -4.5364 -3.0161 -0.9603 -3.6062 -2.3906 -1.1793 0.611 0.8773 2.8991 3.0936 -0.2131 5.2693 4.5969 6.0988 3.1875 2.4415 -1.1189 -0.4805 -0.0617 -1.2106 -2.2249 0.9175 -1.5482 -0.5404 0.3704 2.2348 -0.3589 0.614 -0.8623 0.1106 -0.6277 -0.8421 -1.1309 0.3984 -1.7106 -0.4811 -2.7389 -2.9923 1.1709 -1.0418 -2.3164 -0.2067 -0.5479 1.1732 -1.437 0.3274 4.0324 0.2327 -1.2981 -1.3068 0.3377 -1.0138 0.0706 1.2472 0.1982 0.676 -0.3846 0.6375 -1.5279 -1.0572 0.4851 -0.1088 1.5207 -0.6862 1.3805 -0.8266 0.2068 -1.1552 1.9704 1.7977 1.4859 0.2329 -0.779 0.0741 1.6951 -2.1931 -2.1238 -1.8073 2.4374 -1.5144 2.1888 -1.7651 -0.1492 -1.2927 -2.0089 -1.0909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D9164800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.3477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11046707 91 18273215300334165859 11578080 2 18058150873766602753 12251169 10 14908184170050978083 12403259 327 15554455144959289511 12553582 1 18408878559944696907 12633257 1 15195294182730627471 12707595 3 18262508316580487659 12714826 92 18201436935173487752 12788726 201 18189046500254711705 13583140 156 14117512155998941071 13675066 3 14189576317347722322 14787075 74 18263361563769286040 15209294 21 10663811950150130430 15309172 13 11095893674177774803 15906896 17 18117833292603096441 16752209 62 18263627512022184711 16945 1 17458622345593671576 17349148 13 17530960268548322682 17804303 29 17274831284840809643 1813 80 18271257104568887279 18186145 218 16877942779964388769 19784866 140 18113621187573035698 200 152 17894634759646225522 20291156 8 18410291440807258463 20361792 2 18339633555489532423 204376 136 9871755697575239295 20645476 183 17899969435609285821 20645477 70 17978210984127354143 20871999 31 18408600331725410821 21296965 67 18409444825675855633 21731516 1 18338227267153544755 22112679 90 18340786895742372033 23402539 116 18260833678925138162 23419403 2 14508099350903563513 23557571 272 18271788121741578616 23559900 14 18126835011874882170 23598288 3 18117273657994753555 238078 22 17968388938728062619 4028521 119 12901538053158984423 465052 167 18195258930384381187 57096353 35 17821738221473244582 603831 33 18040994016789975266 6049 1 17917135127359157200 633830 44 16879933850327125646 7364860 26 17910390924713264409 7615 1 17387118785579136320 7970288 3 18410856598359033038 81228 2 18267006289880094689 83771 10 18272090525729594075 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 352.82 7.81 2.35 1.41 5.19 1.98 0.06 -6.08 -1.34 -1.55 -0.44 -0.03 -0.32 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 743.206 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 11 9 4 10 6 7 5 14 2 8 13 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.29 11 -0.14 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.28 2 -0.57 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.5 4 0.14 5 -0.28 8 0.34 9 0.14 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 12 anion 6 11 13 14 15 16 17 rings 6 4 5 6 7 9 10 rings 18 1 1 0 0 0 0 0 1 1