29327 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 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 13 12 19 2 1 12 8 15 11 20 2 1 13 3 11 14 21 1 1 14 1 13 16 22 1 1 15 1 12 4 23 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 2.1513 0.3828 3.0963 0.6777 4.8092 -2.058 -4.9634 -1.2565 -3.5745 -3.7795 0.9071 0.1281 2.391 2.9488 0.7898 4.3736 -2.2815 -4.7422 0.7823 0.1528 2.524 2.9681 0.2852 4.4212 5.0608 -1.4526 0.4856 2.707 0.6492 4.19 -4.458 -5.2472 -5.4194 -1.2754 2.4014 2.2699 -1.1423 -1.6487 -1.1403 0.6576 0.1558 -0.2669 0.5635 1.3201 0.0479 1.1471 -0.1539 -1.1839 -0.4314 -0.4651 -0.8554 1.611 -0.0715 1.1523 -0.1043 -2.0968 -0.5409 0.3633 0.6294 2.1786 3.0689 -0.2208 -2.3448 -1.4381 -1.5171 -0.0553 0.1582 0.7864 -0.1709 -1.6898 -0.3418 1.6793 -1.4029 -0.0422 0.1601 -1.0614 0.013 0.357 0.3522 -0.2368 -0.2684 0.2348 0.6694 0.8039 -1.0359 1.449 1.4415 -1.3335 0.0641 1.3233 -0.0699 -0.9166 1.7273 0.2239 -1.9898 -0.063 1.684 0.0938 1.1173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000728F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.1015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.953 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18202289112625155386 11471102 20 18411417323908635308 11796584 16 17313101913244484154 12236239 1 17060617798319820183 12403259 415 18040154033072077469 124424 183 18334295357458513643 12500047 106 17603866710689541307 13134695 92 18272652380509066288 13760787 5 18131071554013401017 13862211 1 18272646801858173742 14251717 144 18202562886456459591 14573314 32 17749106686075028998 14993402 34 17917712422165489798 15048467 5 17022906748668634294 15219456 202 18260827137515873037 16945 1 18343033176934161570 17862501 102 16558747893101085966 18175812 5 18260551159875696846 18186145 218 18187082841296449785 18222031 100 18131063797592777278 19026448 4 17967816088848286161 192875 21 17847061090540901633 200 152 17917989464946973425 20645477 70 18412832403800071754 21065201 7 17385439959977258499 21639500 275 18130220592317306433 22892500 29 18334005099299965668 23402539 116 18059574650950053283 23402655 69 18413385441174734909 23557571 272 17676492739860172327 23559900 14 18040714758216569834 32948 21 17748822977847063348 465052 167 18341905090715379286 633830 44 17894901970983649231 77492 1 16988851591932261353 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 9.21 1.8 1.11 5.26 0.81 0.16 -1.7 0.97 -1.54 -0.12 1.03 -0.16 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.757 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 24 21 20 16 11 19 15 9 25 2 23 27 3 4 22 5 18 8 26 7 6 14 17 12 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 5 0 0 0 0 0 1 2