21496850 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 16 8 8 8 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 2 5 5 5 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 2 3 4 6 29 6 7 11 9 10 12 9 10 13 18 19 14 20 15 21 16 17 15 22 23 24 25 26 27 28 1 2 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 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 1.1657 1.8576 2.2381 0.1537 0.9716 0.3104 0.2088 -1.8334 -1.0832 -1.1932 2.3736 0.8701 -3.2864 3.0141 2.2638 -3.9773 -4.0538 -1.591 -1.7636 3.0317 0.3045 4.0991 2.7631 -3.5605 -3.8703 -5.0504 -5.1372 -3.6388 2.5531 -2.3639 -2.4599 -2.2658 -3.3993 0.4106 -0.8283 1.6025 0.2807 -0.8914 1.5203 0.4926 2.8414 0.2132 1.732 2.904 -0.9631 1.1743 -1.8498 2.4472 -0.3655 3.7708 1.7829 3.8686 -1.1439 -1.8708 -0.7831 1.0994 2.0346 -1.7905 0.0211 -1.4539 0.9951 0.1208 0.0312 0.0177 0.0273 -0.0026 0.001 0.0103 0.0478 0.0408 -0.0207 0.0611 0.0578 0.6453 -0.6 -0.028 0.0319 0.0133 0.0376 0.0654 0.0662 1.6422 0.0426 0.7764 -0.5921 -1.1135 -1.6512 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0148041200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.0237 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18337951293687256901 10411042 1 17906451030906495571 10608611 8 18334290964271712565 10693767 8 18131064896666777030 10967382 1 18338234980561529913 10980938 120 18411981381800127673 11471102 20 18410568492257973581 11578080 2 16951672589491199750 116883 192 17908698428267679501 12553582 1 17834685898376526035 12592029 89 18336266859174504609 12730499 353 18335982052131424813 13140716 1 18123187067588941761 13380535 76 18267303325116603845 14790565 3 16684587815408682704 15309172 13 18266182923053165689 15442244 35 18124314896474462545 15475509 8 16980424698794751797 15490181 7 18193277631045485650 15502708 68 18339077197957716465 16945 1 18411418423082893337 18186145 218 18199760300216622345 193761 8 18050567339762970472 19591789 44 18193561292155288187 20510252 161 17766003083386451993 20645476 183 17753623639156903108 20645477 70 18412820270960390735 21197605 99 17689451794523172875 21524375 3 18124878120835714069 21650355 55 17325188646773250506 23184049 29 17833548990304642054 2334 1 17834957846825617225 23419403 2 17534875543159978150 23557571 272 17407111068042166382 23558518 356 17686334683051525442 23559900 14 18337380535920972449 238 59 17903031734495726581 25 1 18409728499523100973 257057 1 17760921849048392850 2748010 2 18123179109014483492 3060560 45 18411133679636064356 3071541 12 18339646646391900333 3071541 250 18196662795387343678 3071541 37 18334859424135301357 3091708 16 9330894928286861225 33824 294 18337392759540438643 352729 6 17978232986701108929 58051976 378 18339637970842682303 5902787 121 18117271467688442483 6138700 20 18411424978073055126 633830 44 18130238158760284733 7364860 26 18412262805026175741 81228 2 17404862549240032417 81539 233 18335419105628958613 8272917 22 18413110550583245101 9709674 26 18408041810674744179 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 336.09 5.41 3.74 0.79 5.2 1.96 -0.09 -2.15 0.16 -2.67 -0.14 -0.05 0.32 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 717.095 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 1.49 10 -0.15 11 -0.15 12 -0.15 13 -0.17 14 -0.15 15 -0.15 16 0.14 17 -0.3 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 22 0.15 23 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 4 -0.65 6 -0.01 8 0.03 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 9 10 rings 6 5 7 11 12 14 15 rings 17 0 0 0 0 0 0 0 1 1