52800564 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 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 12 12 13 14 14 15 16 17 17 18 18 19 19 20 10 13 6 9 13 10 28 29 16 19 7 10 21 8 22 23 9 11 12 14 24 15 25 16 15 26 27 17 18 30 20 31 20 32 33 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 6 3 7 10 21 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 -0.3672 -0.3836 0.4169 -0.4672 -2.2921 0.2069 1.5646 2.5033 1.8112 -0.2399 3.889 2.4981 -0.5572 4.5871 3.8963 -1.9569 -2.8414 -4.1542 -3.5768 -4.537 -0.5469 1.6029 1.8301 4.4221 1.997 5.6735 4.4552 -0.7655 -0.3665 -2.5315 -4.8774 -3.8241 -5.5547 -1.2797 2.4111 0.2602 -3.214 0.3303 -1.1657 -1.7218 -0.6499 0.4877 -1.8689 -0.6829 1.6224 1.2314 0.4506 1.5948 0.8119 0.9219 0.5106 -0.0595 0.0093 -1.2939 -1.7852 -2.6921 -1.5632 2.5206 0.4508 2.4709 -3.7953 -3.6731 1.3119 0.5798 -0.4432 -0.3175 1.8328 0.364 -0.1313 0.5905 -1.3052 -0.4875 -0.9436 -0.4837 -0.0598 0.7622 -0.5112 0.3451 0.0692 -0.0957 0.3279 -0.0874 0.9736 0.7717 -1.4641 -0.4675 -1.2668 -2.0368 -0.5143 -0.8542 0.6841 -0.1059 0.6462 1.3667 -0.3091 1.9373 1.5786 -2.4484 -0.6475 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0325AC3400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.4114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18409445924928981557 11578080 2 16412091939637985707 11680986 33 18052815046451619896 12011746 2 18409737248867056516 12035758 1 18337676441560530449 12236239 1 17775849004297724213 12403259 415 18113899325523577476 12403260 363 18339074892045425800 13140716 1 18267864063826753128 13380535 76 18413108377118822678 13583140 156 16805317838069362600 14787075 74 18343020025333013537 15209289 33 18342460343865411889 15852999 172 17241054205925638203 16945 1 18341608157987352886 17349148 13 18412259532614446152 18186145 218 18408885118169437996 19422 9 17703791388452494701 19784866 240 15266519322407624316 200 152 17275106132814520158 204376 136 18259987093130551734 20602899 9 16128385916806854710 21033648 29 18040980856968430700 21267235 1 18131359604379177509 21524375 3 18412823590579882534 23227448 37 17315083396369427308 23402539 116 18412540985979417204 23419403 2 17199384042457106299 23559900 14 18410858789693134844 25 1 18413108346853526638 2748010 2 18125731320900918654 2871803 45 18340199700782785597 34934 24 18198625437230004305 4340502 62 18335150774074963699 474 4 18341613745486935020 633830 44 18340771450928894069 69090 78 18410855481766697522 81228 2 17681556162024648067 9709674 26 18272660034572914766 9981440 41 16693263498526674841 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 384.91 7.92 2.25 1.15 0.61 0.97 0.07 -2.33 -1.05 -0.69 0.57 0.8 0.32 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 850.014 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.6 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 3 7 13 12 14 10 6 8 11 9 5 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 0.4 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.37 3 -0.48 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.8 5 -0.62 6 0.36 7 0.14 8 -0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 5 3 6 7 8 9 rings 6 5 16 17 18 19 20 rings 6 8 9 11 12 14 15 rings 20 1 1 0 0 0 0 0 1 3