57434466 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 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 6 6 7 7 7 9 9 10 11 11 12 13 13 14 14 15 16 16 17 17 18 18 19 8 11 3 4 5 9 28 8 12 8 10 13 10 14 20 12 16 17 15 21 15 22 23 18 24 19 25 19 26 27 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 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 1.9506 -4.0803 -4.392 -3.4618 -5.2837 1.3393 -0.569 0.8362 -2.8828 -1.5253 3.2428 2.7189 -0.9702 -3.284 -2.3278 4.6211 3.6079 5.4789 4.9811 -1.2139 -0.2792 -4.3351 -2.641 5.0169 3.2298 6.5492 5.6635 -5.0622 -1.7164 1.1436 1.3189 2.382 0.6391 0.6936 -0.8185 -0.4903 -0.1235 0.1942 -0.5881 0.6534 -2.1491 -1.4543 -2.467 -0.7872 1.732 0.2967 1.5409 1.2309 -2.9816 -1.727 -3.5025 -1.7558 2.7083 0.164 2.3725 2.0063 0.383 0.0407 1.636 -0.4096 -0.6019 -0.303 -0.0872 -0.0414 -0.0554 -0.0115 0.2098 -0.1631 -0.2067 -0.1749 -0.2503 0.3908 -0.3611 0.1884 -0.1827 0.093 -0.2969 -0.2044 -0.3475 0.6805 -0.6512 0.3233 -0.3357 1.8603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036C616200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.6261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18334853931114476007 11089746 13 17917421043353079056 11405975 8 18335698351976702090 12107183 9 18047744910815664490 12236239 1 18260543445998583474 12390115 104 18269854110536248883 12500047 106 18343014519079503442 12596602 18 16660368103324859264 12633257 1 18261380136225384850 12644460 14 17968090876972653434 12916748 109 18412832369519246823 13167823 11 18336261344848342378 13675066 3 17676211247001965799 14251764 75 17055014502651113553 15042514 8 18123191474816958343 15188451 53 15575291994602357361 15196674 1 18409165545585701774 15209294 21 18335420179280988276 15239154 128 18407760356713888692 15880784 105 13696167209833589909 1741750 31 18343869913477331355 204376 136 18411984620564204043 20645477 56 18408887325993527205 20645477 70 16773525369542769078 21065198 48 18334570287358999138 21065198 57 18337952393779152710 21236236 1 18341612659646199271 21267235 1 18336552719508528886 21421861 104 17751065935003815562 21524375 3 18342454812322256375 23402539 116 18272644671010523918 23402655 69 18410855499505593110 23557571 272 18130515239589292942 23559900 14 18130792209931696390 245318 6 16376645931670494860 300161 21 18411411839277485912 335352 9 18409446956570660398 350125 39 18340490083816865715 3545911 37 18412546504896101070 4214541 1 18410572915905093558 465052 167 7925621232913682817 474 4 17822012059813317748 5104073 3 18335699481500250002 542803 24 17775005682493549465 543358 83 18409166602453644266 573450 72 18337099164018429618 59755656 215 18341900637282257958 633830 44 17967531315959450570 77779 3 18337390543305704222 9709674 26 18411142471803812870 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.12 11.74 2.33 0.78 2.96 0.27 -0.17 -5.44 -0.61 -1.39 0.12 -0.45 -0.14 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 807.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.49 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.68 4 -0.65 5 -0.65 6 -0.57 7 0.05 8 0.33 9 -0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 2 3 4 5 anion 5 1 6 8 11 12 rings 6 11 12 16 17 18 19 rings 6 7 9 10 13 14 15 rings 19 0 0 0 0 0 0 0 1 1