25181200 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 8 8 8 7 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 2 3 3 4 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 5 7 9 19 28 19 8 9 7 9 11 12 10 13 14 20 15 21 16 22 17 23 18 19 16 24 25 18 26 27 1 1 2 1 1 2 1 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 2 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 -1.0065 -1.3163 5.5373 4.0592 -0.4125 -2.7531 -2.6705 0.9313 -1.4368 1.9074 -3.9729 -3.8138 1.3053 3.2575 -5.1285 -5.0495 2.6554 3.6314 4.2757 1.6369 -4.0389 -3.7625 0.5885 -6.0968 -5.9575 2.9471 4.6705 6.2162 -1.4588 2.1657 -0.6575 -2.3568 0.1145 0.3367 -0.9844 0.4617 1.0002 -0.5062 0.9259 -1.7587 1.7791 -0.1567 0.1531 -1.1817 2.1287 1.1606 -1.1652 -1.5333 1.9583 -2.7928 2.5567 0.5877 -1.7715 3.152 1.4758 -1.3453 0.5811 -0.5728 -0.2101 -0.5167 0.1535 -0.1518 0.2661 0.1816 -0.2242 -0.0548 -0.4574 0.3907 0.4465 -0.026 -0.3343 0.0874 0.4753 0.2389 -0.2729 -0.2849 -0.7839 0.7164 0.6885 -0.5666 0.1787 0.6936 0.2736 -0.3786 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01803C1000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.6874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.64 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11128504 68 16443353091235500470 11405975 8 18342460348323851305 11458722 379 18260266335062132115 11471102 20 18341611542437497240 12032990 46 18336266829410445833 12403259 226 18410288095038505228 12403259 415 18187639207075841701 12596602 18 15338827690284296102 13167823 11 18343016731230364575 13288520 33 18410857646403763079 13402501 40 18410858746174340918 13533116 47 18131633412971107609 13544592 145 18335420183707895811 13675066 3 18261393411947918491 13955234 65 18200871911146943624 14115302 16 17894640278642323150 14386348 63 18411419514099330702 14790565 3 17186724913967729105 14866123 147 17622734115399595952 15099037 51 18410855447401807823 15196674 1 18410011065273356905 15219456 202 18339921618645492249 15352361 1 18411700963380019158 15536298 74 18411134779231860521 15848702 151 18130794425533148503 15961568 22 17314229041596772596 17804303 29 18409168805180867485 17834072 8 18261105267013630367 17844677 252 18412833494774791881 1813 80 17168139078859770437 18186145 218 17968366918636048157 19141452 34 18271526494088304255 200 152 17918272047824753913 20369508 70 18272651264397337112 20374829 77 18334292058897282498 20645477 70 18342739624272161366 21065198 57 18340486759322371881 21065201 7 18040425620854724993 21267235 1 18335709364415299579 21279426 13 18264768744914827567 21521239 73 18200009842928853831 21682296 61 17845382050560508990 221357 26 18411415107647598813 221490 88 18337396040557634794 2215653 11 18411975845734872655 23402539 116 18335134284920158215 23557571 272 17967525779192887484 23559900 14 18409725192445632368 239999 70 18409166632470845178 2871803 45 18260543424592130451 3004659 81 18187087205410970918 3286 77 17703788149894270353 335352 9 18409729535253570453 3421961 26 18343017792414003104 351380 180 18412261739890247055 4214541 1 18410855447681369665 465052 167 18201726179582916118 4990 188 18334574637691098810 5104073 3 18411699902343847353 5281201 14 18334576871100681037 542803 24 13912319079846256199 59755656 215 18187359896947303343 633830 44 17749665289874792643 69090 78 18341608274104606423 77779 3 18410855499157556801 9709674 26 18263364866060923515 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 372.27 11.12 2.17 0.72 0.04 0.09 -0.03 -3.79 1.12 -1.04 -0.01 0.04 0 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 814.595 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 5 1 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.09 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 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 -0.65 4 -0.57 5 -0.19 6 0.09 7 0.1 8 0.12 9 0.54 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 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 5 1 5 6 7 9 rings 6 6 7 11 12 15 16 rings 6 8 10 13 14 17 18 rings 19 0 0 0 0 0 0 0 1 1