3140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 -1 2 -1 9 1 10 1 1 2 3 4 5 6 7 7 8 8 9 10 11 11 12 13 13 14 15 16 17 9 10 9 10 17 18 11 17 12 18 13 14 12 15 16 14 15 16 19 20 18 1 1 2 2 2 2 2 1 2 1 1 1 1 1 1 1 2 2 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 -3.1263 -3.1282 -3.1271 -3.1254 4.3644 4.3644 2.0781 2.0782 -2.6501 -2.6502 0.9756 0.9756 -1.4442 -1.4442 -0.3342 -0.3343 3.2639 3.2639 -0.3302 -0.3302 -1.777 1.7769 -1.7762 1.7762 -1.2931 1.2931 -1.4357 1.4357 -1.4755 1.4755 -0.7565 0.7565 -0.7149 0.7149 -1.458 1.458 -0.7524 0.7525 -2.5429 2.5428 1.1007 -1.0992 -1.1018 1.1033 0.0036 -0.0014 0.0004 -0.0011 -0.0006 0.0014 -0.0008 -0.0015 -0.0007 -0.0005 -0.0008 -0.0008 0.0007 -0.001 -0.0007 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C4400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.5448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.37 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410284783829684218 10608611 8 18410570695560248584 10967382 1 18194683670373401924 11132069 177 18338228276592269648 11578080 2 17201617069501068433 12730499 353 17465655690377438133 12932764 1 17531241704395547488 13140716 1 18410577240958201506 13296908 3 18343866615116384926 13380535 21 18338807727403821188 13380535 76 18268708316420077447 13583140 156 17023467439021358553 14144814 61 18408886260952498482 14325111 11 18410575093701581792 15196674 1 18410573990137410966 15219456 202 18412827984384017846 15442244 35 18338797819362694778 15536298 74 18342176670276700806 16945 1 18194401078562776024 18186145 218 18339647746098525172 19422 9 18408889546692124590 200 152 18130779109953960815 20510252 161 18343023327978066360 20525323 117 18412828005706100867 21267235 1 18410865360339496134 21501502 16 18410856564219599980 221490 88 18409454700137998026 2334 1 18410293644061937380 23402539 116 18267858561346074879 23463225 33 18408887347621435300 23559900 14 18270396076171232730 2748010 2 18411699889379647980 2871803 45 18335132141621058239 335352 9 18194682571067476918 5104073 3 18410290307568681576 633830 44 16805329860020219708 69090 78 18338515236289728905 7832392 63 18338235960051502192 8809292 202 18334862671330894290 9709674 26 18410859888767406446 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 315.29 7.08 2.22 0.79 3.73 0 0 0 0 -1.3 0 -0.7 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 693.49 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.52 10 0.84 11 0.44 12 0.44 13 0.2 14 0.2 15 -0.14 16 -0.14 17 0.78 18 0.78 19 0.15 2 -0.52 20 0.15 3 -0.52 4 -0.52 5 -0.57 6 -0.57 7 -0.66 8 -0.66 9 0.84 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 14 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 6 11 12 13 14 15 16 rings 6 7 8 11 12 17 18 rings 18 0 0 0 0 0 0 0 1 1