661493 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 34 35 36 37 38 39 40 17 17 16 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 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 13 13 13 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 21 23 9 12 11 14 11 12 13 14 16 32 12 17 10 14 24 11 25 26 15 27 28 29 30 31 18 19 20 33 34 21 35 22 36 37 38 39 23 23 40 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 9 3 10 14 24 3 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 34 35 36 37 38 39 40 -6.0304 -6.2323 1.9322 3.3728 0.3166 3.2708 -1.1318 3.2675 1.1376 2.177 2.9761 2.903 4.0657 0.0737 3.1751 -2.3593 2.789 -3.4649 -2.4291 3.2659 -4.6747 -3.6388 -4.7618 0.6747 2.8923 1.6778 4.7375 4.7061 2.5019 2.5573 3.7828 -1.1548 3.1987 1.6933 -3.3902 -1.6056 2.9197 2.8893 4.3598 -3.69 1.1435 0.0094 0.9466 -2.8801 -1.2705 -0.5501 -0.249 1.8127 -0.6547 -1.7472 -1.787 0.7412 -0.608 -0.7677 -0.7261 -0.1805 3.0491 0.3749 -0.6701 4.2199 0.4425 -0.6026 -0.0463 -0.7189 -1.6732 -2.7203 -1.4732 0.2758 0.1332 -1.629 -0.7751 0.1386 3.2126 3.1162 0.7543 -1.1131 5.1661 4.1487 4.2456 -0.9877 -1.2113 1.812 -1.6388 0.0265 0.3792 0.2247 -1.1686 0.4198 -1.7575 -1.674 -0.3891 -0.207 1.4529 -0.7131 2.6782 -0.4678 -0.1787 -1.0903 0.8259 0.6558 -0.3994 1.5169 0.9041 -2.7496 -2.5032 -1.7725 1.4151 1.5443 2.7635 2.6318 3.5869 -2.1093 -1.1839 -0.1825 -2.1068 1.3664 0.2283 1.6818 0.7054 2.5324 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A17F500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.3578 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18189885595415609900 10498660 4 14620799292887649051 10937287 8 17839455940780070760 11135609 201 17556581268064556776 11640471 11 17702377541158767052 11796584 16 13334739042202130873 12166972 35 17632016347211784194 12403259 415 18113346305998469229 12616971 3 17846787265565433591 12616999 72 10807931583163391340 12633257 1 18336250319524739058 13134695 92 18339638924320108766 13533116 47 18334305244990382283 13583140 156 18335420162502409623 13675066 3 17894915135512144207 14178342 30 17389952484504855066 14251764 38 18342175514857652097 14251764 75 17982175822345542456 14528608 73 15482662477552104491 14955137 171 18410569592502421544 15183329 4 12829480472923758827 15342168 16 17988373671096840261 15348495 7 18333739022519476595 15848702 68 18411694422303550612 17844677 252 18340210696405341893 19377110 9 17846499288061374311 20775530 9 7996043853309333424 21033648 29 18198043812156867121 21033650 10 14835863788655296403 21065201 7 16732989704526392559 23559900 14 17822301149719773303 474 4 18131349734549722822 495365 180 18187080650662844127 5104073 3 17168439194527496497 57724786 102 18200607955183616305 8988823 20 18334287674136606567 960060 61 9079119938480952433 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 454.24 12.43 2.84 2.03 18.94 3.13 -0.61 2.65 -4.02 -5.82 -0.3 -0.14 -0.45 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 918.191 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 267.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 8 20 47 37 38 7 50 52 40 49 12 53 17 34 41 5 42 19 6 23 43 51 25 21 22 2 30 27 33 32 3 28 4 18 44 54 48 16 35 31 29 46 10 36 26 15 24 11 14 13 9 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 0.06 11 0.57 12 0.65 13 0.3 14 0.57 16 0.12 17 0.25 18 -0.15 19 -0.15 2 -0.18 21 0.18 22 -0.15 23 0.18 3 -0.37 32 0.37 35 0.15 36 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.42 7 -0.55 8 -0.7 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 5 acceptor 1 7 donor 6 16 18 19 21 22 23 rings 6 3 6 9 10 11 12 rings 23 1 0 1 0 0 0 0 1 2