4223812 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 8 8 7 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 9 10 5 6 9 7 8 10 7 19 20 8 21 22 23 24 25 26 11 12 13 27 28 14 15 29 30 31 16 32 17 33 18 34 18 35 36 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -3.9249 1.7584 -2.3944 0.1995 -2.0692 -1.2482 -0.9406 -0.1297 -3.677 1.4765 -4.8108 2.5916 -6.1269 2.9302 3.305 3.9896 4.3643 4.7066 -2.9346 -1.7583 -0.9039 -1.5452 -0.6431 -1.2749 -0.4512 0.7379 -4.6761 -4.812 -6.9529 -6.1694 -6.3014 2.3769 3.0457 4.2558 4.9225 5.5313 -1.8416 2.4918 -0.1691 0.8294 1.2259 -1.0836 1.7466 -0.5572 -0.6654 1.3185 0.3234 0.3641 -0.376 -0.2711 0.0984 -1.1783 -0.8087 -1.447 1.8841 1.234 -1.1576 -2.086 2.7492 1.8164 -0.5473 -1.2158 1.1064 0.7745 0.3386 -0.827 -1.1671 -0.0693 0.5901 -1.6757 -1.0182 -2.1534 0.266 -0.2272 -0.2395 0.2912 -0.5711 -0.2445 0.3162 0.6492 -0.0111 0.0114 -0.1124 -0.0162 0.1253 -1.2081 1.1498 -1.2343 1.1236 -0.0685 -0.4803 -1.6228 -1.2831 0.0787 -0.0062 1.3583 1.6976 0.5779 0.6408 -1.11 0.0484 1.1228 -0.6121 -2.1215 2.0836 -2.1623 2.0314 -0.0887 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040734400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.0665 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 11128504 68 15357700798885031999 11405975 8 18339927116688811147 114674 6 17631745854725705878 11543360 7 15285362846393000891 12032990 46 18410857685269406753 12236239 1 17530964640455744914 12596602 18 14620788314998947391 12670546 56 16056887901157156931 13533116 47 15913056382343305543 13675066 3 17988921188984606769 13690532 89 18409448068096491872 13862211 1 18410851067057470279 14115302 16 17603591845857221130 14178342 30 18056200176771258688 14251731 8 18334010567188972245 14252887 29 18060418002365292434 14386348 63 18201439160040640478 14528608 73 11314309464465444443 15196674 1 18337672026829943555 15885798 251 18413389834673239921 16752209 62 18187922837587727008 17834072 8 18408037403774281799 1813 80 18186525397021824701 18186145 218 17822565109856500837 19141452 34 17917988404137881743 193927 3 18340779177538071098 200 152 17988923362354064025 20369508 70 18261106387799738280 20374829 77 18408602561130058855 20403669 9 18413109437548587415 20645477 70 18410574028111680245 20871999 31 18262248724641439892 21267235 1 18409735036310136803 22224240 67 17346301727533728786 22646028 28 18409448072713199546 23253445 4 17060327540140238322 23402539 116 17988634186733269357 23557571 272 18200031737896603036 23559900 14 18411701027999778836 26918003 58 17203605982360738274 3004659 81 18259990362085902470 314173 41 18408606967724144094 3472631 163 9294987090886016226 34797466 226 13045950092542350971 465052 167 18408892853690725279 5104073 3 18268996547965758475 522135 26 16443062794533126522 5374978 207 14836125446468260954 59755656 215 18337670802701415647 633830 44 17968371364175197271 7364860 26 18270118058363886928 8863177 126 17823996730231861227 8988823 20 16702294667866585441 9709674 26 18263927820193150579 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 11.46 1.79 0.99 8.88 0.64 0.03 -5.16 -0.29 -0.27 0.08 -1.11 -0.14 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 723.977 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 8 6 3 4 5 2 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 0.54 11 0.06 12 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 3 -0.66 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.66 5 0.3 6 0.3 7 0.3 8 0.3 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 6 12 14 15 16 17 18 rings 6 3 4 5 6 7 8 rings 18 0 0 0 0 0 0 0 1 1