11323 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 41 42 43 44 45 46 47 48 49 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 27 2 3 4 5 28 6 7 29 8 12 9 13 10 14 11 15 16 30 17 31 18 32 19 33 20 34 21 35 22 36 23 37 24 38 25 39 26 40 27 41 24 42 25 43 26 44 27 45 46 47 48 49 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 0.0014 1.1885 -1.1615 2.2926 1.5674 -2.2636 -1.5869 3.2535 2.2175 -3.2002 -2.241 2.3643 1.2473 -2.308 -1.3105 4.2861 2.5643 -4.2151 -2.6325 3.3969 1.5941 -3.3228 -1.7023 4.3577 2.2526 -4.2763 -2.3632 0.9615 -0.9409 3.2103 2.46 -3.1616 -2.4518 1.6345 0.7478 -1.5837 -0.807 5.0335 3.0759 -4.9569 -3.146 3.4543 1.3541 -3.3722 -1.4947 5.1617 2.5229 -5.0666 -2.6683 -0.0206 -0.0138 -0.013 -0.7667 1.4106 0.7692 -1.4161 -1.4191 1.6172 1.4315 -1.6126 -0.8191 2.4427 0.804 -2.4639 -2.1233 2.9195 2.1521 -2.903 -1.5235 3.7449 1.5248 -3.7544 -2.1756 3.9832 2.1988 -3.9739 -0.5666 0.5399 -1.3935 0.7977 1.4082 -0.7886 -0.3116 2.2786 0.2786 -2.3142 -2.632 3.1053 2.678 -3.0743 -1.5625 4.5732 1.5593 -4.588 -2.7238 4.9972 2.7596 -4.9787 -0.5342 0.278 0.2717 -0.3842 0.6715 -0.4122 0.6591 0.3885 1.8691 0.3613 1.8612 -1.7764 -0.1839 -1.7946 -0.1996 -0.2307 2.2288 -0.2684 2.2176 -2.3955 0.176 -2.4242 0.1568 -1.6226 1.3824 -1.6611 1.3655 1.2027 1.1977 1.4739 2.5382 1.4461 2.536 -2.4013 -1.1333 -2.4097 -1.1497 0.3709 3.1687 0.3256 3.1592 -3.4794 -0.4844 -3.5086 -0.5077 -2.1048 1.6623 -2.1514 1.6428 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002C3B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.5434 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.374 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17898026633270721661 10305334 12 17685725355904145224 10675989 125 17761205519212639732 10906281 52 18201436927079698144 11578080 2 18263942062431597036 12160290 23 17531518889111593951 12293681 160 17979070483907164276 12714826 92 18189923996190747710 12788726 201 17909270174735927566 13149001 5 18411136913651174076 133893 2 17489027170949356220 13681431 1 18059863857137240188 13692114 37 18335133182184708147 14223421 5 18194967580385644546 15420108 30 16262932832459861881 15439362 3 18341033164899200216 15775530 1 18338797947694619013 1813 80 17773311236697483940 18365409 1 14883930734523400172 19319366 153 17400937301551564673 20600515 1 18267031561741516148 20775438 99 18053071151536561847 21033648 29 18042950017848324941 229495 10 17915464024087553499 23557571 272 17825948401619485111 23558518 356 18266721636743083951 23559900 14 18262806301174029335 283562 15 17764029060830288656 3084891 72 18120939390975489322 3298306 158 18044376024484351311 3380486 77 18046627802896410074 3493558 16 15409180933892841083 376196 1 17622673900201686153 57527358 35 15697135345468730025 59554788 248 17838886380892735776 59554788 62 17836370719668463667 6049 1 18337965600228451731 621550 34 17836654388977440443 7226269 152 18121213187130962398 7399639 24 17836083751106451264 81228 2 17896317107427143715 9709674 26 18339633563910687903 9981440 41 17483638528607002761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.78 7.68 5.4 2.34 0.35 0.03 -0.31 -0.31 -2.77 -0.16 2.42 -0.03 0.04 5.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.912 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 2 10 11 15 13 7 14 9 6 8 5 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.56 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 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 3 0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 6 -0.14 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 6 4 8 12 16 20 24 rings 6 5 9 13 17 21 25 rings 6 6 10 14 18 22 26 rings 6 7 11 15 19 23 27 rings 27 0 0 0 0 0 0 0 1 1