43421993 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 16 8 8 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 16 17 18 18 19 19 19 20 20 21 10 14 15 19 15 17 21 16 11 12 28 14 16 29 9 10 13 11 22 23 12 24 25 26 27 14 15 17 18 20 30 31 32 33 21 34 35 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 29 30 31 32 33 34 35 0.9322 -0.1601 1.7692 -3.6963 -1.828 4.961 -1.0571 2.6015 3.9252 2.5306 5.0582 3.7247 1.3053 0.3061 1.0299 -2.0414 -3.4571 -4.6398 -0.5457 -5.672 -5.0464 4.1147 3.9163 6.0213 5.0459 3.8283 3.6 5.7655 -1.4015 -4.75 -1.509 -0.6574 0.1942 -6.7384 -5.4006 -1.8964 2.3851 2.905 0.5878 -2.4037 -1.5116 -0.1817 0.0579 0.7545 -1.3195 -0.1937 -2.2173 0.6474 -0.3026 2.0604 -1.1998 -0.7473 -1.448 3.7638 -0.4814 0.7412 1.1034 1.631 0.2621 -0.3229 -2.5888 -3.0845 -2.081 0.7735 -2.521 3.8496 4.1193 4.3632 -0.6539 1.7597 0.0457 0.4593 -0.6837 -0.1038 0.0974 -0.273 -0.0648 -0.0256 -0.0573 0.0355 0.3807 0.1206 -0.0731 -0.0404 -0.144 0.0025 -0.0199 0.0286 0.4541 -0.0297 -0.1093 -1.08 0.6001 0.1255 1.4708 1.1474 -0.537 -0.0121 -0.1288 0.0968 0.9636 -0.5743 0.9925 -0.0154 -0.1728 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0296912900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.729 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18114183004013943109 10906281 52 18268169628599605138 10967382 1 18410856602621111042 11646440 116 18341619221939048539 116883 192 18269562645713488726 12166972 35 18059573633317026683 12236239 1 17846498140767016279 12293681 4 18260556623190233427 12403259 226 18336542828678303109 12507557 5 18412265051948205947 12516196 113 18413105069545670299 12553582 1 18338783559702338254 12788726 201 18336545997973907914 13004483 165 18338223861334474794 13134695 92 18272363213340743941 13140716 1 18193828478609099226 13862211 1 18410569574299698618 14170010 4 18410853291628619795 14341114 176 18410017650012382563 14464042 87 18202290178004138945 14866123 147 17546447773893121291 15042514 8 17977943484889464522 15081414 286 18341059552981964016 15099037 51 18409448094198884375 15196674 1 18410573976899217623 15238133 3 18334867094988772079 15352361 1 18411136926831585393 15442244 35 18411702088777527713 15885798 251 18410009914396266400 1601671 61 18410574002684839214 16087824 20 18193840341193752341 17980427 23 17275116024230075353 18335252 114 18339348688269562101 18785283 64 18043532934924954308 21029758 11 18410854356442951107 21267235 1 18411145714108150990 21279426 13 18265330595182404983 21285901 2 17987529125474958518 21421861 104 17970624082806345290 21478907 32 18265614269446251266 21641784 216 18042422265288700740 21709351 56 18410847794276547575 221357 26 18408315589017150821 221490 88 18191312778255646971 22289505 5 18336257977292945061 23402539 116 18201431463670216687 23557571 272 18271531875761057862 23558518 356 17975707095049068322 23559900 14 18339915030825075827 3004659 81 18187085040435990070 335352 9 18410292502180898807 34934 24 18340482365629058126 4214541 1 18409448098768164679 5104073 3 18410293631557221331 59755656 215 18338240371537284190 6443956 14 18408887360506402252 68521 5 18339082575430714428 7164475 11 18337394812587521244 7832392 63 18269268131021278190 9709674 26 18192152809687650475 9777508 108 17908698436921281672 9971528 1 18341887519634386552 9981440 41 17258488375918217593 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 402.58 10.89 3.23 0.64 6.92 2.96 0 -4.32 0.05 -0.82 -0.18 -0.08 0.09 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 857.839 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 4 6 13 14 5 3 8 10 15 9 12 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.08 10 -0.14 11 0.27 12 0.45 13 -0.09 14 0.1 15 0.81 16 0.71 17 0.05 18 -0.15 19 0.28 2 -0.43 20 -0.15 21 -0.01 28 0.36 29 0.37 3 -0.57 30 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.9 7 -0.49 8 -0.18 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 5 1 8 10 13 14 rings 5 4 17 18 20 21 rings 6 6 8 9 10 11 12 rings 21 0 0 0 0 0 0 0 1 4