69672230 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 8 8 7 7 7 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 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 24 25 25 25 26 26 26 27 27 27 19 26 22 27 7 10 8 10 12 21 7 8 11 9 13 14 15 12 16 28 18 17 29 19 30 20 31 17 32 33 22 34 23 23 35 24 25 24 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 2 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 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 -4.5546 3.964 0.1537 1.2792 3.5838 -1.109 -1.0099 0.0996 -2.1568 1.2422 -2.3366 2.509 0.0405 -2.8121 -2.6054 -2.3662 -1.1761 2.5822 -3.916 -3.7091 4.7887 3.8392 -4.3646 4.9686 5.9784 -5.6754 2.7629 -3.2819 0.9579 -2.4697 -2.1053 -3.3122 -1.1904 1.6742 -4.0575 -5.2148 5.9574 6.5101 5.6814 6.6611 -6.0606 -5.3826 -6.485 3.0496 2.2578 2.1017 -2.222 -3.3815 -0.1475 1.9625 0.7412 1.9117 0.5286 2.6064 -0.3378 0.6207 2.5954 -0.0616 3.9922 -0.8685 -0.6418 3.9805 4.6794 -1.4397 -1.7032 -1.4767 0.1299 -2.032 -2.0073 -1.2393 1.0111 -3.0689 -4.132 2.076 4.5625 -0.638 -0.2365 4.5124 5.7608 -2.0141 -1.7129 -2.6481 -1.6845 0.7448 2.0624 0.9128 -3.3914 -3.9735 -2.5272 -5.186 -3.87 -4.0439 1.6269 -0.1538 -0.1758 0.1215 0.2052 -0.0908 -0.213 0.0799 -0.3943 -0.0086 -0.1329 0.037 0.2058 0.7169 -1.6797 -0.0045 0.165 -0.087 0.5427 -1.854 0.2511 -0.035 -0.7427 0.1372 0.4364 1.3764 -0.33 -0.2641 0.3394 1.7235 -2.5561 -0.0364 0.2661 -0.2195 -2.8553 -0.9501 0.1797 1.3554 0.5109 -0.4137 2.3492 0.8327 0.8757 -0.4068 -1.266 0.5388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04271D2600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.8904 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16677803819664401330 10411042 1 18338237171290159049 10616163 171 18198055890032346950 11049842 53 15073065792076898035 11405975 8 18122902028506592114 11552529 35 17917426493107434712 11991303 11 17899705561714548605 12342043 65 17533786176809899595 12422481 6 17774738458735590551 12549972 3 17700104652934274792 12553582 1 18340768259731282894 12633257 1 16200156529741194531 12788726 201 18334568045190742962 13140716 1 18197220243788319552 13402501 40 18115029735062406067 13544653 18 18409445907770172734 13583140 156 17630582580339753136 13673619 4 17604714516471078555 13690498 29 18199484168696122070 13785724 45 18269298840649588567 138480 1 15457620704723548453 13911987 19 18118409677303852172 140371 6 18261680375766388760 14840074 17 17988361580442162102 14866123 147 17977383833270759059 15042514 8 18266745684260244833 16087824 20 18340200771174738917 17492 89 18337954481239110946 1813 80 18200609106086840533 19301679 30 18410299090566408883 20101258 96 18412827992716061329 20286276 3 18195532489551216278 21033650 10 13985774037473907734 21049683 271 17899705840317775397 21065198 57 18052253999774949676 21133410 127 10734431382489623418 21133410 171 17327396629384310231 21133665 82 16541300542282430398 21478907 32 18411976928082565677 21641784 216 18188220870265498196 21796203 349 17975160899510076138 221490 88 18268711611409358926 23558518 356 18188781522305251210 2747138 104 18337675330023798112 314194 84 18340203123655591919 3383291 50 17545319679474171059 3421961 26 18194125346347854025 3737641 26 18343027670601985118 4073 2 18193556663156814162 437815 12 18334573594937439271 44062 13 18053947243244761726 463206 1 18264766743170638191 469060 322 18339094756032190040 5104073 3 18341043009564402282 5309563 4 18338799025974672515 57527295 17 17971441157970259431 59025328 239 17699529767324649783 6004065 56 18194953274293212667 613672 6 18337936983009447763 621550 5 17822570642170153909 70251023 43 18052515945783500319 7399639 24 18271227418404076280 79837 15 17765439738333164089 9709674 26 17983291526468535462 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 11.17 5.74 1.07 5.84 3.86 -0.14 -10.99 2.15 -2.62 0.58 -1.71 -0.77 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1177.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 29 12 16 25 17 14 15 24 23 10 11 22 27 9 28 13 3 30 4 26 21 6 7 20 2 8 5 18 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 10 0.62 11 -0.15 12 0.31 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.17 22 0.08 23 -0.15 24 -0.15 25 0.14 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.62 7 0.31 8 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 3 4 10 cation 6 3 4 6 7 8 10 rings 6 5 12 18 21 22 24 rings 6 6 8 11 13 16 17 rings 6 9 14 15 19 20 23 rings 27 0 0 0 0 0 0 0 1 1