22319243 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 24 24 25 25 26 7 7 9 11 12 25 19 42 43 7 8 10 8 9 12 27 28 13 14 15 16 20 17 29 18 30 21 31 22 32 19 33 19 34 24 35 23 36 23 37 38 26 39 26 40 41 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 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 37 38 39 40 41 42 43 1.005 -1.0427 -2.5503 6.8153 1.1422 -0.9673 0.3689 0.4758 -1.6532 2.6162 -1.8484 -1.718 3.3364 3.2904 -3.1183 -1.3532 4.7308 4.6849 5.4051 -1.5453 -3.8931 -2.1281 -3.3981 -2.2737 -3.2413 -3.14 1.0061 -2.7369 2.8299 2.7451 -3.5289 -0.3992 5.2809 5.1989 -0.8708 -4.8789 -1.7488 -4.002 -2.1671 -3.9031 -3.7178 7.3378 7.3048 2.26 1.1158 -2.7111 -0.0698 -0.0739 -1.2925 1.2178 -1.2368 -0.1377 -0.074 2.3218 -2.5625 -0.7312 0.5849 2.3086 3.4949 -0.7294 0.5865 -0.0706 -3.5143 3.4684 4.6548 4.6416 -4.6949 -3.8715 -4.8847 -2.1835 -0.1551 -1.2453 1.0985 1.43 3.5404 -1.244 1.1025 -3.3606 3.4609 5.565 5.5443 -5.4651 -3.9703 -5.7968 -0.545 0.4089 -0.2922 -0.0609 1.1086 0.0835 -0.0422 -0.0047 -0.1248 0.0031 -0.0225 -0.0089 -0.0677 0.0536 -1.0064 1.0191 -0.6446 0.5015 -0.9758 1.0498 0.0523 -0.9384 -0.6518 0.4942 -0.0824 -0.8414 1.1693 0.2296 0.0734 0.0259 -1.8199 1.8073 -1.133 1.0164 -1.7595 1.8568 -1.7744 -1.1079 0.9497 -0.0868 -1.5993 2.0234 0.3255 -0.6403 0.8278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0154908B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.1426 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410572916965773400 10074138 170 18194091111047376616 10319926 262 18268973368496727962 10411042 1 18122062275836785370 11056379 131 18338528520824178782 11991303 11 18187367567041339878 12107183 9 18052837015953690075 12160290 23 18189872306300973311 12293681 4 18339068393754730111 12553582 1 17979644751168398302 12788726 201 18189349024707799690 13052359 8 18408885101026563293 13140716 1 18265334095717862017 13540713 4 18131068252032701096 13590594 115 18120380006620494587 13690498 29 18198080234265787718 13692114 37 18196073465924638475 13757389 114 18263377918836087588 138480 1 16609416386769497573 13955234 65 17330561943203172089 14790565 3 17978792303202154428 14844126 61 18408881867069476122 15042514 8 18337957891073515131 15230672 131 18121507852506861486 15664445 248 17332265580387832092 15927050 60 18266739069757817134 15950262 2 13822280373027067968 16087824 20 18410573995023462407 17539 30 18339918315836890255 17980427 26 17619898470569226021 1813 80 17980493569602128038 19301676 85 17335638414438974262 19301679 30 18335988652932852026 19304671 126 16824120737595216823 19427546 20 18335989744222881316 20101258 96 18267306619440987586 20505436 4 17750805342147308024 20587220 46 14681543199991080359 20642791 268 17408253915731112691 20739085 24 17539418621963638220 21033648 29 18198898124387461136 21049683 271 17323804842464203492 21120745 212 18191605239727091500 21796203 349 17469639611197853258 2255824 54 16826720098371076391 23366157 5 17184190535728856037 23559900 14 18270684144149330054 23598288 3 18115326543171725724 23929065 36 18267564944955319370 283562 15 18188766279493055466 3091708 16 9201123956275276697 3103668 31 18335412505234987399 3759504 43 18337671888969269972 4058900 60 17835810698592737288 4073 2 18411134702972358698 4409770 3 18408321086443459495 59025328 239 17124200549862351455 59755656 520 18193268603467406444 6058803 2 18186521012819985996 6442390 28 18122627154356947916 6673363 416 17905063787521466924 6697151 62 17834371794834805567 6700243 42 17840628995438325388 77188 2 17978228592986391031 79837 15 18338803291003369553 9658208 31 18341052896204817304 9981440 41 18120375354759528017 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.26 9.67 7.59 0.98 18.88 3.1 -0.05 -2.49 -0.1 -16.24 -0.24 0.11 0.4 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 11 3 7 10 9 6 5 4 2 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.03 11 0.12 12 0.34 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.15 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 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.01 6 -0.03 7 0.62 8 -0.15 9 -0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 10 13 14 17 18 19 rings 6 11 15 16 21 22 23 rings 6 2 5 6 7 8 9 rings 6 3 12 20 24 25 26 rings 26 0 0 0 0 0 0 0 1 1