3510038 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 8 8 8 8 8 8 8 8 7 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 7 -1 9 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 24 26 27 27 28 14 15 19 36 22 37 23 38 24 39 25 9 9 26 11 12 13 14 16 15 17 19 20 18 21 22 29 24 30 23 31 27 26 32 25 33 23 25 28 28 34 35 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 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 36 37 38 39 -2.7912 0.7488 -2.3794 -4.8222 1.6218 -0.9386 5.2398 3.6973 4.1004 -0.1967 -1.393 -0.3667 1.1358 -2.6296 -1.6942 -1.3311 0.7473 -3.7781 1.5534 1.9696 -1.8802 -2.4759 -3.6997 0.586 -0.7566 3.2406 2.8244 3.6679 -0.3874 1.7458 -4.7322 1.617 -2.8585 3.1706 4.6512 1.2182 -1.4568 -4.582 1.2578 1.1408 -0.2724 -4.3227 -3.1309 4.5994 5.4597 -2.1242 -1.5171 -1.6679 0.0818 -0.7858 1.424 -0.4531 -0.2098 1.9788 -2.1827 2.3749 -0.993 -0.6077 -0.8005 3.2976 -2.9703 -2.3754 3.6991 4.255 -1.3106 -1.1179 -1.4692 -2.6743 2.015 -0.523 -0.6698 3.7091 -1.2469 -1.8633 -0.4528 -4.5575 -4.0649 5.4893 0.4104 -2.8523 -0.1515 0.4251 -0.137 0.4328 1.1156 2.5548 1.3763 -0.1839 -0.0299 -0.0329 -0.4877 0.2598 0.2721 -0.1654 -0.1639 0.4122 -1.8037 0.5683 0.4238 -0.0141 0.2748 -0.0164 0.2913 0.3039 -2.0681 -1.0144 -0.3911 -0.3884 0.638 1.5894 0.6488 -3.0901 -1.2581 -3.6847 -0.3503 0.2961 0.0114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00358F1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.3418 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.114 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18049698759994269216 10319926 262 18052799379387091722 10411042 1 18339933696199465447 1100329 8 18410581656712557017 11049842 53 17400946106450735006 11578080 2 17604970646107155156 11725454 13 17125045709331636042 12160290 23 17899717677452786525 12173636 292 17762055441357960748 12539773 59 17605823720980134275 12553582 1 18339377317693687015 12788726 201 18262256438123355770 13009979 54 18114190696300525802 13140716 1 18411424999136772737 138480 1 15239204910425514189 13965767 371 16745095061081366476 14178342 30 18192430766991200030 14787075 74 18044668735332268484 14790565 3 17908175112510582977 14844126 61 18263075522556505570 15042514 8 18337675187736242419 15324884 4 17631738132310404750 15420108 30 17484241125344965087 15475509 35 17461459189311652203 15927050 60 16682884199445177692 17818456 19 17974005051044496586 19315092 285 16807538813561953600 20567600 347 17183629234641962863 20600515 1 18343018861512908161 20905425 154 18270134529072876524 21304303 282 17688844481408647013 21421861 104 18120944072864239387 21650355 55 18338229367044405963 21796203 349 17974324132464967851 22956985 138 17902217138139961986 23184049 29 18410861000889272279 23366157 5 17974294523402838437 23419403 2 17899103247915906358 23557571 272 17986120608414953708 23559900 14 18200045065069561007 23598288 3 17971213442275805235 3091708 16 8775519497842845969 394222 165 17478619361110383075 4058900 60 17326346913907154085 469060 322 17835826113589403697 5265222 85 17474979544464400494 57527293 21 17846208999405940974 6138700 20 17765170736258317100 7364860 26 17910127037600932335 81228 2 18057060029165641977 90316 7 18411984632984960403 9841814 1 18194695971292113339 9981440 41 17544197073606862433 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.29 7.01 6.33 1.49 3.47 8.13 -0.39 -8.55 2.49 -4.38 0.87 2.24 -0.82 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.16 10 -0.06 11 0.03 13 0.03 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 -0.14 22 0.08 23 0.08 24 0.09 25 0.54 26 0.13 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 39 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.52 8 -0.52 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 10 11 12 14 15 rings 6 11 14 16 18 22 23 rings 6 12 15 17 21 24 25 rings 6 13 19 20 26 27 28 rings 28 0 0 0 0 0 0 0 1 140