365211 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 7 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 13 14 12 15 16 5 9 39 6 10 40 7 19 20 8 21 22 11 27 28 12 29 30 17 23 24 18 25 26 17 18 15 31 32 16 33 34 35 36 37 38 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 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 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -1.4427 1.4425 -5.6938 5.6939 -4.9834 4.9837 -3.5331 3.5334 -5.028 5.0278 -2.8066 2.8066 -0.6619 -0.697 0.6618 0.697 -3.5166 3.5164 -5.7326 -5.0054 5.7331 5.0058 -5.5791 -5.4099 5.5789 5.4094 -2.9938 -3.5349 2.9941 3.5351 -0.4727 -1.2135 -0.6149 -1.2146 0.4725 1.2133 0.6149 1.2146 -5.9048 5.9046 -3.0038 3.0035 -6.7702 -5.2497 -5.7549 -6.0257 -4.3872 -4.6204 5.7552 5.2504 6.7707 6.0262 4.621 4.3876 -5.1924 -5.3099 -6.6731 -6.4981 -5.0275 -4.9996 5.3099 6.6729 5.192 5.0268 4.9989 6.4975 0.0734 -0.0729 0.1479 -0.1483 -1.0968 1.0966 -0.7893 0.7894 1.0759 -1.0761 0.1434 -0.1432 0.3811 -0.3115 -0.3804 0.3124 0.984 -0.984 -1.7414 -2.0954 1.741 2.0951 0.8971 2.4884 -0.8976 -2.4887 -1.7419 -0.333 1.7422 0.3332 1.4611 0.1038 -1.4048 0.0207 -1.4605 -0.103 1.4057 -0.0197 0.6332 -0.6336 1.6713 -1.6713 -1.977 -2.6761 -1.0824 -2.2497 -1.7691 -3.073 1.0819 2.6758 1.9763 2.2493 3.0728 1.769 1.671 -0.0703 0.9721 2.627 2.6919 3.2609 0.0699 -0.9729 -1.6715 -2.6922 -3.2612 -2.6276 0.1039 0.104 0.2811 0.2811 0.6026 0.6024 1.0409 1.0408 -0.648 -0.648 0.1042 0.1041 -1.0959 1.304 -1.096 1.3039 -0.6676 -0.6676 1.7843 -0.5701 1.7841 -0.5702 -2.0749 -0.1642 -2.0749 -0.1641 1.1258 2.0404 1.1256 2.0404 -1.136 -2.003 1.3445 2.2118 -1.1361 -2.0029 1.3442 2.2118 1.1538 1.1539 -1.3374 -1.3373 1.519 2.0928 2.6605 -0.9396 -1.4114 -0.2563 2.6603 2.0927 1.5189 -0.9397 -0.2565 -1.4116 -2.7494 -2.5089 -2.0886 -0.143 0.8443 -0.8266 -2.5089 -2.0887 -2.7493 0.8443 -0.8265 -0.1429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005929B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.5131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10638233 991 15697713813218158656 10673678 19 18119537780888262876 10835480 77 18343294868664259936 10912923 1 15913326905147837282 11287383 113 18410293627103640376 11315181 36 17167860902739501049 11545043 162 18408886239646395785 12403259 415 18412549807625854883 12616971 3 16487260962709044027 12730499 353 18342742949135822754 13533116 47 16845577487803387974 13760787 5 16989127551875603760 13782708 43 18413109458971078946 14341114 176 18201727270498964017 14461889 52 18337668749960093850 14528608 73 16515691056517416262 14573314 32 18335139778030296731 14933364 13 18410296908237407148 15183329 4 18410293566736695425 1577012 14 15626225727480121200 15788980 27 18411702092956444119 17349148 13 15719395018502512316 17844677 252 18412550902774151392 17980427 23 17676209095845746029 18222031 100 16732704960831721430 18927931 339 18040439923697454099 19489759 90 17967249806527633913 20567600 75 18341895177634870031 21033648 29 18271794735906785969 21267235 1 17458638830611921227 21315759 148 18335424590381518395 21623969 137 17846787316409300319 21641784 216 17489042503920118544 220451 1 17386008334321380635 22061861 79 18273217482303899662 2303208 19 18411708685457170610 23081809 10 15841552976562106571 23198884 109 18341609275269907765 23402539 116 17530963579540872159 23522609 53 15625397855316915242 23536379 177 18410573963676614745 23559900 14 18408038498505788424 23569914 2 17616196633905197180 23569943 247 17097484298344990538 239999 70 18410295800990465038 24771293 8 16805611421170707452 29717793 49 17131835322614255060 3004659 81 17703789185608941126 314194 84 16630526232586535774 34797466 226 18262526995266572800 397830 11 18338516472717902272 4015057 19 17489581307661593467 4073 2 18260270762951868386 4340502 62 18341891926962188770 5104073 3 18410856525280052024 5283173 99 18337108973481309369 531348 171 17632008638389137965 542803 24 15719396118061599617 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.14 18.84 2.09 1.65 0 0 0.12 0 0.95 0 -0.02 0 0 2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1059.465 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.84 10 0.41 11 -0.04 12 -0.04 13 0.37 14 0.37 15 0.37 16 0.37 17 -0.29 18 -0.29 2 -0.84 3 -0.9 39 0.36 4 -0.9 40 0.36 41 0.15 42 0.15 5 0.27 6 0.27 7 0.14 8 0.14 9 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 cation 1 2 cation 1 3 cation 1 3 donor 1 4 cation 1 4 donor 3 10 25 26 hydrophobe 3 5 19 20 hydrophobe 3 6 21 22 hydrophobe 3 9 23 24 hydrophobe 6 1 2 13 14 15 16 rings 6 3 5 7 9 11 17 rings 6 4 6 8 10 12 18 rings 26 0 0 0 0 0 0 0 1 1