969472 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 17 8 8 8 7 7 7 7 7 7 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 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 19 21 22 22 23 23 24 25 25 26 26 27 15 16 16 20 11 12 16 13 14 17 15 20 21 18 23 19 24 21 26 13 28 29 14 30 31 32 33 34 35 18 36 37 38 39 19 20 22 25 40 24 41 42 27 43 27 44 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 15 2 18 7 36 2 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 -6.1906 0.2421 1.6031 -2.2506 2.3878 4.6167 -1.6669 1.4004 0.1703 -3.7384 2.1698 3.6616 3.3713 4.8304 -0.5266 1.424 5.7548 0.2725 -0.303 -1.5266 -2.7452 -2.7449 1.9106 1.3114 -3.8181 -4.7648 -4.8514 1.2678 2.0091 3.6086 3.8047 3.2074 3.4334 4.9484 5.7485 -0.8796 5.6148 6.6758 5.9028 -1.9624 2.8258 1.7391 -3.8382 -5.5388 -2.9773 -0.5864 -0.3115 2.2608 -1.4186 -2.117 0.7158 2.2055 3.6541 0.0721 -1.9219 -1.7993 -1.622 -1.4977 0.5784 -0.7357 -1.8565 1.8067 2.5153 1.8497 -0.1611 -1.2384 3.3591 4.0647 -2.1216 -0.8078 -1.9093 -1.4882 -3.0039 -2.8735 -1.2813 -2.1059 -0.5397 -0.4104 -1.8887 0.5686 -2.3538 -2.2637 -0.7858 -1.4296 3.7067 4.9856 -2.9694 -0.5871 -0.1657 0.629 2.4452 -1.6812 0.5589 -1.0905 0.032 1.2531 -0.8777 -0.911 -0.7989 1.1635 -1.6963 0.2262 0.9511 1.305 -1.971 0.6556 -0.3685 -0.7927 -0.0169 0.8612 0.7585 -0.2806 0.8198 -0.9222 -0.086 -1.2404 -0.7189 1.3791 2.1173 -2.6665 -1.8732 0.1259 0.6808 1.9893 -2.9373 -1.5393 -2.1523 1.5859 1.2233 -0.6591 1.4995 -1.651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000ECB0000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.2152 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.798 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11477941 20 18195551228852011612 11488393 25 18193286405964254656 11578080 2 16156758745193750925 11640471 11 16883022283778624512 12422481 6 17981572126527059696 12553582 1 18334858264800060939 12788726 201 17972882462303764001 13009979 54 18060149738634066985 133893 2 18121526757960439593 13533116 47 18056479676680497083 13757389 114 17981905042116758985 14251740 57 18198339757501539651 14251757 5 18190744124717291581 14251764 30 18202290177677617398 14739800 52 11386628750940515023 14790565 3 17545596751756656936 15324884 4 17985799615206645624 15475509 8 18198341746155462621 17357779 13 18200297841132607383 17492 54 18190478236408961276 1813 80 18342742909537170234 19319366 153 17099181906044048849 20028762 73 17113540874820158967 20645477 70 18192139619942616139 20693207 138 18041265652297174159 21344244 246 18195538201847060460 22182313 1 18266433516988223264 2260408 40 18130793411920718067 23557571 272 18126564518749615442 23559900 14 18337661010418170929 255183 451 18339928237812945295 4017518 198 17693668421810710092 4280585 95 18408877430436739858 46194498 28 18264201594705053543 469060 322 18269855128707710090 59755656 215 18045780345334693365 621550 5 17917712349420084514 6669772 16 17908711970742864156 6823239 73 18335409197376718803 9709674 26 18044083778114472683 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 510.02 10.84 4.61 1.62 5.36 4.56 -0.04 -14.64 3.68 -2.07 0.92 -1.43 -0.33 1.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1101.957 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 16 19 3 8 10 9 17 12 2 5 14 4 13 7 15 11 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.62 11 0.3 12 0.3 13 0.27 14 0.27 15 0.72 16 0.78 17 0.27 18 0.17 19 0.4 2 -0.43 20 0.54 21 0.43 22 -0.15 23 0.16 24 0.16 25 -0.15 26 0.16 27 0.18 3 -0.57 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.81 7 -0.48 8 -0.62 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 acceptor 1 9 acceptor 5 7 15 18 19 20 rings 6 10 21 22 25 26 27 rings 6 5 6 11 12 13 14 rings 6 8 9 18 19 23 24 rings 27 1 1 0 0 0 0 0 1 1