5319731 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 15 16 16 17 17 19 19 20 20 21 22 24 24 24 10 11 15 24 14 29 13 18 33 21 34 22 35 23 36 10 13 15 16 12 14 19 20 14 17 18 25 18 26 22 27 21 28 23 23 30 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 2 1 1 2 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 -0.2597 -4.49 0.5981 -2.1828 -4.3635 4.6873 4.5929 6.0199 -2.3461 -1.6295 0.4408 1.9018 -1.6082 -0.1291 -3.7428 -2.3062 -4.4173 -3.7007 2.5701 2.6176 4.0005 3.953 4.6683 -4.8748 -1.7501 -5.5045 2.02 2.1046 1.5474 -5.272 -4.0239 -5.6607 -5.3205 5.6302 5.5286 6.2805 -0.9615 1.3843 2.6103 2.613 -3.3444 -0.5315 -0.081 -0.4831 0.2694 -0.9194 0.232 0.0449 1.5384 1.4444 0.2513 -2.1362 -0.9669 -2.1584 0.0702 -0.1576 -0.3349 -0.107 -0.3096 2.0331 -3.0657 -0.9835 0.227 -0.1791 2.4116 3.0204 2.1589 1.4562 -3.1743 -0.6352 0.1414 -0.8027 0.0227 -0.2764 -0.2849 -0.3367 0.1343 -2.3027 2.4645 0.1249 -0.1304 -0.0114 -0.0529 -0.0063 -0.2248 -0.179 -0.1611 0.0774 -0.0714 0.0475 1.218 -1.1867 -1.1427 1.2621 0.0818 0.9341 0.1699 -0.096 2.1434 -2.1458 -0.2446 0.6827 1.6113 1.4315 0.098 -2.086 2.3317 1.0039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00512C3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18113900476843733803 10319926 262 18270098155616865154 10369192 42 17628622353235539056 10411042 1 18193839482337111787 11045977 3 18060410318072993664 11370993 144 17060350595181966955 11545043 162 18131353028879582554 11552529 35 14547872079229838639 11796584 16 18342179908846397534 12236239 1 17603867784900376190 12390115 104 17983867683610701721 12403259 415 17775286084139938234 12553582 1 18334860536784824083 12616971 3 17240203214190691038 12633257 1 18408325475673475181 12788726 201 18041563516278853184 13140716 1 18338516447602641793 13540713 5 18192164896004988525 13544592 145 17988650644588979286 13583140 156 15410316871296521879 13675066 3 17846497062434501099 13760787 5 16805322197365923526 14386348 63 17989489610937418286 14573314 32 17704075066441537832 15042514 8 18408608067752762611 15196674 1 18337673117271881221 15537594 2 17967535640342353435 15788980 27 16732698337638625397 16752209 62 18333448759280509986 17349148 13 17313380111192315290 17804303 29 18411980282320284873 17844677 252 18341336685783700952 18681886 176 18334297608991872838 200 152 16298100965318758708 20600515 1 18341041960844126712 20691752 17 17240757449492497092 21033648 29 17417800751503520522 21065201 7 18341613694242577158 21267235 1 18335707182529832091 2297311 6 18412552019723903454 23175994 123 17346604088329394441 23366157 5 17752768201545859485 23402539 116 18409443682998212422 23557571 272 18273217495088477118 23559900 14 18271250417800822646 25147074 1 18189066441972561197 2838139 119 15194455109919987169 3004659 81 18040712610332281182 312423 11 18043259131107474085 335352 9 18409164442401462943 474 4 16806463585632016916 5104073 3 18411135882896336809 573450 72 18187357731608403586 602551 16 18411131446543071266 67856867 119 18115028631941203980 6823239 73 18272092716901750608 77492 1 17530684282318282692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.95 11.91 2.43 1.28 6.48 0.21 -0.17 2.47 -1 -4.68 -0.01 2.41 0.03 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 996.632 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237 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 33 1 -0.16 10 0.08 11 0.05 12 0.03 13 0.47 14 0.09 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.53 8 -0.53 9 0.09 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 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 13 14 rings 6 12 19 20 21 22 23 rings 6 9 10 15 16 17 18 rings 24 0 0 0 0 0 0 0 1 218