6860069 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 9 8 7 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 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 28 29 27 18 21 8 9 11 5 17 28 29 7 28 29 10 13 12 14 12 17 15 16 30 31 32 33 34 35 36 19 37 20 38 39 19 20 40 41 22 42 43 23 24 25 44 26 45 27 46 27 47 48 49 1 1 1 1 1 1 1 2 1 1 1 2 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 4 -1 5 17 10 39 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 10.0587 3.8987 -1.5807 -6.1401 -7.324 -9.4316 -8.7333 -2.5233 -2.2339 -3.7718 -0.2114 -3.5886 -2.1417 -1.5086 0.4125 0.5456 -5.0114 2.542 1.7936 1.9268 4.6029 6.0505 6.9152 6.5396 8.2693 7.8937 8.7585 -8.5524 -7.4547 -4.3565 -1.3743 -1.7495 -2.9823 -0.8309 -0.9277 -2.208 -0.1644 0.072 -4.9433 2.2758 2.4492 4.231 4.4985 6.5464 5.876 8.9429 8.2748 -8.7649 -6.6675 0.8749 -0.1049 -0.7886 -0.2606 0.4386 0.8893 2.0646 0.218 -1.9955 -0.3518 -0.6175 -1.7522 1.6416 -3.2827 -0.6372 -0.4255 0.3709 -0.2739 -0.4649 -0.2532 0.0855 0.2949 -0.7978 1.5837 -0.6019 1.7798 0.6869 -0.0838 1.7635 -2.5065 1.9223 1.8318 2.3218 -3.3041 -3.461 -4.118 -0.7858 -0.409 1.4589 -0.481 -0.1131 0.9707 -0.7934 -1.8073 2.4436 -1.4524 2.7829 -1.1327 2.4893 -0.3266 -0.453 -0.0895 0.1434 0.1167 0.1734 -0.0194 -0.1258 0.0531 -0.007 -0.1804 0.106 -0.2711 0.1276 -1.4276 0.9754 -0.0016 -0.363 -1.5192 0.8839 0.768 0.4775 0.419 0.2641 0.1472 -0.0078 -0.0663 0.2527 -0.0499 0.2148 0.4579 -1.2757 -0.1135 0.9871 -0.7829 0.2399 -2.3373 1.9543 -0.1352 -2.4924 1.8234 1.3014 1.4182 0.581 0.3042 0.1011 -0.1745 0.4021 -0.1893 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068AD2500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8673 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.175 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187364328667386858 10076449 9 14908180841952263385 10165383 225 18412261727527461275 106641 1 15791731910222108160 10904742 90 18333167263066476491 11181472 205 18271529693664483368 11409948 35 18129948859213134182 12013929 2 18342178848210436878 12089408 11 18261108595566045594 12522641 33 18060417989428176447 12664476 115 18341888607184850304 14118638 360 15913057469001543043 14251764 46 18410856559645064322 14394314 77 18187080667710746907 14933364 13 18409729591372793136 15247644 1 11963391838502584657 15461852 350 17775000236828615487 155225 1 18341331120471884497 15690457 1 10087641498828223568 15840311 113 18260832618432629212 15849732 13 17676205770987488751 1754911 235 14405183959079941361 19315958 150 18411705361279493494 2026 5 7925371627233235840 20505436 4 18334005095238159667 20554085 129 17917418813696029210 20771845 65 10881696697870982447 21033648 29 17845073217079342536 21150785 3 13110964223492451465 21267235 1 9295286145269149615 22224240 67 16877661266459658027 232437 2 18411981368894217779 23559900 14 18339635772014306984 23569943 247 13469037752311989124 23576562 1 16557891485006781928 246663 6 12035448337338603501 24771293 8 18272657810212982481 249057 3 18408322215597910860 3178227 256 14562532881749712376 335352 9 18413385454122810309 33684 2 10952051151868596761 395649 100 18341887550818256703 4073 2 17969223499231418434 54039377 194 10087633806995373353 5758199 1 17458343039638814290 58902169 19 14764051403001521609 636775 72 18340488868901167177 67123 10 18410573994353309019 9962374 69 13407085842089408355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.76 31.57 1.98 0.88 6.02 0.72 0.16 -18.18 -2.48 -1.87 -0.04 0.49 0.11 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.185 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 22 14 19 11 26 24 18 5 15 23 28 10 13 4 21 29 3 9 2 8 20 12 6 16 25 27 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 -0.09 11 -0.02 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.48 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.04 29 0.04 3 0.33 30 0.15 37 0.15 38 0.15 39 0.06 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 6 -0.34 7 -0.34 8 -0.33 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 cation 1 4 acceptor 3 5 6 28 cation 3 5 7 29 cation 5 3 8 9 10 12 rings 5 5 6 7 28 29 rings 6 11 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings 29 0 0 0 1 1 0 0 1 1