5349262 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 8 8 8 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 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 8 19 10 19 12 6 12 16 7 16 7 14 18 10 11 11 13 17 15 23 20 15 24 21 26 25 27 20 28 22 31 29 30 32 22 33 34 1 1 1 1 2 1 1 1 1 2 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 17 9 28 20 32 12 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 4.8593 6.4456 -1.6128 -2.3537 -3.3833 -3.7207 -4.3198 4.2522 2.4434 5.1581 2.8914 -1.3351 3.3803 -4.4828 4.7532 -2.233 1.0294 -5.7168 6.2488 0.0488 -5.8714 -6.481 2.216 3.0439 5.4702 -4.0321 -1.2807 0.7704 6.7104 6.7483 -6.1978 0.2389 -6.4841 -7.5613 -1.9582 -0.1559 1.9885 -0.1573 -2.1485 0.1003 -1.1539 -0.7445 0.8073 0.2846 -0.5167 0.7985 1.8563 1.279 1.5982 -1.5315 1.0974 -1.2554 -1.5776 0.3142 1.1607 -0.0856 -1.3616 2.8873 2.406 2.2604 -2.041 2.0667 -2.0824 -1.9117 -2.2241 -0.6557 2.0589 -0.1504 -0.1211 0.0863 -0.3198 -0.1389 0.0595 -0.0346 0.0858 -0.0182 0.0936 0.1003 -0.025 -0.2792 0.2147 -0.033 0.2187 -0.074 0.0919 0.2122 -0.0548 -0.3721 0.0934 0.2142 -0.1055 0.3057 0.3118 -0.1255 -0.1191 0.5159 0.8016 -0.9714 0.3069 -0.8115 0.0971 0.3111 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00519F8E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.3586 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18333454235780192950 10835480 77 18340760533127945416 11315181 36 18131635599368164521 11524674 6 17275384313483224663 12107183 9 17836087766826929545 12236239 1 18040156236110888061 12516196 113 18131631200910313585 13167823 11 18409727382825984898 13288520 33 18408604769144091205 13402501 40 18411420600678954150 13533116 47 18272089396606752594 13668630 136 14418136192879954192 13685833 64 18408325492589405379 14251764 18 18272937146173841827 14341114 176 18411702088798867100 14420673 8 18408889516506502019 14617045 38 18259988149840641490 14933364 13 18409731767861175408 15042514 8 18191872439103071379 15183329 4 18409164394307600403 15196674 1 18410855490214213783 15348495 7 17988072417431475186 15537594 2 17167576090035398123 17492 89 17975698604363408971 17844677 252 18410580590848757728 17857418 61 18411418401876802906 1813 80 17095239237144711157 19141452 34 18411136969786572335 19489759 90 16056884624344861019 21065198 57 18341048643870787145 21130935 74 18272933842600836035 21236236 1 18342456998624471633 21267235 1 18408610257389524465 21279426 13 18338516326952823199 21623969 137 17988927756026759878 23035841 295 18187081749852432674 23402539 116 18272928345796629501 23522609 53 18119842198978960084 23536379 177 18411982459789459457 23559900 14 18411975901137352953 23569943 247 17532644629445680834 239999 70 18411983559997484222 26918003 58 18202282506733436520 3004659 81 18334012787834750768 335352 9 18410011031689306365 3383291 50 17895760733232931035 3545911 37 18410855464608063748 4015057 19 18270107050336190489 4073 2 18114466781230021266 4214541 1 18410855464729415489 4325135 7 18259990388356846852 465052 167 18272654528746523286 5104073 3 18413108385223370393 559249 180 18409165498520377079 59755656 215 18335985276955889182 59755656 520 16950280719745897451 7226269 152 18060140895602801193 9965369 4 18412826863587535889 9995097 60 18413106139013444245 999808 66 17822304508927505035 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 425.18 18.16 2.01 0.62 2.31 0.21 0 3.73 -1.21 0.43 -0.01 -0.04 -0.03 0.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 226.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 28 46 32 6 25 49 47 8 43 34 45 48 3 35 23 9 39 4 22 31 42 29 21 2 40 18 26 33 10 53 24 7 17 36 11 38 5 44 13 16 12 37 15 30 27 19 41 14 54 50 52 20 55 51 56 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.36 10 0.08 11 -0.15 12 0.56 13 -0.15 14 -0.15 15 -0.15 16 0.04 17 -0.18 18 -0.15 19 0.56 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 4 0.29 5 -0.57 6 -0.15 7 0.23 8 0.08 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 2 8 10 19 rings 5 4 5 6 7 16 rings 6 6 7 14 18 21 22 rings 6 8 9 10 11 13 15 rings 22 0 0 0 1 1 0 0 1 1