96851 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 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 21 1 1 12 2 11 13 22 1 1 13 3 12 14 23 1 1 14 1 13 15 24 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 1.5684 2.2008 4.1199 1.8956 -0.223 -2.265 -0.7901 -0.3662 -3.1963 -4.7369 1.2284 1.9714 3.248 2.7459 2.3562 -1.0907 -0.9802 -2.3484 -3.426 -1.9116 1.5634 1.4207 3.7905 3.4656 1.5632 3.2201 2.7336 4.9052 1.1275 0.6384 -0.9035 -1.7643 -4.9106 -5.5031 0.5072 -2.1466 -0.9303 3.2539 -0.8714 -1.7743 1.4584 -3.1976 1.7542 -0.074 -0.7594 -0.8166 -0.0717 1.0305 2.3002 0.1606 -2.0129 -0.4198 0.4298 2.1799 -1.5306 -0.2908 0.2819 1.2686 2.1317 2.7253 -2.5889 -0.4092 2.8682 -3.3118 -4.0556 3.2454 -1.0622 0.5631 1.0334 -1.3071 0.1839 0.5735 0.3121 0.24 -0.0818 0.6325 -0.3629 -0.2535 0.4375 -0.8885 -0.5513 0.3762 -0.3676 0.0766 0.4015 0.0363 -0.1933 -0.2975 1.1391 -1.677 -1.4326 1.1675 -1.1012 -0.8875 -0.6244 0.4238 1.0286 0.7087 0.7091 -0.4374 -0.1291 -0.4235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00017A5300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.1004 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.273 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18188769431967389237 10608611 8 18339080509466997072 10616163 171 18049164672194955860 10967382 1 18409448050921793457 12403259 226 18335135341471504925 12403260 363 18409720751317274119 13140716 1 18337111296910384571 13897977 150 18340205322747315117 14250199 8 18342175570364516861 14648413 74 18339645645822529216 15196674 1 18409165532590173005 15219456 202 18341615979011970570 15375462 6 17977950403897097070 15775835 57 17895194355224809832 16945 1 18411711984150166586 17802600 8 18335697226141434301 18186145 218 18339923701973682125 18219364 16 18262808341500097617 19591789 44 18408886269811523435 200 152 17274820233652417879 20510252 161 18338802337610125355 20905425 154 17977955901212668972 21501502 16 18339363092624254908 21524375 3 18187082810936604291 22802520 49 18340215166717171802 2334 1 18049445043217066553 23402539 116 18268981012731464054 23419403 2 13960981626224656608 23557571 272 18121511412084306750 23559900 14 18413105091468646304 238 59 17975940268818560541 25 1 18265336092761687903 2748010 2 17979361081293905370 495365 180 17774712181687810928 5262128 65 17844542019038444596 6333272 397 18335417980616467785 633830 44 18341608192795588333 69090 78 18343579646818714391 7097593 13 17970319647271697186 7364860 26 18342175609156606264 74978 22 18408040740737082338 81228 2 17898855909492472067 8809292 202 18409452505077380946 9709674 26 18413394249715082079 9981440 41 17392768368634224064 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 6.39 3.05 0.84 1.91 0.29 0.08 1.09 0.8 -0.56 -0.22 -0.4 -0.15 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.422 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 6 17 14 15 10 1 8 16 9 4 7 11 5 13 12 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 4 0 0 0 0 0 1 6