6328354 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 17 17 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 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 18 20 12 16 17 6 8 9 21 7 10 11 22 7 12 23 13 24 10 25 26 11 27 28 29 30 31 32 33 34 14 15 18 35 19 36 37 38 39 40 41 42 20 20 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 6 4 7 12 23 1 1 7 5 13 6 24 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 -3.0709 -5.0051 -0.0571 2.9814 1.7336 1.7609 0.9889 3.9159 2.5242 3.1673 1.8757 0.9463 -0.5199 -1.0661 -1.3506 0.5476 -0.9043 -2.4497 -2.7343 -3.2839 3.5262 1.2253 2.2399 1.1303 4.7857 4.308 1.8234 3.3825 3.1383 3.7127 2.5199 0.9325 1.621 0.4954 -0.4434 -0.9405 0.9124 1.3562 -0.2088 -1.7089 -0.3303 -1.3879 -3.3695 1.2908 0.6968 -2.4228 -0.1864 1.6355 -0.8302 0.2699 0.4032 0.9638 1.4419 2.0772 -1.7232 0.3816 0.7408 0.1244 -3.2682 -3.2509 0.8431 0.2267 0.586 -0.9368 2.4142 -1.4797 -0.0202 0.8728 -0.3915 0.6021 1.3707 1.1177 2.3933 2.9662 2.4087 -2.4329 -1.1356 0.9046 -0.1578 -2.6815 -3.8979 -3.9339 -3.72 -4.0367 -2.6304 0.0225 -2.2572 0.2674 -0.1605 -0.6922 0.6909 0.0206 0.8216 0.385 -1.6066 1.2336 -0.7765 -0.9151 0.6658 -0.5645 1.7542 0.8811 -1.033 -0.7071 1.6116 0.3809 -1.2767 1.2714 0.7656 1.8754 -0.0904 1.0309 -2.3661 -2.1555 2.2809 1.2205 -0.8191 -1.2145 -1.414 -1.72 -1.4349 2.7199 1.7293 0.4925 1.3154 -0.4561 -1.5372 -1.7958 2.47 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060902200000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.2799 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17693389144870200262 10863032 1 14836406900270854340 10871710 139 16672774142108079988 11370993 70 18342740728189402867 11582403 64 16884080198310600589 121448 382 18055605512563013455 12173636 292 18272654550031734641 12236239 1 17203609263673554505 12592029 89 18335700512055134115 12730499 353 18337395946680420545 12788726 201 17690564503856578083 13134695 92 18263353716679348168 13583140 156 17750220543173311376 13681431 1 17833555587200777262 13836976 161 18411985754187533543 15210252 30 17324903246533957255 15309172 13 18410584997658776857 15852999 172 18200858678262578442 16945 1 18131356289170872288 18186145 218 18272930522559194796 19862831 5 17489864925821858829 20600515 1 16679738440389757875 20645477 70 18268991978025706615 21033648 29 18338496604738170664 21524375 3 18410580595122450690 23402539 116 17632289090820993928 23419403 2 16597269098602703270 23557571 272 17241347810517357019 23558518 356 17979063117969394104 23559900 14 17095814230191581227 23598291 2 17342677564860962441 238 59 18265033766014063911 25 1 18272653432896840144 257057 1 17254273423662494474 2748010 2 18198361712851708274 3060560 45 18411139108416359660 4340502 62 18272942626657788643 474 4 17632290246119938688 495365 180 18340757148999353049 59755656 520 18272368693650162798 633830 44 17988933257806220481 77492 1 17203607047465064041 81228 2 17834111227109226946 8272917 22 18056492660060229393 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 410.35 6.55 2.81 1.71 4.01 3.4 -0.28 -3.57 0.07 -0.68 -0.53 0.71 -0.38 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 850.557 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 238.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 5 1 4 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 12 0.27 13 -0.14 14 -0.15 15 -0.15 16 0.27 17 0.27 18 0.18 19 -0.15 2 -0.18 20 0.18 3 -0.81 35 0.15 36 0.15 43 0.15 7 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 3 cation 6 13 14 15 18 19 20 rings 8 4 5 6 7 8 9 10 11 rings 20 2 2 0 0 0 0 0 1 1