22997395 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 17 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 11 12 13 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 23 24 24 24 22 13 23 14 24 8 16 17 8 12 9 12 8 9 10 11 13 25 14 26 15 14 18 19 27 28 29 30 31 32 20 33 21 34 22 35 22 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 37 38 39 40 41 42 7.1886 -4.905 -3.9606 -0.7449 1.0028 0.529 -1.2817 -0.3252 -0.7909 -2.6638 -1.718 1.354 -3.5678 -3.0941 2.7657 -0.9549 -0.9522 3.2459 3.6534 4.6135 5.0213 5.5012 -5.5499 -4.3666 -3.0569 -1.365 0.0065 -1.4761 -1.5596 -1.8039 -0.0639 -1.1488 2.5812 3.3099 4.974 5.7014 -6.6111 -5.4554 -5.126 -5.0598 -4.8806 -3.5022 1.0845 -0.0331 2.5663 -2.9304 -1.3646 0.9857 -0.5779 -1.5844 0.7308 -0.8324 1.7651 -0.0756 0.2201 1.5202 0.2051 -3.4917 -3.7547 1.4231 -0.7411 1.695 -0.4693 0.7488 -0.2843 3.1948 -1.8399 2.7896 -3.7416 -2.7856 -4.404 -3.3931 -3.7432 -4.7989 2.1773 -1.6956 2.6473 -1.2149 -0.4631 0.581 -1.1732 4.0032 2.4804 3.6215 0.1331 -0.0237 0.2515 -0.3059 -0.1355 0.1067 -0.0632 -0.1638 0.0748 -0.0953 0.1784 0.0002 0.0104 0.1473 0.0326 -1.6217 0.8641 -0.4486 0.5449 -0.4177 0.5758 0.0944 1.224 -0.9626 -0.2048 0.2869 -2.0825 -2.2775 -1.5824 1.4494 1.5052 0.5985 -0.8634 0.9366 -0.798 0.9798 1.031 1.8875 1.7021 -0.7147 -1.6134 -1.4812 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015EE99300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 115.2502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762899170614965879 10616163 171 18339924943573067878 1100329 8 18266463294064915185 11578080 2 16519057563775068199 12107183 9 17756697542934324400 12236239 1 18114179718717207480 12293681 160 17846494777528270424 12390115 104 18200327527873042273 12403259 118 17967536756976529356 12788726 201 18193261099685462186 13140716 1 18122911103070875099 13540713 4 18048329855960849999 13583140 156 17168136853929300705 13785724 45 17615964414277529850 138480 1 17473825026478079811 14787075 74 18272368698403870851 14790565 3 18409732833176958896 15042514 8 18193280912875649771 15131766 46 15794001440093172948 15196674 1 18337671919081422664 15927050 60 18411136926827427958 17980427 23 17822301158526180829 20197701 30 18338231574678792527 20645477 56 18271809055316824034 20681677 155 18410008858488387610 21033648 29 18341599417618824784 21236236 1 18270682103280793575 21267235 1 18335991917370584320 21279426 13 18269560434069069078 21524375 3 18412544292961920659 22224240 67 18342464759767077827 23402539 116 18271519887805721287 23559900 14 18129940208774063496 23598288 3 18051701245678861438 283562 15 18411982451864020257 335352 9 18339643438204058076 350125 39 18410857676912152513 3545911 37 18412546531346529744 3759504 43 18334857225075135339 4073 2 18189055456121237082 474229 33 18411703197026900115 5104073 3 18262239902330403457 5364581 5 17911501414816033200 559249 180 18410288091518738146 633830 44 18128254484874264909 6669772 16 17988931028670923430 7226269 152 18060137631031958824 77188 2 17472700707377697479 9709674 26 18343026622893572822 9981440 41 18334298626392882643 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 469.1 12.99 3.54 0.91 13.96 2.39 0.12 -8.42 -1.83 -3.82 0.86 -0.51 0.41 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1011.572 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 262.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 -0.15 12 0.62 13 0.08 14 0.08 16 0.37 17 0.37 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 0.28 24 0.28 25 0.15 26 0.15 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 -0.62 6 -0.62 8 0.41 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 12 cation 6 15 18 19 20 21 22 rings 6 5 6 7 8 9 12 rings 6 7 9 10 11 13 14 rings 24 0 0 0 0 0 0 0 1 1