7514097 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 8 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 26 15 16 27 45 28 46 27 28 11 19 31 12 20 32 10 11 15 12 16 17 18 14 15 21 16 22 18 29 30 23 33 34 24 35 36 25 37 26 38 27 39 40 28 41 42 26 43 44 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -2.6443 2.644 -6.7116 6.7116 -5.3188 5.3187 -2.7797 2.7797 -0.6912 0.6911 -1.3824 1.3823 -0.6911 0.6912 -1.4327 1.4328 -0.6898 0.6896 -3.4768 3.4767 -1.3822 1.3824 -4.9561 4.9562 -0.6895 0.6898 -5.6478 5.6477 -1.1713 1.1712 -3.294 3.2941 -3.0811 -3.3793 3.081 3.3793 -2.4574 2.4576 -5.0595 -5.4783 5.0594 5.4783 -1.2263 1.2266 -7.1673 7.1673 1.2956 1.2955 -0.8412 -0.8414 -1.5286 -1.5286 -1.3106 -1.3107 -0.0173 -0.0172 -1.2308 -1.2308 2.5288 2.5288 1.2558 1.2558 -2.4378 -2.4378 -2.5533 -2.5534 3.7423 3.7423 -2.3133 -2.3135 4.9493 4.9494 -1.5387 -1.5388 -3.4082 -3.4083 -0.4441 -0.4442 -3.157 -3.1269 -3.1572 -3.1269 3.7719 3.7719 -1.7514 -3.2692 -1.7517 -3.2694 5.8904 5.8905 -0.3387 -0.3388 0.3797 -0.3815 0.153 -0.153 -1.5032 1.5033 0.3981 -0.3979 0.0991 -0.0993 0.1981 -0.198 0.0993 -0.0995 0.206 -0.2061 0.0988 -0.0987 0.4978 -0.4975 0.1988 -0.1986 0.776 -0.7759 0.0995 -0.0986 -0.3252 0.3254 0.1657 -0.1653 0.4946 -0.4943 1.3234 -0.4321 -1.3231 0.4325 0.3534 -0.3531 1.7125 0.8903 -1.7123 -0.89 0.1768 -0.1755 -0.5557 0.5556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0072A7F100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8153 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.281 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410580586522128931 1100329 8 18337962173451568233 11265709 11 18410573985204542995 12788726 201 18260831462791118538 13140716 1 18410016507134311608 13590594 115 18410302380637412569 138480 1 14878629945936051080 14508225 48 18412259524056140861 15042514 8 18338520716351403128 15081414 286 18339652264419840891 15198563 99 18339365141091937172 15927050 60 17547860011175090598 16087824 20 18194685870389083897 18681886 176 18341043112143457339 20238998 120 18413388730639915129 20642791 13 18340210669955289862 21478907 32 18410859823825510029 23536364 44 18263634083543674975 23559900 14 18265612259385901627 24771293 8 18201711916497621002 24771750 20 17830189243442164174 283562 15 18263646169244476898 335352 9 17618791691799541917 3886686 26 17110415526299286762 5969126 39 18341609270463335342 6004065 56 18338792441763700299 7808743 9 18121220879918179280 9981440 41 17254561495877744792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 531.05 11.41 6.23 0.82 0 10.06 0 -14.94 0 0 0 0 -0.34 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1156.234 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 10 8 7 2 6 5 3 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.09 11 0.1 12 0.1 13 0.09 14 0.09 15 0.4 16 0.4 17 -0.15 18 -0.15 19 0.37 2 -0.57 20 0.37 21 -0.15 22 -0.15 23 0.06 24 0.06 25 -0.15 26 -0.15 27 0.66 28 0.66 29 0.15 3 -0.65 30 0.15 31 0.4 32 0.4 37 0.15 38 0.15 4 -0.65 43 0.15 44 0.15 45 0.5 46 0.5 5 -0.57 6 -0.57 7 -0.87 8 -0.87 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 3 3 5 27 anion 3 4 6 28 anion 6 13 14 21 22 25 26 rings 6 9 10 11 12 17 18 rings 6 9 10 13 14 15 16 rings 28 0 0 0 0 0 0 0 1 6