44142602 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 8 8 8 8 8 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 4 -1 6 1 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 9 16 18 41 16 6 6 24 9 11 27 28 10 12 15 12 13 16 18 29 30 31 14 32 17 19 17 33 34 35 36 20 37 21 38 22 23 24 39 25 40 26 26 42 43 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 19 14 37 20 38 21 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 4.0218 9.0555 2.0601 -8.1077 -6.3765 -6.8747 6.2057 2.7111 4.7394 1.985 6.9421 4.1463 0.6031 -0.0516 2.046 2.672 0.6683 8.4296 -1.4875 -2.3472 -3.7992 -4.6417 -4.3309 -6.0161 -5.7052 -6.5479 6.3618 6.6357 6.8073 6.5203 4.7035 0.0677 2.5907 0.174 8.5958 8.8948 -1.8539 -1.9967 -4.2099 -3.7121 10.0011 -6.119 -7.6132 -1.3289 -0.7894 -2.312 -1.4533 -2.5589 -1.5565 -0.3946 1.1081 -0.1806 -0.0167 -0.4627 1.0018 0.0724 1.288 2.3238 -1.3119 2.4118 -0.7222 1.3847 0.3387 0.4348 -0.5975 1.5588 -0.5059 1.6503 0.618 -1.3229 0.4089 0.4708 -1.2533 1.8785 -0.8109 3.2114 3.367 -1.6714 0.085 2.3979 -0.6716 -1.4662 2.3765 -0.9551 2.5232 0.7235 -0.186 1.6344 0.3834 -0.1291 -0.9036 -0.3368 -0.7785 -0.5856 -0.5928 -0.1834 0.5559 -0.794 0.0205 -0.1785 -0.7831 0.0307 -0.5797 0.3605 0.0335 0.0429 0.275 -0.1373 0.9072 0.0826 1.1271 0.7147 -1.3421 -1.39 1.1176 1.19 -1.1045 0.3561 -1.0963 -0.7409 -0.1586 -0.2142 0.1749 -0.1498 -0.6304 1.2643 1.4791 1.6238 0.9036 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1900A00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.7666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14045742620911260732 10299344 5 18410863165784807133 10595046 47 18412270553770040201 106641 1 17704068508654074968 10670039 82 14996274800206906533 11135609 99 18339644563443720399 11135926 11 18334852779731542070 11315181 36 18202005422068098321 11963148 33 18335697218000704506 12107183 9 17907587922156511969 12166972 35 18343308097622694969 12236239 1 18272377481538586349 12516196 113 18342179950993911801 12596602 18 17846784013732190345 12838862 33 18337378366762047300 13167823 11 18342179986244797461 13692114 37 18340762745584794042 13862211 1 18261112959321312196 14068700 675 18411704287405969472 14251764 18 18335144206716767332 14849402 71 18200031871505683880 15183329 4 17749389278186114619 15198563 99 14346067574046801654 15250474 111 18341612642556085431 15690457 1 18186516593261877842 15728490 51 18272930527228708534 17857418 61 18411141346901448765 18681886 176 18343863337708198185 20028762 73 18341898489413916750 21033648 29 14548455753128534417 21130935 74 18129666275628211346 21267235 1 18411427206206423012 21792961 116 15140958435235503360 22224240 67 18342174454279525498 23522609 53 18120128089097843565 23559900 14 18191025814880470193 3004659 81 18261109703688590001 335352 9 18260555541570533582 397830 11 16988267789670116058 4073 2 18042134300821516411 4340502 62 16128658531714270660 474113 269 16371272335325110562 5219985 9 18113902646024375444 559249 180 18341898489930419853 58260988 393 16630251312462986776 59682541 35 18131625704243276704 5969126 39 17676203537578504981 67856867 119 18342462581960682633 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.74 24.43 2.21 0.95 5.83 0.02 -0.16 12.58 -5.32 -1.86 0.33 0.58 -0.06 -2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 8 17 13 22 20 26 1 7 27 23 15 11 14 16 4 18 3 24 29 21 12 25 19 28 9 10 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.23 10 0.09 12 -0.18 13 -0.15 14 0.03 15 -0.15 16 0.63 17 -0.15 18 0.28 19 -0.18 2 -0.68 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 0.13 25 -0.15 26 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.4 42 0.15 43 0.15 5 -0.52 6 0.91 7 0.14 8 0.03 9 -0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 1 8 9 10 12 16 rings 6 21 22 23 24 25 26 rings 6 8 10 13 14 15 17 rings 26 0 0 0 1 1 0 0 1 5