49792812 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 17 16 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 18 18 18 19 19 20 21 21 22 22 23 23 24 20 14 16 10 12 9 32 13 33 17 14 15 17 18 37 10 11 25 13 26 12 27 28 14 29 30 31 16 17 34 19 35 36 20 21 22 23 38 24 39 24 40 41 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 4 11 10 25 2 1 10 3 9 13 26 1 1 12 3 14 11 29 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 2.3084 -2.2783 -3.5796 -5.9111 -2.5893 2.0638 -1.0891 1.5314 -4.5392 -4.0806 -3.6764 -3.5144 -2.9542 -2.2455 -0.1522 -0.6093 1.2046 2.8443 3.7152 3.5401 4.7194 4.3693 5.5488 5.3737 -4.4397 -4.9053 -4.1214 -2.7057 -4.3819 -2.0661 -3.2736 -6.4288 -1.8717 -0.0692 2.7228 3.3035 0.8033 4.8693 4.2459 6.3305 6.0194 -2.6904 3.1245 -0.3116 -0.866 -2.7769 2.719 1.0305 0.524 -1.2548 -1.5515 -0.0806 0.6736 -2.5749 1.4874 2.0422 3.2496 1.8079 0.14 -0.3562 -1.6225 0.4845 -2.0484 0.0587 -1.2078 -2.1048 -1.8689 0.5497 -0.4413 1.3279 -2.2201 -3.5317 -1.6292 -3.4331 4.1737 -0.6241 1.004 -0.1848 1.475 -3.0323 0.7133 -1.5392 0.4745 -0.6278 0.8718 -1.0882 1.7406 0.5911 0.3122 1.1158 -1.0889 0.3328 -1.4915 -0.176 0.3866 -0.1145 0.2316 -0.2539 0.6387 1.5825 0.4647 -0.0929 -0.0152 -1.1306 -1.0528 -1.6106 -1.7705 0.9807 -2.268 -1.8537 -0.0198 -0.1465 -0.0378 -0.7797 1.7494 -0.4059 2.3581 2.0778 1.1294 0.4064 -1.5761 -1.4269 -2.4186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7C72C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.3302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.83 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 17988076806756261023 10366900 7 18410290306936152119 10498660 4 18333170570301985978 10928967 22 17703500009318519774 10968037 57 18273214201381499413 12553582 1 18335136492659968641 12596602 18 15338831018867970290 12670546 177 17894911832492597380 12788726 201 18261665991767784737 13103583 49 16271938111620698859 13402501 40 18342177756381765687 13533116 47 17987792059779263905 13583140 156 14045458891187437387 13911882 115 18201715193789549064 14251757 5 18334018267727860127 14251764 30 16773248292791833110 14363568 33 17759545634189469745 14617045 38 18409172103895495243 14790565 3 17547010728289670553 14840074 17 18131351925415866263 14931854 50 18261387819610979231 14932701 244 13986663769591428291 14950920 106 14548725231575927926 15352361 1 18412542119628990351 15537594 2 18339933601488151731 15880784 105 17060331967945694867 15927050 60 17981039709981889741 17357779 13 18412829105265266738 193927 3 18341331171209437393 20403669 9 18413384332772511607 20693207 138 18335410292345900981 20871999 31 18335424521878176296 21054139 6 18334858265385557918 221357 26 18341892982812012846 2215653 11 18341602725196511135 22393880 68 18193843644091181062 22950370 63 18202006495277159000 23379529 103 18340214093154910134 235170 7 17385722452755950662 23559900 14 18264199382654685593 2838139 119 13334733548664711102 2871803 45 18410572873256243898 329604 57 18409169896551142078 3737641 26 18058181535326793886 4280585 95 18260539039905495888 463206 1 18268144434559174599 5309563 4 18339080514131554211 5365585 94 18410582768386283054 6669772 16 17838060665020240636 9709674 26 18411130355273289857 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.19 12.55 3.76 1.37 3.84 1.01 -0.06 -7.13 -5.14 -1.97 0.38 0.34 -0.5 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 971.175 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.3 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 128 20 131 47 121 42 102 144 26 73 143 60 129 75 133 70 6 52 49 24 68 88 103 119 94 78 18 122 132 71 108 50 140 46 57 2 59 115 65 61 4 44 77 9 82 66 51 55 63 31 25 142 106 93 43 5 105 15 67 126 107 134 130 118 56 99 21 85 34 127 87 123 79 100 40 104 11 76 28 138 101 27 83 120 113 91 139 81 80 41 33 86 45 23 111 10 97 30 19 62 136 114 58 117 112 64 137 84 16 92 12 7 116 74 29 37 36 135 145 13 72 141 110 125 89 90 53 3 96 124 14 39 48 54 22 17 95 35 98 38 69 109 8 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.28 12 0.46 13 0.28 14 0.2 15 0.14 16 -0.11 17 0.72 18 0.44 19 -0.14 2 -0.08 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 32 0.4 33 0.4 34 0.15 37 0.37 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 5 -0.68 6 -0.57 7 -0.57 8 -0.73 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 5 2 7 14 15 16 rings 5 3 9 10 11 12 rings 6 19 20 21 22 23 24 rings 24 3 3 0 0 0 0 0 1 2