11772575 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 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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 16 16 17 17 18 19 19 20 22 23 24 24 25 25 25 26 26 26 15 20 24 18 25 21 24 22 26 7 10 15 8 9 27 11 28 29 13 16 12 30 31 14 17 14 32 33 15 18 19 23 34 20 35 22 21 36 21 23 37 38 39 40 41 42 43 44 45 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 7 6 8 9 27 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 2.2378 -5.4988 4.6647 -6.268 5.5674 0.3674 0.1264 -0.7971 1.5223 -0.6979 -2.2506 -1.7536 2.4368 -2.7039 1.7076 1.9645 -3.1662 3.7941 -4.0662 -4.4914 -4.9293 4.2404 3.3339 -6.6225 4.935 6.347 -0.2626 -0.6994 -0.5025 -0.2458 -1.1338 -1.2902 -2.3237 1.273 -2.8447 -4.4376 3.6965 -7.0643 -7.3708 4.0105 5.4465 5.59 5.9811 6.3264 7.3806 2.6692 -1.9813 1.1561 0.2809 -1.465 1.2309 -0.2156 -0.6016 -0.7379 2.1851 -0.2925 2.2162 0.3136 1.0419 1.5732 -2.046 -1.3587 0.1176 1.2891 -1.0725 0.2158 -1.1999 -2.2729 -1.1163 1.7145 -1.6439 -0.541 -1.6755 -0.097 3.1797 1.9357 2.2485 3.1483 -2.8797 -2.3867 2.2992 -3.2947 -1.3963 -1.2647 2.0453 0.9814 2.5797 -2.5001 -0.7399 -1.8395 0.3256 -0.0272 -0.062 0.2775 -0.2849 0.4829 0.4159 -0.7451 0.2246 0.7536 -0.4599 -0.3485 0.1635 -0.2771 0.3247 0.1255 -0.3841 -0.0062 -0.0251 -0.1321 0.0417 -0.1152 -0.0482 0.2346 -1.3493 0.8951 1.3884 -0.9512 -1.6752 0.8391 1.7278 -1.3422 -0.2473 0.18 -0.5192 0.1173 -0.1314 1.1979 -0.5524 -1.8329 -1.9808 -1.2155 1.4706 1.512 0.5966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B3A29F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.9126 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.038 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18408044008917063668 11135609 187 18192156108191223084 11524674 6 16774078484142661871 11578080 2 13552628226159215780 11963148 33 18263919006926495450 12107183 9 17836370341816401835 12166972 35 17967536757556200268 12236239 1 18333453144710858773 12516196 113 18202561782992788411 12553582 1 18269819991448204071 12633257 1 14907886185298934107 12788726 201 17703803491370044617 13402501 40 18411138030723005267 13685833 64 18408889555609379867 13782708 43 17603582997892639706 14341114 176 18411141342221431039 14617045 38 18339930402069702039 14787075 74 18334015012237485019 14790565 3 18413113852938452345 15196674 1 18411699872268551797 15537594 2 18201719599935397463 15927050 60 17695624443920635844 17349148 13 18186520965237735880 17492 89 18123749760277387254 17844677 252 18335708212826033125 1813 80 17603584132122331805 18681886 176 18411413995857737330 19319366 153 18260544554543809666 20028762 73 18343018878740945054 21267235 1 18341335500858283550 21792934 111 18271231751572579217 221357 26 18410292505890329213 221490 88 18410013255711998296 22149856 69 18341062869208413777 22393880 68 18041268860025918293 22950370 63 18412546518102730321 23522609 53 18196121956380223713 23559900 14 18339350890738374081 25147074 1 18338812117520164232 3004659 81 18334013874435245682 329604 57 18409732850493348022 335352 9 18412542081902901221 34797466 226 16774081795815569256 350125 39 18412826889162465873 4073 2 18041285460612860851 4093350 32 16271652290833981896 4214541 1 18411698751825348009 4325135 7 18334298686274504612 439807 62 18333733511870986531 46194498 28 17604148232736903909 465052 167 18272655661932307999 484989 97 18261686968742142226 5104073 3 18272364239769057864 7495541 125 18411138056096617956 8863177 126 18188781685704536643 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.74 14.81 2.58 0.81 5.59 0.54 0.07 -6.27 -0.2 -1.35 -0.07 -0.48 0.14 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1123.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.3 11 -0.14 12 0.14 13 0.09 14 -0.14 15 0.54 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.56 25 0.28 26 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 -0.66 7 0.44 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 4 20 21 24 rings 5 6 7 9 13 15 rings 6 11 14 17 19 20 21 rings 6 9 13 16 18 22 23 rings 7 6 7 8 10 11 12 14 rings 26 1 1 0 0 0 0 0 1 1