456199 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 9 9 9 8 8 8 8 8 7 7 7 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 7 -1 11 1 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 12 12 13 13 14 14 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 25 25 25 12 17 14 15 24 25 11 11 13 15 16 15 18 18 13 14 26 27 28 29 30 18 31 19 32 33 20 21 22 34 23 35 24 36 24 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 4 13 14 26 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 -8.0045 -6.4666 -7.4465 0.1312 3.6122 -5.9898 7.1947 8.0202 3.5931 5.5443 7.0314 1.5046 2.1565 2.21 4.2387 4.532 -0.5679 5.7332 -2.0099 -2.4282 -2.9141 -3.7687 -4.2546 -4.6819 -6.9694 1.607 1.9266 1.8477 2.0717 1.7667 4.2772 -0.4828 -0.1758 -1.7253 -2.5912 -4.0958 -4.9538 -0.984 -1.2545 0.7086 0.9546 2.1523 -0.0244 -2.29 -0.2648 -0.2172 0.8309 -1.0455 0.997 -0.359 2.0693 0.9805 -1.194 -0.0205 -0.5228 -0.0219 -0.8523 0.8082 -0.8526 0.8076 -0.0226 -0.3827 1.262 -1.0758 -0.7892 1.8894 3.0509 -2.238 0.1997 -1.0296 -1.5009 1.4616 -1.5015 1.4643 -0.5387 0.9902 0.7257 -0.076 -0.2713 -0.878 0.2376 0.017 -0.0091 -0.1174 0.1005 0.2784 0.0246 -0.5542 -0.1562 0.1113 0.682 0.0402 0.2674 -0.7661 0.9203 -1.1518 0.5346 -0.5015 0.0905 1.3399 0.8202 -0.9351 -1.6286 -0.3509 0.233 1.7537 0.5182 -1.2817 1.7261 -1.9597 1.0448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006F60700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.7286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.886 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13110956527380685270 100830 39 18337953364701075469 10299344 5 18343584044596050599 10670039 82 15574987338938070421 11315181 36 17346599690219547219 11524674 6 15626221343035762141 11638347 137 15195572282331873502 12166972 35 18411701010535794361 12236239 1 18343022207614171857 12516196 113 18201997721080875792 13073987 5 15195018097752646435 13533116 47 18343581850047006608 13668630 136 18260548917855516490 13685833 64 18335139786926140944 13885169 127 18334857182679389305 14170010 4 18335137626916787368 14251752 14 18202565069054499225 14251764 18 18272653454366544768 14251764 46 17989207040232376535 14933364 13 18113899373179654621 15183329 4 18260259729133054473 15419008 47 17167856469906530445 15690457 1 18201715158691533551 16120349 18 18337951294705823068 17093844 174 14405187266737430947 19489759 90 16845574201409458641 20612939 158 18260271880134099004 21095086 128 18334011723084190699 21150785 3 15791733001180607670 21267235 1 18409451379579690988 21315763 28 18412262848535089373 21792934 111 17846491531197632849 21792961 116 16008749070422388584 221357 26 18040429992899797996 22224240 67 12031782561429897916 22956985 138 17342957940822639558 2297311 6 16081085974673088469 23035841 295 17917711305579663095 23522609 53 17843710943664104897 23536379 177 18412263948073097449 23559900 14 17916010438353627625 23569943 247 17972315119074378402 28498 318 18408319960639665351 29717793 49 18131637794075464108 3004659 81 18407755945840472088 328311 84 18113339721576331411 335352 9 18334861623976085038 34797466 226 15213306318003048990 3545911 37 16877941646383140649 4073 2 18041283291284883842 5104073 3 16916221238457505227 5283156 175 18202002114119990131 559249 180 18272368642448074061 5758199 1 9655570816986988692 59682541 35 12319444511207158982 59755656 215 16950561077877844291 59755656 520 17822288020369090459 6438161 24 17676196954347947938 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 448.38 23.41 1.59 0.85 3.56 0.21 0.02 -8.62 -0.67 -2.11 0.08 0.96 -0.03 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 970.497 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 247.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 22 9 17 5 14 19 7 23 15 3 21 13 8 2 18 16 10 6 20 11 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.34 10 -0.57 11 0.96 12 0.28 13 0.26 14 0.28 15 0.25 16 -0.3 17 0.42 18 0.31 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 1.3 3 -0.34 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.56 5 -0.34 6 -0.36 7 -0.52 8 -0.52 9 0.05 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 3 9 10 15 cation 5 9 10 15 16 18 rings 6 19 20 21 22 23 24 rings 6 5 9 12 13 14 15 rings 25 1 1 0 0 0 0 0 1 1