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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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -1.4352 2.1284 -0.3002 6.4689 -5.0789 -7.158 0.8539 1.8966 -0.5421 3.3145 -1.1395 3.7809 1.3733 1.3013 -2.2646 -0.5754 2.7361 -0.0585 4.4465 -1.6521 4.1741 3.2392 -1.6552 4.8064 5.2236 -3.5761 -4.5991 -3.8543 -5.7837 -6.0708 0.6907 2.046 4.6832 0.6819 1.4232 1.1887 -2.468 0.3778 -0.8061 3.0801 2.6342 4.2145 5.353 -2.3702 -1.1596 3.2965 4.5642 4.1821 2.4491 3.0645 -0.8461 -2.4047 -2.0982 5.6339 3.9612 5.3863 -1.2211 1.7823 6.725 -4.3983 -3.2297 -6.5586 -1.5497 2.7532 2.9573 -0.7932 -1.553 -1.2806 -0.7883 0.3261 -0.5419 0.0155 0.8594 -1.4227 -2.1967 1.7023 0.9762 -0.6661 -2.4901 1.9251 0.9967 0.3052 -1.518 0.1126 1.0764 0.9242 -0.4863 0.3351 1.1496 -0.9554 0.6282 -0.8011 -0.7903 0.3308 -1.6682 -2.9621 -2.3289 1.8192 2.0236 -0.3872 -1.6838 -3.4743 -2.5723 2.0286 0.7621 -0.1796 1.0726 -1.3899 -2.5252 -0.2098 -0.5071 1.1431 1.0072 0.3361 2.0731 1.6189 1.2556 -0.5252 -2.4013 3.5873 -1.6883 2.1998 -1.7017 1.2345 -0.465 -0.1623 0.6426 0.7631 0.364 -0.514 -0.6001 -0.271 0.0382 -0.9237 -0.2349 -0.5146 -0.2496 -0.638 0.8381 1.5755 -0.8592 0.0131 -0.4958 2.0769 0.9805 -2.471 -1.6657 0.9866 1.3874 0.4839 -0.1184 0.6946 -0.4522 -0.209 -1.6863 0.8149 -1.0935 -0.6194 0.8365 -1.7194 1.0974 2.0358 1.91 -0.5178 -1.9478 -0.7711 -1.0727 2.7471 2.6894 1.6229 1.1749 -2.9288 -2.9013 -2.798 -2.4004 -1.9617 -1.774 1.1757 1.5992 2.4702 -0.0502 -0.5233 1.0437 -0.3019 1.1612 -0.9065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000274300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.1188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.227 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18341037598085015792 10674148 151 8358259263915048426 10906281 52 18262257554777760648 10930396 42 18043785746023324176 11488393 25 11603638175229591737 11578080 2 17416105210195577161 11719270 70 18411978061674824687 11796584 16 16370730339630974562 11828532 37 16226621800934579923 12166972 35 17894912906529729684 12236239 1 18113617884742912115 12516196 113 18202565081791428721 12553582 1 18194147194667211920 12596602 18 17060624382367866467 12788726 201 18270976682297813024 13140716 1 18268707380528637504 13224815 77 18337681832314081414 13782708 43 17241343485554154651 13862211 1 18410292514754596379 15183329 4 15574710283677820395 15788980 27 17095248012221539745 15927050 60 17694499652210515436 16728300 4 17534595168017246714 17349148 13 18114189605267452124 17492 89 18123749755876885966 17857418 61 18409730681766998167 17980427 23 17203058413207619465 18222031 100 18272099283246928118 18393751 57 18057863884536531026 1979834 28 18131917044195954790 200 152 18272936016407642829 20028762 73 18343584036091253030 20465049 17 10015585034545925504 20511986 3 18336815429952257031 21267235 1 18411140208587584742 21285901 2 17895196571591537127 21304304 249 18261390023551720082 22149856 69 18130242488546118875 23559900 14 18410860966339564888 23569917 315 18272094876923070318 3004659 81 18041003925321575670 3009799 131 18335413544157961009 34797466 226 16845577538593759665 3680242 22 18335424534435965922 4325135 7 17917989481668276870 4340502 62 17561360690760837654 439807 62 18266177430708424599 474113 269 17387389286820006210 5104073 3 18128826252575042547 5283173 99 18042401344566207229 58260988 393 16343709806855091218 59755656 215 18410016499104026926 6004065 56 18341043137865294441 633830 44 10665525070374608154 8988823 20 18335700576590595012 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.17 13.33 2.31 1.5 9.81 0.42 0.08 -4.16 -0.69 -0.71 0.14 -0.97 0.04 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1269.873 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 6 15 17 12 16 11 23 21 3 18 4 10 9 22 14 2 7 13 19 20 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 11 0.06 14 0.34 15 0.14 18 0.45 2 -0.68 25 0.28 26 -0.14 27 -0.15 28 -0.07 29 -0.14 3 -0.57 30 0.71 4 -0.68 5 -0.23 57 0.4 58 0.4 59 0.4 6 -0.57 60 0.15 61 0.15 62 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 acceptor 5 9 11 15 16 20 rings 6 10 12 19 21 24 25 rings 6 5 26 27 28 29 30 rings 6 7 8 10 12 13 17 rings 6 7 8 9 11 14 18 rings 30 9 7 2 0 0 0 0 1 4