5320438 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 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 9 15 22 10 30 16 31 11 21 23 8 10 11 14 12 13 15 13 17 18 24 16 25 16 19 26 20 27 21 28 21 29 32 33 34 35 36 37 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 0.1649 -5.3495 -3.9183 -4.0512 -1.5508 6.4798 -1.8525 -1.2011 0.9287 -3.2473 -1.0458 2.3844 0.4192 -1.9428 -3.9867 -3.3361 3.2255 2.9267 4.6004 4.3016 5.1384 -6.0509 6.9632 1.0186 -1.4312 2.8434 2.298 5.2471 4.6531 -3.2993 -3.4357 -5.4627 -6.9606 -6.3478 6.5663 6.7757 8.0495 0.6358 0.371 -1.9513 2.8051 -3.0497 0.3935 -0.7093 0.5194 -0.5203 -0.7677 -1.9384 -0.2811 -1.7595 1.7 0.4147 1.646 -1.2294 0.8951 -1.0028 1.1215 0.1726 0.9187 1.6161 -2.6608 2.6565 -2.1471 1.6474 -1.7432 2.0543 -2.6965 3.5552 0.8743 0.3292 1.9493 2.4855 1.6707 1.6255 0.0204 -0.1704 -0.2603 0.015 -0.2478 0.2236 -0.1236 -0.0303 -0.0317 -0.1714 -0.1693 0.0348 -0.1149 0.0162 -0.1252 -0.0315 0.6221 -0.4889 0.6854 -0.4257 0.1615 0.9431 -0.3311 -0.168 0.0894 1.0611 -0.9593 1.1483 -0.8533 -0.2854 0.081 1.8665 1.0908 0.7294 0.204 -1.4088 -0.1949 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00512EF600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.2632 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.701 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261117361551982169 10411042 1 17762899166631306455 10493431 412 18341338795330087377 10595046 47 18335980947897451250 106641 1 18409740573672728537 10730089 173 18412546526698076100 10906281 52 18272385169060112451 11578080 2 13684923526856126569 12107183 9 17902784172776061042 12236239 1 18187361056604018106 12390115 104 18129393613486432089 12403814 3 17894627033232168861 12596602 18 17458343026611585112 12788726 201 17703231706922070856 12916748 109 18411142402608828748 13140716 1 18339366379007492129 13533116 47 17846498068058696278 13785724 45 17617091405021779930 14251764 18 18409729586350027003 14341114 176 18333735680423185138 14790565 3 18411141298871338249 15042514 8 18337393872090429683 15196674 1 18410009910396873538 17980427 23 18336829783231606436 1813 80 16515689892903195374 20281389 69 18407757032841991104 20645477 56 18412824689759025410 20645477 70 16558480690954666126 21065198 48 18333443240838202986 21236236 1 18341893034852812799 21267235 1 18335990787182405146 22224240 67 18412549795674467579 23402539 116 18342451569046785879 23559900 14 18272364334680538840 3004659 81 18410013192411413594 335352 9 18411980295574380797 34797466 226 17918000498992698916 350125 39 18410292527413073737 3545911 37 18411419505915493532 4073 2 17968383437703066674 4214541 1 18410009944719506804 474 4 17531249517378986908 474229 33 18410856543114204011 5104073 3 18333445431255492514 542803 24 18201717349599302668 59682541 35 18334867134419145897 59755656 215 18342746174619612030 6327066 14 18190734242198582021 67856867 119 18189618413805243604 9709674 26 18412268337224290622 9981440 41 18335704927266119179 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 438.11 14.63 2.37 0.71 11.49 0.49 -0.06 -7.1 -1.33 -1.69 0.16 0.02 0 -0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 969.028 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 5 2 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.08 11 0.47 12 0.03 13 -0.14 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.53 5 -0.57 6 -0.36 7 0.09 8 0.08 9 0.05 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 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 1 7 8 9 11 13 rings 6 12 17 18 19 20 21 rings 6 7 8 10 14 15 16 rings 23 0 0 0 0 0 0 0 1 12