60189438 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 46 47 48 49 50 51 52 53 54 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 27 27 27 14 49 15 16 19 8 11 16 12 13 19 15 17 37 9 12 28 10 14 29 11 15 30 13 31 32 33 18 34 35 22 20 21 36 25 38 26 24 41 42 23 39 40 27 43 44 24 45 48 46 47 26 50 51 52 53 54 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 5 9 12 28 1 1 9 8 14 10 29 2 1 10 9 11 15 30 1 1 11 5 13 10 31 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 42 43 44 45 46 47 48 49 50 51 52 53 54 2.1261 -1.6432 2.3086 2.0139 1.8175 1.2601 -2.4597 2.1448 0.8896 -0.2107 0.4236 2.2872 0.3832 1.1239 -1.5022 2.6536 -3.7811 -0.4761 1.2621 -4.3688 -4.7826 4.0604 -5.228 -4.923 -0.5272 0.2764 4.8717 3.0672 0.6657 -0.4186 0.0223 3.2518 2.2882 0.2085 1.4557 -3.7217 -2.2491 -1.1594 -4.3728 -5.6502 -5.1942 -3.645 4.0309 4.5227 -4.67 -5.813 -4.1768 -6.2912 2.2575 -1.2448 0.2436 4.9222 5.8963 4.4481 2.7825 0.3584 0.8592 -3.5245 0.7782 -1.64 0.5544 0.7153 1.3114 1.2257 0.3834 -0.7772 -1.1122 2.7624 0.6738 0.9861 0.0281 -1.9174 -3.0022 -0.6042 1.1306 1.4042 1.6703 0.5722 -3.3211 -3.8589 1.5614 1.2466 0.7376 2.2313 0.6281 -1.1441 -0.9473 3.1952 3.3784 -0.6983 0.9074 -1.5378 1.9198 0.6996 -1.2724 -1.1858 2.3538 0.6433 2.5789 0.2853 0.9302 1.9315 3.7112 -3.9327 -4.9152 0.6237 1.8599 2.329 2.9285 2.1217 -2.8447 1.6981 -0.5921 0.5391 -0.0495 0.8262 1.5093 0.4218 -0.6975 1.1578 -0.4217 1.93 0.9432 -1.6688 0.1882 -1.0671 0.8758 -1.067 0.5116 -1.3296 -0.8465 -1.8657 -0.7652 0.1572 -2.5931 1.0726 2.4163 0.0288 -1.6871 0.7826 2.2412 2.3464 1.0873 1.0059 -0.9787 -1.8184 1.15 1.0266 -0.7916 -1.6454 -0.7851 -0.6927 -1.1002 -2.4348 -2.5846 -0.8378 3.1847 -1.3005 0.3962 -3.1574 -2.3491 -3.2499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966AFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17768490080336510736 108634 29 17697584851409085807 1100329 8 18127948941069944482 11578080 2 17193230106078540184 12293681 160 18200330878369461296 12553582 1 17914335676423781651 13004483 165 17187826638178603563 13134695 92 18123729994784286265 13149001 5 17985847044699735400 133893 2 17973464125398155778 14863182 85 18199742557685714586 15163728 17 17097244737848015285 15775530 1 17482559980930739536 16945 1 17970084265678297874 18186145 218 18059855108309970329 21421861 104 17982182119209716521 21756936 100 16228314026439121028 21860390 5 16732706047215718367 22182313 1 17341539900980965832 22393880 68 18130780188233592221 23419403 2 15318187658245276290 23559900 14 18115016395151706755 238 59 18412552015597657011 239999 70 17560509703384538349 298252 57 17750815400591748564 3633792 109 18335996259909854628 3759504 43 18042700574689546222 394222 165 18187089429486391434 404807 14 14905130732589373108 404807 78 17825675723385241131 44802255 64 17317367035266236894 46194498 28 17896313611402763263 53917941 68 18045508766426668468 59755656 520 18050888573414886134 6443956 14 17908972224058811491 6669772 16 18059283392243661568 81228 2 17475802429652942307 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.23 8.23 3.79 2.46 9.45 4.31 -0.18 -5.83 -5.54 -2.18 1.54 -2.34 -1.62 -1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.661 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 21 25 9 32 20 14 19 12 26 28 6 30 33 8 31 15 23 13 17 5 22 11 3 7 18 24 10 4 27 2 29 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.68 10 0.06 11 0.44 12 0.3 13 -0.03 14 0.28 15 0.57 16 0.57 17 0.3 18 -0.15 19 0.62 2 -0.57 22 0.06 25 -0.15 26 -0.14 3 -0.57 37 0.37 38 0.15 4 -0.57 49 0.4 5 -0.66 50 0.15 51 0.15 6 -0.47 7 -0.73 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 17 20 21 23 24 rings 6 6 13 18 19 25 26 rings 8 5 6 8 9 10 11 12 13 rings 27 4 4 0 0 0 0 0 1 2