62023540 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 8 8 7 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 9 17 20 4 5 7 6 10 9 22 23 8 11 8 24 25 12 13 26 14 27 15 16 14 28 29 18 30 19 31 18 19 32 33 21 34 35 36 37 38 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 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 38 0.4844 -5.5012 2.2743 3.1899 0.8854 4.4039 2.866 4.1844 0.0217 3.0379 5.5223 -1.4395 4.161 5.3851 -1.9855 -2.2586 -4.1692 -3.3503 -3.6234 -6.3703 -7.718 0.8554 0.5162 2.3076 4.9118 2.0888 6.4823 4.0769 6.2443 -1.3861 -1.8552 -3.7706 -4.2205 -5.9885 -6.4862 -8.148 -7.6164 -8.4147 -0.1573 -0.3715 1.0069 -0.0212 0.89 0.5159 2.1721 1.9005 0.2389 -1.3716 -0.3345 0.0784 -2.196 -1.6875 0.522 -0.5162 -0.224 0.3708 -0.6675 -0.3452 0.1969 0.3014 1.9016 3.0968 2.6214 -1.7764 0.0486 -3.2502 -2.3482 0.9887 -0.8752 0.7179 -1.1606 0.31 -1.3629 -0.4208 1.2097 0.2212 -1.4704 0.587 0.2759 0.2612 0.6649 -0.1725 -0.1323 -0.4168 -0.4028 0.595 -0.2791 -0.1416 0.4819 0.0517 1.063 -1.1014 0.3479 1.3078 -0.8567 -0.5443 -0.1183 1.5877 0.8655 -0.1902 -0.7641 0.9299 -0.6131 0.7334 -0.0284 1.8379 -2.0445 2.2478 -1.6181 -1.3374 -0.9329 0.6772 0.2856 -0.961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B2677400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.1616 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.539 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11646440 116 14548741737757972371 11719270 70 17489870419380482303 12107183 9 17836935494534190632 12166972 35 18413107286413998425 12236239 1 18131353016015454737 12616971 3 18202275922775315063 12670546 56 18273777151066129568 13167823 11 18342458161826911526 13533116 47 18411698785552057938 13685833 64 18259704479992938410 13862211 1 17132111369026395669 13914758 101 18339080389972979273 14251752 14 18201434749784551457 14251764 18 17846499244473157288 14294032 229 16987181344093121361 14341114 176 18335143111257455181 14386348 63 17022905652913948914 14573314 32 17748822990742599357 15183329 4 18336261259217846569 17349148 13 17418373597240939445 17844677 252 18260552203526779029 17857418 61 18273493476844428595 1813 80 18338529534367681244 19489759 90 15769779052925626731 20567600 75 17968092002433108031 20645477 70 18260827090492798482 21033648 29 17822558486758935541 21065198 48 18343590620175338720 21267235 1 18341052922438968238 21344244 78 18201424862543126704 221357 26 18186799162590358316 2215653 11 17748825215804748731 2297311 6 16515685524984492303 23081809 10 18060138769577768481 23402539 116 17132110260877568629 23522609 53 17915205566236799817 23536379 177 18408321086649148921 23557571 272 16371001884590523110 23559900 14 18113619040437488945 239999 70 17385725820432037168 29717793 49 18273500065282017308 3004659 81 18201722851320488104 3014965 18 18335978692870965311 3411729 13 16055453154747649128 345986 75 18199176305323786994 34797466 226 16081095878530368214 3633792 109 18335697205610486027 4072396 5 17132114632610736229 4073 2 17968382367354136387 46194498 28 17530686524312317556 465052 167 18342742918427791894 5104073 3 16987997344665638147 5281201 14 17749389252532628404 573450 72 17561083600692294713 59755656 215 17240198812118433259 59755656 520 18411131464372202919 6025842 7 18335424603936242172 8272917 22 18410858771985888086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 16.49 1.66 1.03 20.25 0.07 0.01 -3.17 0.57 -3.37 -0.07 0.62 -0.02 -0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.54 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 72 78 45 10 70 61 2 42 29 8 11 30 62 51 5 69 33 48 71 55 81 52 56 60 15 74 26 39 41 44 31 64 57 53 66 40 9 4 7 25 49 79 86 77 85 19 84 59 82 76 13 67 18 68 37 23 80 75 83 65 24 43 34 14 17 3 73 35 27 38 58 28 16 22 36 20 50 46 47 21 32 63 54 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.05 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.15 5 0.32 7 -0.3 8 -0.15 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 6 7 8 rings 6 12 15 16 17 18 19 rings 6 4 6 10 11 13 14 rings 21 0 0 0 0 0 0 0 1 2