53382850 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 8 7 7 7 6 6 6 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 16 6 16 32 13 18 18 44 45 6 10 11 28 29 14 15 17 12 16 18 12 13 19 14 30 15 31 33 20 34 35 21 22 23 36 24 37 25 38 26 39 24 40 41 27 42 27 43 46 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 39 40 41 42 43 44 45 46 -1.284 -0.8247 -3.6822 -1.3436 1.6035 0.3326 3.9642 -2.7215 -5.1049 2.1594 2.228 -3.9836 -4.9058 3.3397 3.4083 -1.5661 5.189 -2.6261 -6.3962 -6.02 6.4214 5.1375 -7.4927 -7.304 7.6024 6.3184 7.5509 0.376 0.1942 1.6812 1.8051 -1.1053 -4.1026 3.7596 3.8821 -6.5552 -5.8988 6.4796 4.1852 -8.489 -8.1539 8.5621 6.2785 -1.3043 -0.5355 8.4704 1.7288 1.6743 -1.6247 -1.2799 1.7676 2.5392 0.3331 0.4604 0.0914 1.0409 1.7771 0.9098 -1.1858 0.3236 1.0599 1.3216 -0.4103 -0.8039 0.5171 -1.9984 0.2004 -1.7375 -0.3162 -1.5755 -0.516 -2.454 -1.8433 3.0818 3.2873 1.0258 2.3376 1.3059 1.9018 -0.2378 1.0777 1.501 -2.9894 1.2343 -2.2288 0.0161 -2.2323 -0.0406 -3.4874 -2.2096 -0.9556 -2.4012 -1.516 0.7562 0.5813 0.7513 0.5053 0.7141 0.1165 -0.1659 -0.3343 1.5582 -0.7419 -0.5265 0.2304 1.3638 -0.9362 -0.3763 -0.0848 0.3793 -0.689 0.4211 0.1471 -0.5108 -0.4872 0.0686 -0.0468 -0.7046 -0.4728 1.6653 -0.075 2.5341 -1.5714 1.6607 -0.9589 2.1951 -1.915 -1.1248 0.8548 0.4795 -0.6962 -0.7625 0.2296 0.1337 -1.0362 1.1511 0.2346 -0.6239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8EC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.9601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10664100055944176036 10670039 82 17603578604605014237 10674148 151 18261390031561243937 11273773 46 18338234865008954295 11524674 6 17418373619090686823 11578080 2 16662308617801115487 117089 54 17628368074039265182 11724838 91 10879990263949741489 11828532 37 18115600386087198715 12166972 35 18334580156761400356 12592606 108 18343017822610993759 12633257 1 15410606004574740552 12760667 363 18343302557029921553 12895836 83 10737291263713935957 12895837 130 9006471928252964066 13402501 40 18412546500865410614 13533116 47 18059291062459504440 13540713 5 15504319454768660844 13668630 136 18260829306421428199 13673619 4 18410855464534522552 13685833 64 18343301470424080376 13885169 127 18340768152800569145 14178184 131 17987795345140186975 14202776 33 15792282684481388165 14216079 64 18342738507258949871 14420673 8 18409450310839845995 14931854 50 17894344454195986842 15131766 46 15981976124925745233 15183329 4 17748825202835217176 15352257 5 18412263930376529982 15419008 145 11023562242290761214 15419008 91 18262776541446797884 15510800 12 17988088773326938822 17134984 74 18113053827479661498 1768 4 10881688975234012239 18335252 98 18272932714279308274 18643901 69 18187367605933214261 19784866 240 18411141333236299408 20105231 36 17313391154281416099 2026 5 18413106156806230751 20465049 17 18113336427083539578 20501277 279 17703217521768562608 21033650 10 17241043193693333757 21130935 74 18129380574487843995 21150785 3 13479131316067094155 21267235 1 18260550052486167641 21623969 137 17846218826580745342 21682296 61 18341897407313967523 221357 26 18334856117326682754 23522609 53 18125192460871675272 23559900 14 18337387270493619657 23569917 315 18264211495539302395 3004659 81 18113334228207911576 3383291 50 18411698802970090155 3472631 163 10809346641690904416 3627633 1 18339081467377859076 4107672 100 17749666286655859389 437815 12 18411982472637587481 439807 62 18408886200976242326 46194498 28 18040152938024599604 465052 167 18272373104528938677 5104073 3 11167400434792343829 54039377 194 18271812294381808598 5470011 282 18040721372777533462 59682541 35 10591757719292946845 59682541 52 14562804405851681970 59755656 215 18408322164153736018 6138700 20 18408323285392998475 636775 8 18271535204751466534 999808 66 18335147505278115707 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 534.83 23.02 2.42 1.06 0.86 0.15 -0.08 16.12 3.32 1.08 0.02 0.31 -0.29 1.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 284.1 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 13 10 20 5 16 7 15 3 19 11 9 21 6 22 2 4 14 8 17 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.31 14 -0.15 15 -0.15 16 0.54 18 0.41 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.62 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 5 -0.14 6 0.44 8 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 donor 1 4 donor 3 3 4 18 cation 6 17 21 22 25 26 27 rings 6 3 8 9 12 13 18 rings 6 5 7 10 11 14 15 rings 6 9 13 19 20 23 24 rings 27 0 0 0 0 0 0 0 1 9