24982824 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 55 56 57 58 59 60 61 8 8 8 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 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 30 30 31 32 33 33 33 14 21 13 31 33 6 7 8 9 10 13 9 34 35 10 36 37 11 12 38 39 40 41 42 15 17 16 18 14 19 22 43 23 44 24 45 25 46 20 26 21 29 30 27 47 28 48 27 49 28 50 51 52 53 54 55 31 56 32 57 32 58 59 60 61 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 3.2258 1.7306 7.8221 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-1.3387 0.9493 -0.5587 -0.2714 0.9386 0.5679 -1.1238 -1.2541 1.1768 -1.7383 -0.3009 0.1401 -0.8993 1.5774 -0.2809 0.9352 -2.1148 -1.1948 -0.1498 0.7073 -0.7171 -1.6109 1.7496 0.3287 1.1666 2.2524 1.1934 -2.3403 -2.0974 1.7832 1.3132 -1.9308 -1.9324 2.1617 -1.9757 -1.5556 -2.6241 -0.2347 0.3174 -1.8394 2.5205 1.397 -2.4448 -1.9958 -2.8919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D352800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.4743 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267861855897487121 10119406 146 18129948867011108487 10165383 225 18337390428048865229 10369192 42 14418138379176465907 10391435 84 18273207600338376354 11136131 41 17334233230099102481 11443803 9 15338012850354359971 11524674 6 17775279452926750655 117089 54 18268155429702585998 11796584 16 18412262826885965174 11991303 11 18259976064667268901 12643181 29 18342453721094497554 13540713 4 18128520751746775113 13690498 29 18334857272768194575 13761468 95 17533205368024064629 13782708 43 17844525720381848175 14118638 360 18196930200072798325 14150022 121 10665228130017399367 14294032 229 17981051803682244896 14347332 77 18195799885656961079 14420673 8 18342741827643073111 15064986 266 18114753732406065539 15082195 135 17752479025930014797 15183329 4 18335980861645229684 15230672 131 18262514788811788506 15250474 111 18114444743394545283 15361156 5 17967259697299311240 15392192 29 18130801026966662080 15510800 12 17561374963169083118 1577012 14 18040996242121208434 15927050 60 18338226082460768995 19311894 1 18412258463616372617 21772528 278 16226057664926646635 23516275 137 17825403881017759226 23559900 14 18343014476087327426 23576562 1 18187927330625380621 249057 3 18335979792462006661 3004659 81 18408322168875782768 335352 9 18412539882442061853 335507 130 18041849531320422904 3383291 50 17561358496744628327 3610482 184 17822303395950459967 4058900 60 18193555555192518697 4073 2 18263357152405278752 4098825 35 18040442105066210396 4107672 100 18187367601828365325 439807 62 18336548334283681107 44062 13 18411132567608468153 484985 159 17988654021114016107 49967989 163 18271538498437494124 5104073 3 18130504257611138337 513202 73 18267305516421031979 5265222 85 18186810200634969794 563151 40 18113901542359874131 58902169 19 17676493822255299838 59755656 215 18270960124987026252 59755656 520 18409719652913552413 613672 6 17489315174187049788 6371009 1 10087628312893614003 6698420 124 18201157668691579081 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 651.55 21.21 4.25 1.52 24.63 3.11 0.31 5.68 6.64 -8.32 0.24 1.38 0.1 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1431.227 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 41 52 29 40 6 9 28 5 32 57 48 12 19 22 30 42 10 13 49 35 46 53 38 62 20 7 59 24 17 56 36 58 26 39 47 18 11 60 34 43 25 16 31 8 50 27 37 51 54 45 23 55 33 15 21 44 3 14 61 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.28 10 0.3 11 -0.14 12 -0.14 13 0.71 14 0.05 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.57 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.28 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 7 0.27 8 0.56 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 14 19 20 21 rings 6 11 15 17 22 24 27 rings 6 12 16 18 23 25 28 rings 6 20 21 29 30 31 32 rings 6 4 5 6 7 9 10 rings 33 0 0 0 0 0 0 0 1 1