69232555 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 8 8 8 8 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 14 14 15 15 17 17 18 18 19 20 21 21 21 22 22 22 8 10 16 22 16 19 6 19 28 7 11 9 16 9 12 23 13 24 25 12 26 27 14 15 17 29 18 30 20 31 20 32 21 33 34 35 36 37 38 39 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 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 39 -1.7008 2.2436 3.9302 3.9011 3.7681 2.3936 1.904 -0.3583 0.5282 -2.5501 1.5072 0.1313 -3.9812 -4.6673 -4.6253 2.8034 -5.9977 -5.9557 4.4169 -6.6418 5.9171 3.0333 0.1186 -2.3911 -2.3674 1.8032 -0.498 4.3716 -4.1759 -4.1012 -6.5319 -6.4572 -7.6775 6.3921 6.2328 6.2325 2.4568 3.9589 3.2517 0.1558 3.0387 1.8898 -3.1238 -0.7766 -0.5242 0.7788 -0.0674 1.0071 -0.9881 -1.5986 -1.3704 -0.5368 -0.396 -0.2584 1.9232 0.0233 0.161 -2.0138 0.302 -1.858 4.2327 2.0107 -1.6518 -1.5479 -2.6351 -2.2518 0.0399 -0.6077 -0.3619 0.1336 0.3785 0.6289 -2.8423 -1.2786 -1.3457 5.0292 4.0808 4.5251 0.0691 -0.3705 0.6946 -0.1751 -0.0059 0.0143 0.107 0.0517 0.1257 -0.0108 -0.0597 -0.0408 -0.0097 1.1966 -1.2152 0.1871 1.1974 -1.2143 -0.0943 -0.008 -0.086 -0.3532 0.2118 0.8495 -0.9377 -0.1323 -0.0989 0.0473 2.1425 -2.1616 2.1366 -2.1528 -0.0074 -0.1217 -0.9581 0.8273 -0.8308 -0.9163 0.6782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042067AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18266459794352442482 10595046 47 18199464545169354871 10763959 59 18334289843063683149 10912923 1 17703792548505069131 10937287 8 17690279734830479100 11045977 3 18113624499446547235 11405975 8 18411703218422914315 11545043 162 17531254958991885371 12166972 35 18202281377172914465 12236239 1 17775563139853881031 12403259 415 17822005402819672583 12616971 3 17989210343827072795 13167372 99 18201726107370247433 13533116 47 18202561778692442640 13544592 145 18113338613306184875 13590594 115 18338239245564730104 13760787 5 18272369785173021419 13878862 14 18265029454031026717 13911852 28 18123750846809265078 13955234 65 18338799017516262912 14170010 4 18412260645227260224 14739800 52 17203036508431220648 14790565 3 17616821367352710292 15081414 286 18261113019129705477 15348495 7 18187089498648830715 15475509 35 16805589361870132346 17844677 252 18410296891838181893 1813 80 18129673980488018782 18222031 100 18272368621137183630 20612939 158 18412544327516487077 20645477 70 18410289216140942591 20832881 197 18187363173432370146 21033648 29 17603856802758658599 21033650 10 15481576181443857195 21049683 271 18260841401688040492 21120745 212 16599253660966627931 21267235 1 18340774745116315667 2132832 1 18201442432584499384 21478907 32 18050004394500051418 21709351 56 18340483366461719093 21792961 116 18042965377231487566 22182313 1 18116690998727022652 2297311 6 16733272270757248743 2303208 19 17749680640478487491 23081809 10 17775566460142922371 23559900 14 18409445912139161954 24771293 8 18201708571160871282 25147074 1 18059591156145888569 29717793 49 17775284941836782887 3004659 81 17775011188699580517 3178227 256 18335711519792914146 335352 9 18411700976122983814 350125 39 18411704248761339008 4073 2 18115029722488305243 474 4 18338516464529134457 5104073 3 18339080496988622155 57724786 102 18410299129453021537 59755656 215 18410294744143836300 633830 44 18260819449635462347 67856867 119 18131627911249896083 77188 2 18338518513740211508 8272917 22 18411984701867843900 8863177 126 17968673712566990451 90127 26 17967811661459800801 9841814 1 18186790375545810912 9971528 1 18343013389571338802 9999458 23 18333449854702924822 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 15.27 3.2 0.91 17.46 3.25 0 -3.27 0.1 -8.02 0.37 1.39 0.04 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 900.206 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 32 30 43 66 33 42 21 57 61 51 58 53 47 28 46 19 54 31 44 48 38 11 23 50 27 26 49 40 18 56 41 29 25 52 17 24 15 65 37 35 7 14 55 5 60 22 20 6 12 59 64 62 16 63 8 39 10 4 13 3 36 45 9 34 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 10 0.42 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.63 17 -0.15 18 -0.15 19 0.57 2 -0.43 20 -0.15 21 0.06 22 0.28 23 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.55 6 0.12 7 0.09 8 0.08 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 13 14 15 17 18 20 rings 6 6 7 8 9 11 12 rings 22 0 0 0 0 0 0 0 1 9