PC-Compounds ::= { { id { id cid 62278 }, atoms { aid { 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 43, 13, 8, 9, 10, 5, 12, 13, 6, 7, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 11, 36, 37, 14, 38, 16, 17, 15, 18, 19, 20, 39, 40, 21, 41, 22, 42, 24, 44, 25, 45, 46, 47, 48, 23, 49, 23, 50, 51, 26, 52, 26, 53, 54 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 10, bottom 14, below 38, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { 31199, 10, -4 }, { -38498, 10, -4 }, { 11627, 10, -4 }, { -30065, 10, -4 }, { -16107, 10, -4 }, { -10787, 10, -4 }, { -7806, 10, -4 }, { 4246, 10, -4 }, { 7126, 10, -4 }, { 26014, 10, -4 }, { 33869, 10, -4 }, { -33963, 10, -4 }, { -40255, 10, -4 }, { 48779, 10, -4 }, { -54455, 10, -4 }, { -34242, 10, -4 }, { -37065, 10, -4 }, { 54839, 10, -4 }, { 56038, 10, -4 }, { -64897, 10, -4 }, { -37975, 10, -4 }, { -40798, 10, -4 }, { -41252, 10, -4 }, { 68586, 10, -4 }, { 69784, 10, -4 }, { 76059, 10, -4 }, { -15067, 10, -4 }, { -12312, 10, -4 }, { -16084, 10, -4 }, { -10991, 10, -4 }, { -9102, 10, -4 }, { 7608, 10, -4 }, { 6138, 10, -4 }, { 12015, 10, -4 }, { 9196, 10, -4 }, { 29018, 10, -4 }, { 28515, 10, -4 }, { 31308, 10, -4 }, { -55186, 10, -4 }, { -56865, 10, -4 }, { -31827, 10, -4 }, { -36849, 10, -4 }, { 36012, 10, -4 }, { 49099, 10, -4 }, { 51375, 10, -4 }, { -749, 10, -2 }, { -63036, 10, -4 }, { -64815, 10, -4 }, { -38361, 10, -4 }, { -43381, 10, -4 }, { -44173, 10, -4 }, { 7347, 10, -3 }, { 75599, 10, -4 }, { 8676, 10, -3 } }, y { { 1691, 10, -3 }, { -29626, 10, -4 }, { -1892, 10, -4 }, { -748, 10, -3 }, { -10665, 10, -4 }, { -4991, 10, -4 }, { -5454, 10, -4 }, { -7431, 10, -4 }, { -7892, 10, -4 }, { -3862, 10, -4 }, { 2893, 10, -4 }, { 6585, 10, -4 }, { -17423, 10, -4 }, { 942, 10, -4 }, { -11984, 10, -4 }, { 1244, 10, -3 }, { 12878, 10, -4 }, { -10096, 10, -4 }, { 10241, 10, -4 }, { -22981, 10, -4 }, { 25862, 10, -4 }, { 26301, 10, -4 }, { 32794, 10, -4 }, { -11892, 10, -4 }, { 8445, 10, -4 }, { -2622, 10, -4 }, { -21586, 10, -4 }, { 5838, 10, -4 }, { -9482, 10, -4 }, { -10283, 10, -4 }, { 5336, 10, -4 }, { -2639, 10, -4 }, { -18198, 10, -4 }, { -3423, 10, -4 }, { -18671, 10, -4 }, { 685, 10, -4 }, { -14542, 10, -4 }, { -1002, 10, -4 }, { -5719, 10, -4 }, { -5995, 10, -4 }, { 705, 10, -3 }, { 7833, 10, -4 }, { 2077, 10, -3 }, { -17381, 10, -4 }, { 18855, 10, -4 }, { -18644, 10, -4 }, { -29239, 10, -4 }, { -29461, 10, -4 }, { 30907, 10, -4 }, { 31688, 10, -4 }, { 43241, 10, -4 }, { -20513, 10, -4 }, { 15642, 10, -4 }, { -4027, 10, -4 } }, z { { 4594, 10, -4 }, { 274, 10, -4 }, { -5145, 10, -4 }, { -299, 10, -4 }, { -1995, 10, -4 }, { -15152, 10, -4 }, { 9741, 10, -4 }, { -1658, 10, -3 }, { 7492, 10, -4 }, { -6905, 10, -4 }, { 4403, 10, -4 }, { 422, 10, -4 }, { 708, 10, -4 }, { 2728, 10, -4 }, { 1989, 10, -4 }, { 12726, 10, -4 }, { -11263, 10, -4 }, { 8473, 10, -4 }, { -4513, 10, -4 }, { 3178, 10, -4 }, { 1341, 10, -3 }, { -10579, 10, -4 }, { 1758, 10, -4 }, { 693, 10, -3 }, { -6057, 10, -4 }, { -337, 10, -4 }, { -2321, 10, -4 }, { -15814, 10, -4 }, { -23641, 10, -4 }, { 1906, 10, -3 }, { 1114, 10, -3 }, { -25857, 10, -4 }, { -17614, 10, -4 }, { 16181, 10, -4 }, { 7698, 10, -4 }, { -1644, 10, -3 }, { -7465, 10, -4 }, { 14294, 10, -4 }, { 10929, 10, -4 }, { -6847, 10, -4 }, { 21826, 10, -4 }, { -20865, 10, -4 }, { 12116, 10, -4 }, { 14125, 10, -4 }, { -92, 10, -2 }, { 4129, 10, -4 }, { 11969, 10, -4 }, { -565, 10, -3 }, { 23021, 10, -4 }, { -19649, 10, -4 }, { 2293, 10, -4 }, { 11377, 10, -4 }, { -11745, 10, -4 }, { -155, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000F34600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 904246, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40596, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "100830 39 18410009901580384468", "10291535 26 17988365867051794473", "10299344 5 18113618989478162282", "10319926 262 18340757200316973170", "105312 117 17489585636782938580", "10595046 47 18334294297108162650", "10638233 991 17895485825302932812", "11089746 13 17131821046459376864", "11101153 10 18262803011271785589", "11135926 11 13254802296063186612", "11315181 36 18040998457770036127", "11524674 6 16845014618906375967", "11545043 162 18272645766601691946", "11646440 116 16343708750789092778", "12107183 9 17903067842164665842", "12107698 1 18340205292561081905", "12166972 35 18187646959075300476", "12236239 1 18040151829231849115", "12403259 415 17632571673814559424", "12596602 18 18261109673460243496", "12616971 3 14476960129311312920", "13073987 5 18408599275886168594", "13583140 156 18272923916983889687", "13631057 29 18409444826082362507", "14068700 675 18190179165077917503", "14251764 18 18260832613915602094", "14856354 85 18339930427639799591", "15021287 119 17167867456807016692", "15183329 4 18334292042503331952", "15419008 42 17913490147523440734", "15876981 60 18334297582405028693", "17844677 252 18410015472458617176", "19489759 90 18409730668386419067", "20281389 69 18411418410788854760", "21033648 29 17418081114341949976", "21130935 74 18334850594711579210", "21236236 1 18334857216600901013", "21315764 268 18342170124235514688", "22956985 138 17256810525986227739", "23081809 10 17821449054536998478", "23198884 109 18113900481064796482", "23522609 53 17822876190623558444", "23559900 14 18117273872632445939", "23569943 247 16806992248856318082", "249057 25 18113628914419583836", "2838139 119 18130498635562809248", "3633792 109 16878216550202664223", "3663271 9 18333729114045878818", "4197921 191 18261679272144540036", "497634 4 18113611305069468199", "5104073 3 18199476475771507747", "5969126 39 18272642490248611335", "6327066 14 18117834400942438909", "6328613 192 18408888434792136276", "6431902 208 9799395733508607380", "7226269 152 18339642231366259808", "9996256 80 18334857225428439826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 1907, 10, -2 }, { 276, 10, -2 }, { 122, 10, -2 }, { 2865, 10, -2 }, { 11, 10, -1 }, { -17, 10, -2 }, { -142, 10, -2 }, { 185, 10, -2 }, { -645, 10, -2 }, { 27, 10, -2 }, { -43, 10, -2 }, { 24, 10, -2 }, { -48, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1081876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 65, 40, 32, 63, 71, 60, 42, 9, 52, 19, 8, 54, 57, 59, 10, 53, 56, 72, 62, 64, 55, 31, 45, 26, 13, 47, 70, 3, 22, 69, 15, 68, 16, 41, 38, 49, 58, 46, 33, 7, 34, 24, 20, 35, 18, 61, 44, 51, 14, 66, 4, 37, 2, 50, 43, 73, 12, 21, 30, 25, 28, 48, 67, 11, 29, 23, 39, 27, 5, 6, 36, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "10 0.27", "11 0.42", "12 0.12", "13 0.57", "14 -0.14", "15 0.06", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "4 -0.48", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 20 hydrophobe", "1 3 cation", "6 12 16 17 21 22 23 rings", "6 14 18 19 24 25 26 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }