PC-Compounds ::= { { id { id cid 7313126 }, 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 }, element { br, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 13, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 10, 14, 15, 10, 12, 14, 13, 22, 23, 14, 15, 32, 10, 11, 15, 11, 16, 17, 27, 20, 21, 18, 19, 18, 28, 19, 29, 30, 31, 24, 33, 25, 34, 35, 36, 37, 38, 39, 40, 26, 41, 26, 42 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 15, right 11, rtop 9, rbottom 27, parity same, type planar } }, 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 }, conformers { { x { { -47107, 10, -4 }, { 106, 10, -3 }, { -40925, 10, -4 }, { -3916, 10, -4 }, { -20339, 10, -4 }, { 5188, 10, -3 }, { -22203, 10, -4 }, { -402, 10, -4 }, { 22859, 10, -4 }, { -6245, 10, -4 }, { 1294, 10, -3 }, { -26681, 10, -4 }, { 4217, 10, -3 }, { -28733, 10, -4 }, { -8634, 10, -4 }, { 27446, 10, -4 }, { 28075, 10, -4 }, { 37053, 10, -4 }, { 37681, 10, -4 }, { -1983, 10, -3 }, { -3952, 10, -3 }, { 61178, 10, -4 }, { 52594, 10, -4 }, { -25938, 10, -4 }, { -45627, 10, -4 }, { -38836, 10, -4 }, { 17364, 10, -4 }, { 23543, 10, -4 }, { 24709, 10, -4 }, { 40242, 10, -4 }, { 41547, 10, -4 }, { -28236, 10, -4 }, { -10161, 10, -4 }, { -44947, 10, -4 }, { 69936, 10, -4 }, { 64924, 10, -4 }, { 56445, 10, -4 }, { 57788, 10, -4 }, { 42614, 10, -4 }, { 58094, 10, -4 }, { -20586, 10, -4 }, { -55607, 10, -4 } }, y { { 47458, 10, -4 }, { 175, 10, -3 }, { -18716, 10, -4 }, { -45189, 10, -4 }, { -7525, 10, -4 }, { 18061, 10, -4 }, { -31267, 10, -4 }, { -21608, 10, -4 }, { -12499, 10, -4 }, { -794, 10, -3 }, { -22939, 10, -4 }, { 5507, 10, -4 }, { 783, 10, -3 }, { -18952, 10, -4 }, { -33862, 10, -4 }, { -6932, 10, -4 }, { -7747, 10, -4 }, { 3181, 10, -4 }, { 2367, 10, -4 }, { 16397, 10, -4 }, { 6914, 10, -4 }, { 19454, 10, -4 }, { 274, 10, -2 }, { 28938, 10, -4 }, { 19454, 10, -4 }, { 30467, 10, -4 }, { -32876, 10, -4 }, { -10416, 10, -4 }, { -11912, 10, -4 }, { 7305, 10, -4 }, { 568, 10, -3 }, { -39442, 10, -4 }, { 1567, 10, -3 }, { -1041, 10, -4 }, { 25348, 10, -4 }, { 9714, 10, -4 }, { 24575, 10, -4 }, { 22916, 10, -4 }, { 30637, 10, -4 }, { 3645, 10, -3 }, { 37387, 10, -4 }, { 20523, 10, -4 } }, z { { -538, 10, -4 }, { 3155, 10, -4 }, { -2822, 10, -4 }, { -53, 10, -4 }, { 0, 10, 0 }, { 275, 10, -4 }, { -124, 10, -4 }, { 295, 10, -4 }, { -2, 10, -4 }, { 1091, 10, -4 }, { -95, 10, -4 }, { -121, 10, -4 }, { 182, 10, -4 }, { -886, 10, -4 }, { 65, 10, -4 }, { -12025, 10, -4 }, { 12113, 10, -4 }, { -11933, 10, -4 }, { 12205, 10, -4 }, { -5333, 10, -4 }, { 4966, 10, -4 }, { -10755, 10, -4 }, { 11337, 10, -4 }, { -5459, 10, -4 }, { 4838, 10, -4 }, { -374, 10, -4 }, { -624, 10, -4 }, { -21563, 10, -4 }, { 21584, 10, -4 }, { -21463, 10, -4 }, { 21801, 10, -4 }, { -477, 10, -4 }, { -10189, 10, -4 }, { 9947, 10, -4 }, { -7814, 10, -4 }, { -14104, 10, -4 }, { -19198, 10, -4 }, { 19871, 10, -4 }, { 14503, 10, -4 }, { 8522, 10, -4 }, { -9721, 10, -4 }, { 9013, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "006F96E600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1113363, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45671, 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 { "10319926 262 18341036524416966792", "10411042 1 17617943972613812159", "10498660 4 18343024389199193016", "10615611 76 17459485509962203132", "10670039 82 18336267946476710412", "10675989 125 17981322287763337272", "10871710 139 18411696625822090887", "10937287 8 18338797801913650789", "11059048 146 17840319817168888752", "11059845 2 18194090016400324744", "11135609 187 18263629707357778109", "12107183 9 18190728757878350802", "12173636 292 18410009918828650511", "12390115 104 18270975599501129161", "12788726 201 18264481952753143939", "13140716 1 18191303784441291243", "138480 1 17257652214568316391", "13944108 23 17617666449460421980", "13965767 371 17896877660429988004", "14251764 75 18269562637113790881", "14468879 13 18189346688424757553", "14739800 52 18194945552432281464", "14790565 3 18196374710958033849", "14848178 96 18125720089245519777", "15961568 22 17259894643048335152", "16087824 20 18339922740925219391", "16988056 13 16967720867984643085", "19427546 62 18048878499146470025", "20101258 96 17831870418169892307", "20715895 44 18122617249988394113", "21033650 10 18117296924581746998", "21133410 127 17824550660633369620", "21756936 100 18342448288440786428", "21796203 349 17323270433244451371", "23227448 37 18412263956082958917", "23557571 272 18200323246249083780", "23559900 14 18129381506348326798", "283562 15 18410007776146689851", "350125 39 18411982503198087833", "376196 1 18339923693178408927", "508706 21 18198615726034544136", "5104073 3 18187647959707183248", "6036956 94 17972603465967269693", "633830 44 18127686037415504229", "6700243 42 17334540405927484238", "7064713 232 18334295340358123356", "7808743 9 18409450327813973864", "9849439 229 18338510833700655721", "9981440 41 18335139765478075195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50846, 10, -2 }, { 1197, 10, -2 }, { 546, 10, -2 }, { 99, 10, -2 }, { 608, 10, -2 }, { 64, 10, -2 }, { -2, 10, -2 }, { -1593, 10, -2 }, { 0, 10, 0 }, { -461, 10, -2 }, { 7, 10, -2 }, { 115, 10, -2 }, { -35, 10, -2 }, { 14, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1093301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2867, 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 "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "36", "1 -0.11", "10 0.62", "11 -0.18", "12 0.12", "13 0.1", "14 0.69", "15 0.62", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.37", "23 0.37", "24 -0.15", "25 -0.15", "26 0.11", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "4 -0.57", "41 0.15", "42 0.15", "5 -0.24", "6 -0.84", "7 -0.49", "8 0.03", "9 0.03" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "6 12 20 21 24 25 26 rings", "6 5 7 8 10 14 15 rings", "6 9 13 16 17 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }