PC-Compound ::= { id { id cid 4485479 }, 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 }, element { o, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 27, 27, 27 }, aid2 { 14, 27, 6, 6, 12, 15, 15, 39, 40, 24, 26, 9, 10, 12, 11, 13, 14, 16, 17, 18, 19, 15, 26, 20, 23, 28, 21, 29, 22, 30, 31, 32, 33, 25, 34, 24, 35, 24, 36, 25, 37, 38, 41, 42, 43 }, order { single, single, single, double, single, double, single, single, single, single, triple, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 12462, 10, -4 }, { -54972, 10, -4 }, { -53603, 10, -4 }, { 35369, 10, -4 }, { 32319, 10, -4 }, { -48277, 10, -4 }, { -2393, 10, -4 }, { 16275, 10, -4 }, { 7633, 10, -4 }, { 11241, 10, -4 }, { -6672, 10, -4 }, { 29889, 10, -4 }, { 12991, 10, -4 }, { 9508, 10, -4 }, { 26752, 10, -4 }, { 8145, 10, -4 }, { -14313, 10, -4 }, { -12816, 10, -4 }, { 39693, 10, -4 }, { 4656, 10, -4 }, { -281, 10, -2 }, { -26605, 10, -4 }, { 3294, 10, -4 }, { -34247, 10, -4 }, { 155, 10, -3 }, { 4467, 10, -4 }, { 25754, 10, -4 }, { 9453, 10, -4 }, { -968, 10, -3 }, { -7012, 10, -4 }, { 37868, 10, -4 }, { 39548, 10, -4 }, { 4986, 10, -3 }, { 3262, 10, -4 }, { -33735, 10, -4 }, { -31048, 10, -4 }, { 875, 10, -4 }, { -2229, 10, -4 }, { 42421, 10, -4 }, { 27031, 10, -4 }, { 31762, 10, -4 }, { 30469, 10, -4 }, { 25235, 10, -4 } }, y { { -17977, 10, -4 }, { 143, 10, -3 }, { -634, 10, -4 }, { 13412, 10, -4 }, { 36731, 10, -4 }, { 1287, 10, -4 }, { 42925, 10, -4 }, { -1416, 10, -4 }, { 9427, 10, -4 }, { -15004, 10, -4 }, { 7364, 10, -4 }, { 1079, 10, -4 }, { 22283, 10, -4 }, { -22803, 10, -4 }, { 23719, 10, -4 }, { -20174, 10, -4 }, { 7508, 10, -4 }, { 5215, 10, -4 }, { -10088, 10, -4 }, { -3583, 10, -3 }, { 5505, 10, -4 }, { 3211, 10, -4 }, { -33202, 10, -4 }, { 3354, 10, -4 }, { -4103, 10, -3 }, { 3372, 10, -3 }, { -20012, 10, -4 }, { -14219, 10, -4 }, { 9175, 10, -4 }, { 5096, 10, -4 }, { -18595, 10, -4 }, { -13589, 10, -4 }, { -6589, 10, -4 }, { -41986, 10, -4 }, { 5678, 10, -4 }, { 1567, 10, -4 }, { -37251, 10, -4 }, { -51172, 10, -4 }, { 37323, 10, -4 }, { 44543, 10, -4 }, { -11062, 10, -4 }, { -28831, 10, -4 }, { -21591, 10, -4 } }, z { { 19738, 10, -4 }, { -943, 10, -3 }, { 12382, 10, -4 }, { -2888, 10, -4 }, { -48, 10, -3 }, { 1183, 10, -4 }, { 2265, 10, -4 }, { -3104, 10, -4 }, { -1533, 10, -4 }, { -4085, 10, -4 }, { -839, 10, -4 }, { -3718, 10, -4 }, { -647, 10, -4 }, { 733, 10, -3 }, { -137, 10, -3 }, { -16649, 10, -4 }, { -12507, 10, -4 }, { 11497, 10, -4 }, { -5394, 10, -4 }, { 6175, 10, -4 }, { -11838, 10, -4 }, { 12167, 10, -4 }, { -17801, 10, -4 }, { 498, 10, -4 }, { -639, 10, -3 }, { 967, 10, -4 }, { 24472, 10, -4 }, { -25653, 10, -4 }, { -22204, 10, -4 }, { 20692, 10, -4 }, { 1148, 10, -4 }, { -15772, 10, -4 }, { -3274, 10, -4 }, { 15021, 10, -4 }, { -21132, 10, -4 }, { 2195, 10, -3 }, { -27585, 10, -4 }, { -7287, 10, -4 }, { -959, 10, -4 }, { -4155, 10, -4 }, { 22708, 10, -4 }, { 20014, 10, -4 }, { 35288, 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 "0044716700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1125049, 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 { 50828, 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 { "1100329 8 18338509863417387096", "11578080 2 16447858666748333270", "12156800 1 17407927326175546659", "12236239 1 17489314104566171533", "12553582 1 18340477851618202975", "12788726 201 16967474590385995063", "13083527 12 18117544146376770146", "13140716 1 18410012173628256866", "13149001 5 18053410926298971820", "13911987 19 18262537951886362316", "14844126 61 16389874688212885467", "14955137 171 18263914459056782370", "16728300 4 17534590787081415928", "16945 1 18338805503159355750", "17138139 8 17341506886005283807", "17492 54 18337128803756369278", "19591789 44 18410856594094603718", "20028762 73 18202561791267076455", "20645477 70 18410289199435424605", "20739085 24 18338254707442006473", "20905425 154 17970343711677933324", "21197605 99 18050584125191879171", "21421861 104 18047764697582258481", "229495 10 17386826371310543478", "23184049 29 17615409160234718887", "23419403 2 17614898145458598026", "23558518 356 17398945467354666008", "238 59 18410013277640489355", "283562 15 18197509437254323384", "3060560 45 18412545405358216742", "3178227 256 18336276681875473618", "3383291 50 18265904554198452070", "350125 39 17042893958533045376", "4340502 62 18339370772579785203", "484985 159 14211761996463722698", "6443956 14 18337963294031883269", "6669772 16 18410017654613558678", "70251023 43 18053118236999146487", "81228 2 17182489036752016524", "8272917 22 18342750581002706741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51812, 10, -2 }, { 679, 10, -2 }, { 495, 10, -2 }, { 156, 10, -2 }, { 1005, 10, -2 }, { 52, 10, -2 }, { -5, 10, -1 }, { 119, 10, -2 }, { -47, 10, -2 }, { -372, 10, -2 }, { 42, 10, -2 }, { -18, 10, -2 }, { -13, 10, -1 }, { -44, 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 { 1145802, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2763, 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 { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.36", "12 0.17", "13 0.07", "14 0.08", "15 0.41", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.52", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.13", "25 -0.15", "26 0.48", "27 0.28", "28 0.15", "29 0.15", "3 -0.52", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.62", "40 0.4", "5 -0.9", "6 0.91", "7 -0.56" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 5 donor", "1 7 acceptor", "3 4 5 15 cation", "6 10 14 16 20 23 25 rings", "6 11 17 18 21 22 24 rings", "6 4 8 9 12 13 15 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }