PC-Compounds ::= { { id { id cid 71464726 }, 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, 55 }, element { s, p, o, o, c, c, c, c, c, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 27, 28, 28, 30, 31, 31, 31 }, aid2 { 30, 5, 6, 7, 8, 29, 31, 29, 9, 12, 10, 13, 11, 14, 15, 16, 17, 32, 18, 33, 19, 34, 20, 35, 21, 36, 22, 37, 26, 38, 39, 40, 23, 41, 24, 42, 25, 43, 23, 44, 24, 45, 25, 46, 47, 48, 49, 27, 50, 28, 51, 29, 30, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 8, lbottom 38, right 26, rtop 27, rbottom 50, parity any, type planar }, planar { left 27, ltop 26, lbottom 51, right 28, rtop 29, rbottom 30, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -54252, 10, -4 }, { 18198, 10, -4 }, { -6661, 10, -3 }, { -5753, 10, -3 }, { 10977, 10, -4 }, { 25736, 10, -4 }, { 28104, 10, -4 }, { 4586, 10, -4 }, { 13918, 10, -4 }, { 19529, 10, -4 }, { 23386, 10, -4 }, { 2317, 10, -4 }, { 3791, 10, -3 }, { 40667, 10, -4 }, { -8281, 10, -4 }, { 6159, 10, -4 }, { 8199, 10, -4 }, { 25497, 10, -4 }, { 31229, 10, -4 }, { -3403, 10, -4 }, { 43878, 10, -4 }, { 48511, 10, -4 }, { -462, 10, -4 }, { 37671, 10, -4 }, { 43792, 10, -4 }, { -20207, 10, -4 }, { -32723, 10, -4 }, { -45073, 10, -4 }, { -56921, 10, -4 }, { -45938, 10, -4 }, { -78863, 10, -4 }, { 20561, 10, -4 }, { 10082, 10, -4 }, { 13604, 10, -4 }, { -665, 10, -4 }, { 42789, 10, -4 }, { 44564, 10, -4 }, { -7834, 10, -4 }, { 15678, 10, -4 }, { -2035, 10, -4 }, { 10472, 10, -4 }, { 20668, 10, -4 }, { 27525, 10, -4 }, { -10255, 10, -4 }, { 53347, 10, -4 }, { 58264, 10, -4 }, { -4943, 10, -4 }, { 42314, 10, -4 }, { 49883, 10, -4 }, { -2058, 10, -3 }, { -31732, 10, -4 }, { -40235, 10, -4 }, { -85759, 10, -4 }, { -83327, 10, -4 }, { -77101, 10, -4 } }, y { { 20598, 10, -4 }, { 6, 10, -3 }, { 2352, 10, -4 }, { -18364, 10, -4 }, { -1988, 10, -4 }, { -14512, 10, -4 }, { 14535, 10, -4 }, { 289, 10, -3 }, { -13314, 10, -4 }, { -21621, 10, -4 }, { 26803, 10, -4 }, { 7722, 10, -4 }, { -18935, 10, -4 }, { 13723, 10, -4 }, { -3003, 10, -4 }, { 1043, 10, -3 }, { -14932, 10, -4 }, { -33154, 10, -4 }, { 38259, 10, -4 }, { 6104, 10, -4 }, { -30468, 10, -4 }, { 25178, 10, -4 }, { -5223, 10, -4 }, { -37577, 10, -4 }, { 37447, 10, -4 }, { 3007, 10, -4 }, { -3463, 10, -4 }, { 1774, 10, -4 }, { -6186, 10, -4 }, { 15686, 10, -4 }, { -3828, 10, -4 }, { -21058, 10, -4 }, { -18737, 10, -4 }, { 2799, 10, -3 }, { 16359, 10, -4 }, { -13521, 10, -4 }, { 4447, 10, -4 }, { -13089, 10, -4 }, { 14705, 10, -4 }, { 12319, 10, -4 }, { -23761, 10, -4 }, { -38702, 10, -4 }, { 47831, 10, -4 }, { 13595, 10, -4 }, { -33922, 10, -4 }, { 24563, 10, -4 }, { -65, 10, -2 }, { -4656, 10, -3 }, { 46374, 10, -4 }, { 13131, 10, -4 }, { -13587, 10, -4 }, { 23101, 10, -4 }, { 4044, 10, -4 }, { -9246, 10, -4 }, { -10556, 10, -4 } }, z { { 2509, 10, -3 }, { -35, 10, -3 }, { -2198, 10, -4 }, { 2755, 10, -4 }, { -16293, 10, -4 }, { 609, 10, -3 }, { 1343, 10, -4 }, { 10263, 10, -4 }, { -23883, 10, -4 }, { 16361, 10, -4 }, { -3322, 10, -4 }, { -21323, 10, -4 }, { 913, 10, -4 }, { 7351, 10, -4 }, { 6998, 10, -4 }, { 21246, 10, -4 }, { -36502, 10, -4 }, { 21456, 10, -4 }, { -198, 10, -3 }, { -33942, 10, -4 }, { 6008, 10, -4 }, { 8694, 10, -4 }, { -41531, 10, -4 }, { 16278, 10, -4 }, { 4028, 10, -4 }, { 8415, 10, -4 }, { 4902, 10, -4 }, { 5984, 10, -4 }, { 2041, 10, -4 }, { 11359, 10, -4 }, { -625, 10, -3 }, { -20244, 10, -4 }, { 20772, 10, -4 }, { -7716, 10, -4 }, { -15524, 10, -4 }, { -7142, 10, -4 }, { 11346, 10, -4 }, { 2935, 10, -4 }, { 24141, 10, -4 }, { 28121, 10, -4 }, { -42406, 10, -4 }, { 29448, 10, -4 }, { -5533, 10, -4 }, { -37803, 10, -4 }, { 1963, 10, -4 }, { 13434, 10, -4 }, { -51341, 10, -4 }, { 20241, 10, -4 }, { 5104, 10, -4 }, { 12311, 10, -4 }, { 997, 10, -4 }, { 5476, 10, -4 }, { -9411, 10, -4 }, { 2144, 10, -4 }, { -14697, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0442771600000001" }, { 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 { 941555, 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 { 25373, 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 { "10165383 225 17967819392712111908", "11421498 54 17552338287427897142", "11443803 9 17631166558522030256", "11578080 2 17532646837744243644", "11763715 3 17687208399843758794", "12107183 9 18051697642533363009", "12633046 712 17755283596713891390", "13150687 139 17487633029203712884", "14068700 675 18269272353290570650", "15775530 1 17315608748263164740", "15849732 13 17632580427532726572", "17980427 26 18337949099707853724", "18681886 176 17274830151391534456", "19319366 153 18199178667408314280", "21033648 29 17385719184623668825", "22149856 69 17678767672947924731", "22182313 1 17023448777361674487", "22440779 20 17315922048625734212", "229495 10 18266155336567848940", "23419403 2 17750776776261871134", "23559900 14 16771565971139349285", "244849 19 17751613521410650748", "25222932 49 18055071219075074063", "4340502 62 18336825411213380922" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63393, 10, -2 }, { 1351, 10, -2 }, { 413, 10, -2 }, { 334, 10, -2 }, { 3191, 10, -2 }, { 1, 10, 0 }, { 43, 10, -1 }, { 118, 10, -2 }, { -575, 10, -2 }, { -816, 10, -2 }, { -211, 10, -2 }, { -25, 10, -2 }, { -157, 10, -2 }, { -259, 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 { 1323289, 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 { 3568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 15, 3, 2, 9, 8, 17, 4, 11, 13, 14, 10, 6, 7, 5, 18, 16, 12 } } } } }, 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 { "52", "1 -0.38", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.3", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.03", "29 0.71", "3 -0.43", "30 0.31", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.14", "50 0.15", "51 0.15", "52 0.06", "6 -0.14", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 9, 10, 0 } }, { 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 { "5", "1 1 acceptor", "1 4 acceptor", "6 5 9 12 17 20 23 rings", "6 6 10 13 18 21 24 rings", "6 7 11 14 19 22 25 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }