PC-Compounds ::= { { id { id cid 53384681 }, 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 { cl, cl, s, s, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 30, 25, 26, 25, 17, 24, 11, 12, 15, 9, 13, 14, 17, 44, 18, 24, 25, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 16, 42, 43, 19, 20, 18, 45, 46, 21, 47, 22, 48, 23, 49, 23, 50, 51, 26, 27, 28, 52, 29, 30, 31, 32, 33, 53, 33, 54, 55 }, order { single, single, single, single, double, double, 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, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single } }, stereo { planar { left 26, ltop 3, lbottom 24, right 27, rtop 28, rbottom 52, 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 { { -52549, 10, -4 }, { -75131, 10, -4 }, { -39038, 10, -4 }, { -13323, 10, -4 }, { -649, 10, -4 }, { -29954, 10, -4 }, { 54094, 10, -4 }, { 25877, 10, -4 }, { 15275, 10, -4 }, { -20163, 10, -4 }, { 45506, 10, -4 }, { 46343, 10, -4 }, { 3359, 10, -3 }, { 34429, 10, -4 }, { 65437, 10, -4 }, { 76374, 10, -4 }, { 239, 10, -3 }, { -7791, 10, -4 }, { 86502, 10, -4 }, { 76376, 10, -4 }, { 96635, 10, -4 }, { 86508, 10, -4 }, { 96637, 10, -4 }, { -30285, 10, -4 }, { -23046, 10, -4 }, { -41848, 10, -4 }, { -52893, 10, -4 }, { -64702, 10, -4 }, { -65315, 10, -4 }, { -75271, 10, -4 }, { -76495, 10, -4 }, { -86454, 10, -4 }, { -87064, 10, -4 }, { 50959, 10, -4 }, { 4185, 10, -3 }, { 42776, 10, -4 }, { 52675, 10, -4 }, { 37172, 10, -4 }, { 27193, 10, -4 }, { 28659, 10, -4 }, { 38071, 10, -4 }, { 69831, 10, -4 }, { 62401, 10, -4 }, { 17278, 10, -4 }, { -9358, 10, -4 }, { -4065, 10, -4 }, { 86609, 10, -4 }, { 68647, 10, -4 }, { 10452, 10, -3 }, { 86531, 10, -4 }, { 104529, 10, -4 }, { -53772, 10, -4 }, { -77141, 10, -4 }, { -94781, 10, -4 }, { -95769, 10, -4 } }, y { { 22977, 10, -4 }, { -16732, 10, -4 }, { 4429, 10, -4 }, { 216, 10, -3 }, { -4486, 10, -4 }, { -21577, 10, -4 }, { -3829, 10, -4 }, { -8342, 10, -4 }, { -14131, 10, -4 }, { -11959, 10, -4 }, { 6514, 10, -4 }, { -1238, 10, -3 }, { 204, 10, -4 }, { -18687, 10, -4 }, { 2201, 10, -4 }, { 6237, 10, -4 }, { -11597, 10, -4 }, { -1919, 10, -3 }, { -2796, 10, -4 }, { 1901, 10, -3 }, { 943, 10, -4 }, { 22749, 10, -4 }, { 13714, 10, -4 }, { -13871, 10, -4 }, { -2469, 10, -4 }, { -5068, 10, -4 }, { -4766, 10, -4 }, { 3748, 10, -4 }, { 16522, 10, -4 }, { -986, 10, -4 }, { 24565, 10, -4 }, { 7058, 10, -4 }, { 19833, 10, -4 }, { 1238, 10, -3 }, { 13475, 10, -4 }, { -6651, 10, -4 }, { -20486, 10, -4 }, { -5503, 10, -4 }, { 8253, 10, -4 }, { -24593, 10, -4 }, { -25638, 10, -4 }, { -5002, 10, -4 }, { 10727, 10, -4 }, { -20238, 10, -4 }, { -28851, 10, -4 }, { -21183, 10, -4 }, { -12786, 10, -4 }, { 2622, 10, -3 }, { -6091, 10, -4 }, { 32705, 10, -4 }, { 16628, 10, -4 }, { -11194, 10, -4 }, { 34546, 10, -4 }, { 3532, 10, -4 }, { 26096, 10, -4 } }, z { { 19726, 10, -4 }, { -10545, 10, -4 }, { -14702, 10, -4 }, { -30146, 10, -4 }, { 10726, 10, -4 }, { 11705, 10, -4 }, { 7636, 10, -4 }, { 3521, 10, -4 }, { -3189, 10, -4 }, { -7416, 10, -4 }, { 1732, 10, -4 }, { 16712, 10, -4 }, { -5557, 10, -4 }, { 9419, 10, -4 }, { 14608, 10, -4 }, { 5079, 10, -4 }, { 1175, 10, -4 }, { -7067, 10, -4 }, { 1859, 10, -4 }, { -527, 10, -4 }, { -6969, 10, -4 }, { -9356, 10, -4 }, { -12577, 10, -4 }, { 2201, 10, -4 }, { -17367, 10, -4 }, { -7, 10, -2 }, { 6774, 10, -4 }, { 4416, 10, -4 }, { 9985, 10, -4 }, { -336, 10, -3 }, { 7776, 10, -4 }, { -5569, 10, -4 }, { -2, 10, -4 }, { -5719, 10, -4 }, { 9403, 10, -4 }, { 2538, 10, -3 }, { 20521, 10, -4 }, { -1424, 10, -3 }, { -9392, 10, -4 }, { 16645, 10, -4 }, { 1725, 10, -4 }, { 21655, 10, -4 }, { 20838, 10, -4 }, { -11057, 10, -4 }, { -2131, 10, -4 }, { -17153, 10, -4 }, { 6138, 10, -4 }, { 1993, 10, -4 }, { -948, 10, -3 }, { -13695, 10, -4 }, { -19446, 10, -4 }, { 15509, 10, -4 }, { 12037, 10, -4 }, { -11603, 10, -4 }, { -1723, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032E95E900000001" }, { 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 { 762078, 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 { 45672, 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 { "10 15 17095237021421542698", "10190206 1 15984831398093572803", "106641 1 14056720150010152030", "10669705 176 17203890768815178679", "10670039 82 15051739668438927251", "11181472 205 18340772546820683954", "11315181 36 18407755942357933523", "11386260 185 15554439730753591066", "11409948 41 14261084130287483516", 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Software", release "2019.06.18" }, value fvec { { 6589, 10, -1 }, { 3566, 10, -2 }, { 227, 10, -2 }, { 177, 10, -2 }, { 4017, 10, -2 }, { 69, 10, -2 }, { -74, 10, -2 }, { 2105, 10, -2 }, { -194, 10, -2 }, { -217, 10, -2 }, { 49, 10, -2 }, { -17, 10, -2 }, { 13, 10, -2 }, { -316, 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 { 1366782, 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 { 3782, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 55, 86, 3, 25, 37, 61, 42, 70, 58, 22, 72, 59, 56, 15, 16, 84, 41, 53, 28, 21, 76, 24, 2, 17, 44, 23, 85, 65, 63, 69, 43, 77, 31, 81, 75, 29, 51, 79, 18, 27, 35, 82, 78, 64, 73, 26, 46, 34, 67, 52, 33, 83, 49, 68, 54, 40, 32, 39, 57, 8, 12, 19, 50, 62, 66, 20, 36, 45, 74, 47, 71, 38, 11, 4, 30, 60, 80, 13, 10, 14, 48, 6, 5, 9 } } } } }, 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 { "43", "1 -0.18", "10 -0.42", "11 0.27", "12 0.27", "13 0.27", "14 0.27", "15 0.41", "16 -0.14", "17 0.57", "18 0.36", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.62", "25 0.58", "26 0.12", "27 -0.18", "28 0.03", "29 0.18", "3 -0.24", "30 0.18", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.38", "44 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.57", "7 -0.81", "8 -0.55", "9 -0.42" } }, { 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 { 86, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 3 10 24 25 26 rings", "6 16 19 20 21 22 23 rings", "6 28 29 30 31 32 33 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 33, 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 2 } } }