PC-Compounds ::= { { id { id cid 14849467 }, 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 }, element { s, o, o, o, 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, h }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 2, 3, 4, 17, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 15, 39, 40, 16, 41, 42, 18, 43, 44, 17, 19, 20, 45, 46, 47, 21, 48, 22, 49, 22, 50, 51 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 46224, 10, -4 }, { 44782, 10, -4 }, { 5232, 10, -3 }, { 51875, 10, -4 }, { -17306, 10, -4 }, { -10147, 10, -4 }, { -31001, 10, -4 }, { 4022, 10, -4 }, { -37723, 10, -4 }, { 13991, 10, -4 }, { -51517, 10, -4 }, { 16662, 10, -4 }, { -58058, 10, -4 }, { 26555, 10, -4 }, { -71942, 10, -4 }, { 21487, 10, -4 }, { 29703, 10, -4 }, { -7807, 10, -3 }, { 8402, 10, -4 }, { 24727, 10, -4 }, { 3426, 10, -4 }, { 11589, 10, -4 }, { -18445, 10, -4 }, { -11136, 10, -4 }, { -9818, 10, -4 }, { -16221, 10, -4 }, { -29867, 10, -4 }, { -37529, 10, -4 }, { 7991, 10, -4 }, { 337, 10, -3 }, { -3873, 10, -3 }, { -31239, 10, -4 }, { 23473, 10, -4 }, { 10494, 10, -4 }, { -50571, 10, -4 }, { -58095, 10, -4 }, { 732, 10, -3 }, { 20968, 10, -4 }, { -58819, 10, -4 }, { -51542, 10, -4 }, { 28583, 10, -4 }, { 35837, 10, -4 }, { -71262, 10, -4 }, { -78534, 10, -4 }, { -87988, 10, -4 }, { -79169, 10, -4 }, { -71852, 10, -4 }, { 1863, 10, -4 }, { 30713, 10, -4 }, { -6787, 10, -4 }, { 7705, 10, -4 } }, y { { 7611, 10, -4 }, { -3566, 10, -4 }, { 3796, 10, -4 }, { 19873, 10, -4 }, { -20631, 10, -4 }, { -33051, 10, -4 }, { -1821, 10, -3 }, { -35454, 10, -4 }, { -5337, 10, -4 }, { -24026, 10, -4 }, { -3038, 10, -4 }, { -20958, 10, -4 }, { 10102, 10, -4 }, { -9396, 10, -4 }, { 1224, 10, -3 }, { 3782, 10, -4 }, { 12013, 10, -4 }, { 25343, 10, -4 }, { 7394, 10, -4 }, { 24128, 10, -4 }, { 1951, 10, -3 }, { 27875, 10, -4 }, { -21575, 10, -4 }, { -11764, 10, -4 }, { -32539, 10, -4 }, { -41877, 10, -4 }, { -17706, 10, -4 }, { -26763, 10, -4 }, { -446, 10, -2 }, { -37423, 10, -4 }, { -5706, 10, -4 }, { 3205, 10, -4 }, { -2684, 10, -3 }, { -1512, 10, -3 }, { -309, 10, -3 }, { -11407, 10, -4 }, { -19096, 10, -4 }, { -29917, 10, -4 }, { 10245, 10, -4 }, { 18463, 10, -4 }, { -8155, 10, -4 }, { -12847, 10, -4 }, { 1228, 10, -3 }, { 395, 10, -3 }, { 26691, 10, -4 }, { 25475, 10, -4 }, { 33861, 10, -4 }, { 1284, 10, -4 }, { 30888, 10, -4 }, { 22454, 10, -4 }, { 37304, 10, -4 } }, z { { 3898, 10, -4 }, { 1333, 10, -3 }, { -8934, 10, -4 }, { 9707, 10, -4 }, { 6214, 10, -4 }, { 8, 10, -2 }, { -176, 10, -4 }, { 6159, 10, -4 }, { 4739, 10, -4 }, { 398, 10, -3 }, { -1519, 10, -4 }, { -10792, 10, -4 }, { 2848, 10, -4 }, { -1273, 10, -3 }, { -3192, 10, -4 }, { -7393, 10, -4 }, { 164, 10, -4 }, { 1513, 10, -4 }, { -10263, 10, -4 }, { 4963, 10, -4 }, { -5465, 10, -4 }, { 2149, 10, -4 }, { 1708, 10, -3 }, { 4439, 10, -4 }, { -10147, 10, -4 }, { 3183, 10, -4 }, { -11075, 10, -4 }, { 1953, 10, -4 }, { 1583, 10, -4 }, { 16933, 10, -4 }, { 15655, 10, -4 }, { 2426, 10, -4 }, { 8741, 10, -4 }, { 9297, 10, -4 }, { -12448, 10, -4 }, { 1131, 10, -4 }, { -16157, 10, -4 }, { -15458, 10, -4 }, { 13793, 10, -4 }, { 21, 10, -4 }, { -23443, 10, -4 }, { -8202, 10, -4 }, { -14132, 10, -4 }, { -372, 10, -4 }, { -2918, 10, -4 }, { 12404, 10, -4 }, { -1423, 10, -4 }, { -1639, 10, -3 }, { 10989, 10, -4 }, { -7699, 10, -4 }, { 5889, 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 "00E295BB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 275423, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30515, 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 { "11273773 38 18261402199214337861", "11370993 70 18340770467571332683", "11646440 116 18200046152028356187", "12633257 1 18335697307745670086", "12778500 126 13768200559282006607", "13402501 40 18335422361599271381", "14251732 17 18338797926399468418", "14251764 30 10954000560257337272", "14251764 38 18052535770518971343", "14790565 3 17183910710484428052", "15238133 3 18261680371481854454", "15420108 30 18340192081305807918", "17093844 170 18410577292350349480", "17810953 82 18335984181986999059", "20511986 3 17774709918910004157", "20715895 44 18411699876932700155", "21298829 104 18341052913801814369", "21421861 104 17822841001465742338", "21475661 188 18410295847702290607", "3680242 22 18334011666220877242", "5385378 56 18262237716788037659", "59755656 215 18409168775490980709", "6328613 192 18045222897841079140" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 43899, 10, -2 }, { 1526, 10, -2 }, { 411, 10, -2 }, { 103, 10, -2 }, { 3143, 10, -2 }, { 213, 10, -2 }, { -9, 10, -2 }, { -1319, 10, -2 }, { 126, 10, -2 }, { 41, 10, -2 }, { 68, 10, -2 }, { -95, 10, -2 }, { 11, 10, -2 }, { 72, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 852072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2647, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 4, 101, 89, 177, 141, 42, 41, 9, 57, 136, 132, 174, 97, 147, 153, 43, 1, 8, 115, 157, 102, 15, 137, 148, 172, 117, 183, 63, 96, 146, 7, 14, 37, 30, 161, 108, 170, 79, 178, 95, 176, 36, 134, 78, 64, 152, 109, 160, 65, 124, 32, 5, 165, 99, 156, 127, 138, 184, 24, 25, 168, 18, 70, 38, 126, 133, 88, 85, 74, 56, 119, 29, 106, 150, 28, 20, 11, 143, 151, 76, 10, 145, 129, 155, 44, 16, 173, 162, 104, 80, 47, 182, 83, 58, 61, 54, 49, 19, 130, 175, 123, 111, 21, 140, 163, 53, 52, 98, 91, 144, 69, 48, 131, 154, 72, 167, 100, 125, 112, 60, 6, 113, 77, 179, 149, 33, 3, 73, 27, 45, 68, 50, 164, 118, 128, 185, 35, 180, 31, 13, 12, 23, 67, 135, 86, 55, 22, 81, 159, 90, 17, 40, 71, 46, 116, 59, 62, 105, 169, 26, 171, 93, 139, 66, 142, 34, 94, 166, 121, 181, 51, 87, 107, 114, 39, 75, 122, 82, 92, 158, 120, 103, 84, 110 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 1.46", "14 0.14", "16 -0.14", "17 -0.01", "19 -0.15", "2 -0.82", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.82", "4 -0.82", "48 0.15", "49 0.15", "50 0.15", "51 0.15" } }, { 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 { 12, 10, 0 } }, { 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 { "6", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "4 1 2 3 4 anion", "6 16 17 19 20 21 22 rings" } } }, count { heavy-atom 22, 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 1 } } }