PC-Compounds ::= { { id { id cid 60482164 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 5, 10, 12, 8, 30, 9, 11, 31, 12, 13, 43, 14, 15, 28, 12, 18, 29, 16, 17, 20, 24, 21, 22, 32, 33, 34, 35, 36, 37, 21, 38, 22, 39, 40, 41, 42, 20, 23, 26, 44, 45, 46, 25, 27, 25, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 12, bottom 18, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 52148, 10, -4 }, { 60821, 10, -4 }, { 54823, 10, -4 }, { -14192, 10, -4 }, { 51655, 10, -4 }, { -3872, 10, -3 }, { -4025, 10, -4 }, { 47773, 10, -4 }, { -27392, 10, -4 }, { 35668, 10, -4 }, { -42787, 10, -4 }, { -14567, 10, -4 }, { 9334, 10, -4 }, { 35252, 10, -4 }, { 59372, 10, -4 }, { 26318, 10, -4 }, { 31851, 10, -4 }, { -28573, 10, -4 }, { -39959, 10, -4 }, { -35848, 10, -4 }, { 13151, 10, -4 }, { 18685, 10, -4 }, { -5101, 10, -3 }, { -53839, 10, -4 }, { -57952, 10, -4 }, { -32389, 10, -4 }, { -55599, 10, -4 }, { 4571, 10, -3 }, { -2733, 10, -3 }, { 51594, 10, -4 }, { -43556, 10, -4 }, { 36954, 10, -4 }, { 26966, 10, -4 }, { 32083, 10, -4 }, { 62043, 10, -4 }, { 68277, 10, -4 }, { 56848, 10, -4 }, { 29058, 10, -4 }, { 38958, 10, -4 }, { -20171, 10, -4 }, { -37861, 10, -4 }, { -28567, 10, -4 }, { -5929, 10, -4 }, { -27179, 10, -4 }, { 6496, 10, -4 }, { 15844, 10, -4 }, { -59338, 10, -4 }, { -66582, 10, -4 }, { -2823, 10, -3 }, { -38889, 10, -4 }, { -23987, 10, -4 }, { -58402, 10, -4 }, { -47737, 10, -4 }, { -64392, 10, -4 } }, y { { 3157, 10, -4 }, { 6711, 10, -4 }, { 8774, 10, -4 }, { 19717, 10, -4 }, { -13873, 10, -4 }, { 17984, 10, -4 }, { 16524, 10, -4 }, { -22021, 10, -4 }, { 22286, 10, -4 }, { 7077, 10, -4 }, { 4793, 10, -4 }, { 19365, 10, -4 }, { 13345, 10, -4 }, { -29955, 10, -4 }, { -31139, 10, -4 }, { 9641, 10, -4 }, { 7646, 10, -4 }, { 37159, 10, -4 }, { -18493, 10, -4 }, { -5203, 10, -4 }, { 12776, 10, -4 }, { 10778, 10, -4 }, { -21787, 10, -4 }, { 1498, 10, -4 }, { -11791, 10, -4 }, { -29027, 10, -4 }, { -35942, 10, -4 }, { -15765, 10, -4 }, { 17239, 10, -4 }, { -18344, 10, -4 }, { 24861, 10, -4 }, { -3659, 10, -3 }, { -23288, 10, -4 }, { -36109, 10, -4 }, { -37788, 10, -4 }, { -25272, 10, -4 }, { -37346, 10, -4 }, { 9174, 10, -4 }, { 5767, 10, -4 }, { 40595, 10, -4 }, { 39349, 10, -4 }, { 43108, 10, -4 }, { 16744, 10, -4 }, { -3057, 10, -4 }, { 14601, 10, -4 }, { 11201, 10, -4 }, { 9188, 10, -4 }, { -14182, 10, -4 }, { -3639, 10, -3 }, { -34093, 10, -4 }, { -24821, 10, -4 }, { -39979, 10, -4 }, { -42167, 10, -4 }, { -36795, 10, -4 } }, z { { 6031, 10, -4 }, { -5128, 10, -4 }, { 19205, 10, -4 }, { 12536, 10, -4 }, { 7364, 10, -4 }, { 443, 10, -4 }, { -8372, 10, -4 }, { -4237, 10, -4 }, { -7457, 10, -4 }, { 1806, 10, -4 }, { 1462, 10, -4 }, { 269, 10, -4 }, { -4946, 10, -4 }, { -789, 10, -4 }, { -7958, 10, -4 }, { 11834, 10, -4 }, { -116, 10, -2 }, { -10478, 10, -4 }, { -4329, 10, -4 }, { -5358, 10, -4 }, { 8459, 10, -4 }, { -14975, 10, -4 }, { 3519, 10, -4 }, { 9311, 10, -4 }, { 10337, 10, -4 }, { -11732, 10, -4 }, { 4784, 10, -4 }, { -1295, 10, -3 }, { -17189, 10, -4 }, { 16609, 10, -4 }, { 6119, 10, -4 }, { 7764, 10, -4 }, { 1822, 10, -4 }, { -9273, 10, -4 }, { 332, 10, -4 }, { -10471, 10, -4 }, { -16619, 10, -4 }, { 22337, 10, -4 }, { -19596, 10, -4 }, { -16607, 10, -4 }, { -15856, 10, -4 }, { -127, 10, -3 }, { -18366, 10, -4 }, { -11517, 10, -4 }, { 16776, 10, -4 }, { -25459, 10, -4 }, { 14678, 10, -4 }, { 16494, 10, -4 }, { -4778, 10, -4 }, { -18941, 10, -4 }, { -17367, 10, -4 }, { -4999, 10, -4 }, { 9178, 10, -4 }, { 11265, 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 "039AE27400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665162, 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 { 50763, 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 { "11089746 13 10015584991343194360", "11135609 12 18334859411477044885", "11135609 99 18270962333313003174", "11186622 123 18261105227884807866", "117089 54 18118417369591078187", "11796584 16 18192706748815080312", "12422481 6 18202568362767109175", "12633257 1 16415197935743182421", "13583140 156 18129925824301114324", "1361 4 18410015455210605002", "14211702 104 18334580144045290602", "14251751 18 18411421670262701110", "14251764 30 18263647432455238515", "14347332 77 18260548922429941709", "14739800 52 9943516359133542038", "14950920 106 17418095468402221681", "15001296 14 18335135418644266650", "15799311 1 18339941345699171684", "16110190 28 18342742909953966551", "17349148 13 17385439929575422808", "17492 89 18408325492594699804", "17780758 139 18130792291546364953", "21033648 29 14692302694747907417", "21585480 29 17985814059224249734", "229767 44 18272652393779311087", "23424784 1240 18271251517223390110", "23559900 14 18411691076181454009", "25122255 55 18409454647986382770", "2838139 119 9079123236884005993", "312425 54 18202291290395108161", "32027 91 17905881484162668150", "338550 245 18335424560417000078", "397830 11 18270102622372771016", "4073 2 18339073792491898912", "4144715 1 18340483349266967696", "4435113 14 18270417022015202646", "463206 1 18337675320790863323", "484989 97 18342184320067960806", "5104073 3 17917150490372863488", "54583773 228 18410020910900532134", "56633871 153 18268713999448456063", "6431902 208 18409162246803217087", "7970288 3 18191588756043665603", "8863177 126 18341895152340138102" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52695, 10, -2 }, { 1679, 10, -2 }, { 426, 10, -2 }, { 13, 10, -1 }, { 56, 10, -1 }, { 201, 10, -2 }, { -11, 10, -2 }, { 1225, 10, -2 }, { -3, 10, 0 }, { -279, 10, -2 }, { 105, 10, -2 }, { 57, 10, -2 }, { -31, 10, -2 }, { 138, 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 { 1083613, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3046, 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, 35, 106, 194, 186, 117, 65, 203, 45, 156, 188, 193, 7, 149, 202, 22, 178, 109, 86, 4, 24, 108, 171, 139, 67, 53, 101, 185, 66, 162, 187, 112, 155, 57, 151, 94, 39, 105, 15, 154, 164, 173, 59, 167, 79, 206, 14, 49, 99, 110, 88, 25, 126, 128, 140, 189, 113, 76, 55, 19, 116, 56, 146, 43, 160, 51, 68, 71, 129, 170, 103, 48, 92, 195, 144, 130, 153, 200, 125, 209, 78, 36, 201, 102, 168, 34, 54, 123, 137, 132, 161, 182, 85, 152, 75, 50, 40, 33, 30, 84, 95, 172, 163, 196, 176, 142, 134, 73, 70, 69, 192, 184, 46, 87, 208, 119, 207, 107, 21, 104, 165, 135, 29, 136, 16, 32, 62, 47, 72, 37, 177, 11, 97, 64, 41, 6, 143, 89, 90, 93, 77, 31, 18, 204, 98, 52, 80, 124, 13, 181, 145, 38, 199, 190, 12, 82, 120, 133, 138, 83, 63, 114, 26, 191, 180, 8, 20, 197, 169, 157, 183, 10, 81, 23, 115, 58, 147, 2, 122, 159, 118, 5, 27, 174, 60, 141, 42, 198, 150, 121, 175, 28, 210, 148, 61, 166, 9, 74, 91, 3, 158, 96, 131, 205, 127, 100, 179, 17, 44, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 1.45", "10 -0.01", "11 0.1", "12 0.57", "13 0.12", "16 -0.15", "17 -0.15", "19 -0.14", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "27 0.14", "3 -0.65", "30 0.42", "31 0.4", "38 0.15", "39 0.15", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.91", "6 -0.87", "7 -0.55", "8 0.36", "9 0.43" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "1 7 donor", "3 8 14 15 hydrophobe", "6 10 13 16 17 21 22 rings", "6 11 19 20 23 24 25 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }