PC-Compounds ::= { { id { id cid 53477506 }, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 5, 6, 11, 39, 11, 15, 58, 6, 7, 30, 8, 31, 9, 32, 33, 10, 34, 11, 35, 36, 12, 37, 13, 38, 14, 40, 16, 41, 17, 20, 42, 18, 45, 19, 43, 44, 23, 46, 47, 21, 48, 24, 49, 22, 50, 29, 51, 52, 26, 53, 27, 54, 26, 28, 55, 56, 57, 28, 59, 60, 61, 62, 63 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 30, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 31, parity any, type tetrahedral }, tetrahedral { center 15, above 4, top 20, bottom 17, below 42, parity counterclockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 34, right 10, rtop 37, rbottom 12, parity opposite, type planar }, planar { left 12, ltop 10, lbottom 38, right 13, rtop 40, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 41, right 16, rtop 18, rbottom 45, parity same, type planar }, planar { left 19, ltop 17, lbottom 48, right 21, rtop 22, rbottom 50, parity same, type planar }, planar { left 20, ltop 15, lbottom 49, right 24, rtop 54, rbottom 27, parity opposite, type planar }, planar { left 23, ltop 18, lbottom 53, right 26, rtop 25, rbottom 57, parity same, type planar }, planar { left 27, ltop 24, lbottom 59, right 28, rtop 25, rbottom 60, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { -35429, 10, -4 }, { -42258, 10, -4 }, { -58727, 10, -4 }, { -17266, 10, -4 }, { -33056, 10, -4 }, { -23543, 10, -4 }, { -42758, 10, -4 }, { -10102, 10, -4 }, { -36818, 10, -4 }, { 474, 10, -4 }, { -4712, 10, -3 }, { 13477, 10, -4 }, { 23997, 10, -4 }, { 36999, 10, -4 }, { -4829, 10, -4 }, { 47539, 10, -4 }, { -568, 10, -3 }, { 4707, 10, -3 }, { -918, 10, -3 }, { -2153, 10, -4 }, { -218, 10, -3 }, { 1074, 10, -3 }, { 50649, 10, -4 }, { 10155, 10, -4 }, { 37499, 10, -4 }, { 46594, 10, -4 }, { 12639, 10, -4 }, { 24946, 10, -4 }, { 8323, 10, -4 }, { -30431, 10, -4 }, { -23625, 10, -4 }, { -51273, 10, -4 }, { -46878, 10, -4 }, { -8964, 10, -4 }, { -28444, 10, -4 }, { -33347, 10, -4 }, { -656, 10, -4 }, { 14505, 10, -4 }, { -49101, 10, -4 }, { 22636, 10, -4 }, { 38228, 10, -4 }, { 2856, 10, -4 }, { 3738, 10, -4 }, { -13522, 10, -4 }, { 57033, 10, -4 }, { 3756, 10, -3 }, { 54626, 10, -4 }, { -18556, 10, -4 }, { -10714, 10, -4 }, { -6336, 10, -4 }, { 16921, 10, -4 }, { 16518, 10, -4 }, { 57688, 10, -4 }, { 18379, 10, -4 }, { 361, 10, -2 }, { 42826, 10, -4 }, { 50479, 10, -4 }, { -23792, 10, -4 }, { 4081, 10, -4 }, { 25954, 10, -4 }, { 2974, 10, -4 }, { 17858, 10, -4 }, { 2398, 10, -4 } }, y { { -22044, 10, -4 }, { 29543, 10, -4 }, { 1839, 10, -3 }, { 1315, 10, -3 }, { -1449, 10, -3 }, { -14038, 10, -4 }, { -3548, 10, -4 }, { -19873, 10, -4 }, { 8326, 10, -4 }, { -13653, 10, -4 }, { 19086, 10, -4 }, { -1982, 10, -3 }, { -13528, 10, -4 }, { -19695, 10, -4 }, { 9238, 10, -4 }, { -13433, 10, -4 }, { -5269, 10, -4 }, { 628, 10, -4 }, { -14796, 10, -4 }, { 18571, 10, -4 }, { -25546, 10, -4 }, { -30545, 10, -4 }, { 10596, 10, -4 }, { 22435, 10, -4 }, { 30755, 10, -4 }, { 23358, 10, -4 }, { 31384, 10, -4 }, { 35249, 10, -4 }, { -40432, 10, -4 }, { -19954, 10, -4 }, { -5179, 10, -4 }, { -7607, 10, -4 }, { 27, 10, -4 }, { -30081, 10, -4 }, { 1261, 10, -3 }, { 4737, 10, -4 }, { -3432, 10, -4 }, { -30053, 10, -4 }, { 36389, 10, -4 }, { -3303, 10, -4 }, { -29879, 10, -4 }, { 10212, 10, -4 }, { -8053, 10, -4 }, { -6217, 10, -4 }, { -18701, 10, -4 }, { 289, 10, -3 }, { 1321, 10, -4 }, { -12857, 10, -4 }, { 22158, 10, -4 }, { -31528, 10, -4 }, { -22248, 10, -4 }, { -35379, 10, -4 }, { 7219, 10, -4 }, { 18454, 10, -4 }, { 25228, 10, -4 }, { 39844, 10, -4 }, { 29168, 10, -4 }, { 14638, 10, -4 }, { 35145, 10, -4 }, { 42088, 10, -4 }, { -49285, 10, -4 }, { -43749, 10, -4 }, { -35964, 10, -4 } }, z { { 25066, 10, -4 }, { -6428, 10, -4 }, { 4541, 10, -4 }, { -27969, 10, -4 }, { 13119, 10, -4 }, { 24721, 10, -4 }, { 10747, 10, -4 }, { 23068, 10, -4 }, { 3125, 10, -4 }, { 17624, 10, -4 }, { 701, 10, -4 }, { 16225, 10, -4 }, { 1077, 10, -3 }, { 9362, 10, -4 }, { -22165, 10, -4 }, { 3912, 10, -4 }, { -17244, 10, -4 }, { -1331, 10, -4 }, { -28348, 10, -4 }, { -10687, 10, -4 }, { -32284, 10, -4 }, { -26528, 10, -4 }, { 9305, 10, -4 }, { -6998, 10, -4 }, { 861, 10, -4 }, { 10233, 10, -4 }, { 4074, 10, -4 }, { 7763, 10, -4 }, { -15236, 10, -4 }, { 4158, 10, -4 }, { 30992, 10, -4 }, { 5139, 10, -4 }, { 2028, 10, -3 }, { 26656, 10, -4 }, { 8714, 10, -4 }, { -6568, 10, -4 }, { 14104, 10, -4 }, { 19765, 10, -4 }, { -8022, 10, -4 }, { 7413, 10, -4 }, { 12948, 10, -4 }, { -29919, 10, -4 }, { -12438, 10, -4 }, { -9663, 10, -4 }, { 3342, 10, -4 }, { -6223, 10, -4 }, { -9267, 10, -4 }, { -33529, 10, -4 }, { -502, 10, -3 }, { -40374, 10, -4 }, { -22938, 10, -4 }, { -34492, 10, -4 }, { 16911, 10, -4 }, { -12796, 10, -4 }, { -8414, 10, -4 }, { -2262, 10, -4 }, { 18592, 10, -4 }, { -20957, 10, -4 }, { 9614, 10, -4 }, { 16159, 10, -4 }, { -18842, 10, -4 }, { -11005, 10, -4 }, { -7192, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330008200000029" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 289812, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10764073 3 18187364294265515540", "12128747 34 18333731342622644145", "12788726 201 16541061999612869047", "13402501 40 18114462361935494608", "13642711 20 18263637381746605362", "14279260 333 17829034422328863218", "14932701 244 16335527521158642480", "161222 619 18269835328723593166", "20600515 1 17897742963275377797", "20764821 26 17026518613784318377", "21585483 110 17463116960830830861", "25265897 201 18195836010389745011", "3493558 16 16480787910039041417", "57527306 92 15231515097773252015" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57333, 10, -2 }, { 991, 10, -2 }, { 496, 10, -2 }, { 321, 10, -2 }, { 11, 10, -1 }, { 35, 10, -2 }, { 142, 10, -2 }, { 669, 10, -2 }, { -497, 10, -2 }, { -183, 10, -2 }, { 164, 10, -2 }, { 222, 10, -2 }, { -315, 10, -2 }, { 144, 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 { 1118434, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 41, 167, 176, 11, 45, 123, 82, 17, 66, 207, 27, 47, 151, 147, 92, 144, 86, 113, 64, 201, 126, 136, 168, 55, 117, 76, 138, 80, 118, 169, 170, 108, 104, 195, 112, 155, 188, 89, 143, 180, 125, 34, 183, 171, 48, 99, 25, 111, 178, 114, 137, 185, 139, 128, 215, 36, 44, 72, 152, 209, 159, 115, 18, 130, 61, 140, 79, 37, 156, 186, 189, 73, 58, 88, 2, 40, 175, 121, 129, 29, 14, 50, 65, 103, 122, 57, 142, 194, 39, 22, 191, 49, 210, 6, 110, 101, 4, 131, 212, 95, 33, 198, 105, 162, 23, 107, 179, 8, 213, 192, 199, 97, 12, 52, 28, 32, 214, 74, 94, 133, 173, 67, 181, 109, 87, 119, 90, 149, 78, 77, 172, 161, 120, 93, 190, 202, 174, 106, 10, 30, 165, 116, 182, 166, 63, 96, 204, 16, 35, 211, 19, 200, 62, 184, 98, 127, 3, 163, 46, 42, 148, 177, 7, 54, 24, 164, 134, 154, 1, 60, 51, 206, 102, 71, 193, 53, 31, 150, 15, 75, 43, 56, 38, 160, 21, 132, 20, 100, 187, 69, 157, 124, 70, 145, 9, 81, 196, 83, 13, 26, 146, 208, 68, 158, 59, 91, 203, 85, 84, 205, 141, 197, 153, 5, 135 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.3", "10 -0.15", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.42", "16 -0.29", "17 0.14", "18 0.28", "19 -0.29", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.14", "23 -0.29", "24 -0.15", "25 0.28", "26 -0.29", "27 -0.15", "28 -0.29", "3 -0.57", "30 0.1", "31 0.1", "34 0.15", "37 0.15", "38 0.15", "39 0.5", "4 -0.68", "40 0.15", "41 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.05", "50 0.15", "53 0.15", "54 0.15", "57 0.15", "58 0.4", "59 0.15", "6 0.09", "60 0.15", "7 0.09", "8 -0.19", "9 0.06" } }, { 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 { 156, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "3 2 3 11 anion" } } }, count { heavy-atom 29, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 7, bond-chiral-def 7, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }