PC-Compounds ::= { { id { id cid 6442272 }, 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 { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 13, 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, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 9, 10, 34, 11, 12, 26, 28, 26, 10, 11, 30, 9, 10, 29, 11, 12, 13, 14, 31, 32, 33, 15, 16, 35, 36, 37, 17, 38, 18, 39, 40, 19, 41, 42, 20, 43, 21, 44, 22, 23, 45, 46, 47, 24, 48, 25, 26, 27, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 10, bottom 9, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 8, below 13, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 15, right 16, rtop 38, rbottom 17, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 43, right 20, rtop 44, rbottom 21, parity opposite, type planar }, planar { left 21, ltop 20, lbottom 22, right 23, rtop 48, rbottom 24, parity opposite, type planar }, planar { left 24, ltop 23, lbottom 26, right 25, rtop 27, rbottom 49, 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 { { 38099, 10, -4 }, { 35658, 10, -4 }, { 475, 10, -3 }, { 31834, 10, -4 }, { -43404, 10, -4 }, { -54413, 10, -4 }, { 20023, 10, -4 }, { 39505, 10, -4 }, { 27872, 10, -4 }, { 34228, 10, -4 }, { 15941, 10, -4 }, { 2774, 10, -3 }, { 41127, 10, -4 }, { 22889, 10, -4 }, { 25034, 10, -4 }, { 16964, 10, -4 }, { 11233, 10, -4 }, { -3834, 10, -4 }, { -11764, 10, -4 }, { -19585, 10, -4 }, { -27612, 10, -4 }, { -41227, 10, -4 }, { -23243, 10, -4 }, { -30367, 10, -4 }, { -25361, 10, -4 }, { -44144, 10, -4 }, { -12001, 10, -4 }, { -55941, 10, -4 }, { 4763, 10, -3 }, { 13627, 10, -4 }, { 39932, 10, -4 }, { 37063, 10, -4 }, { 51853, 10, -4 }, { 45164, 10, -4 }, { 35388, 10, -4 }, { 2331, 10, -3 }, { 18373, 10, -4 }, { 15945, 10, -4 }, { 1317, 10, -3 }, { 16347, 10, -4 }, { -7293, 10, -4 }, { -5714, 10, -4 }, { -11012, 10, -4 }, { -20307, 10, -4 }, { -49384, 10, -4 }, { -41826, 10, -4 }, { -43048, 10, -4 }, { -13311, 10, -4 }, { -31496, 10, -4 }, { -6892, 10, -4 }, { -5308, 10, -4 }, { -13431, 10, -4 }, { -61752, 10, -4 }, { -61546, 10, -4 }, { -53902, 10, -4 } }, y { { -1018, 10, -3 }, { -21076, 10, -4 }, { -9279, 10, -4 }, { 16207, 10, -4 }, { -16493, 10, -4 }, { -9596, 10, -4 }, { -22652, 10, -4 }, { -10447, 10, -4 }, { -3657, 10, -4 }, { -22641, 10, -4 }, { -1191, 10, -3 }, { 11182, 10, -4 }, { -35443, 10, -4 }, { 19199, 10, -4 }, { 13849, 10, -4 }, { 30923, 10, -4 }, { 40846, 10, -4 }, { 43029, 10, -4 }, { 30344, 10, -4 }, { 25373, 10, -4 }, { 13188, 10, -4 }, { 13313, 10, -4 }, { 1845, 10, -4 }, { -10762, 10, -4 }, { -21715, 10, -4 }, { -12029, 10, -4 }, { -22994, 10, -4 }, { -18424, 10, -4 }, { -5055, 10, -4 }, { -29748, 10, -4 }, { -37276, 10, -4 }, { -4408, 10, -3 }, { -35053, 10, -4 }, { -20817, 10, -4 }, { 10532, 10, -4 }, { 21195, 10, -4 }, { 5387, 10, -4 }, { 33903, 10, -4 }, { 38115, 10, -4 }, { 50429, 10, -4 }, { 50249, 10, -4 }, { 47592, 10, -4 }, { 25278, 10, -4 }, { 30784, 10, -4 }, { 12139, 10, -4 }, { 6843, 10, -4 }, { 23332, 10, -4 }, { 217, 10, -3 }, { -30705, 10, -4 }, { -31821, 10, -4 }, { -14492, 10, -4 }, { -2455, 10, -3 }, { -9153, 10, -4 }, { -26462, 10, -4 }, { -21318, 10, -4 } }, z { { 16261, 10, -4 }, { -1912, 10, -3 }, { 10003, 10, -4 }, { 20576, 10, -4 }, { 12331, 10, -4 }, { -6695, 10, -4 }, { -1834, 10, -4 }, { 2006, 10, -4 }, { 8664, 10, -4 }, { -5066, 10, -4 }, { 5914, 10, -4 }, { 10182, 10, -4 }, { -708, 10, -4 }, { -1531, 10, -4 }, { -15368, 10, -4 }, { 1418, 10, -4 }, { -8367, 10, -4 }, { -6588, 10, -4 }, { -8186, 10, -4 }, { 1536, 10, -4 }, { 9, 10, -2 }, { 7384, 10, -4 }, { -4976, 10, -4 }, { -616, 10, -3 }, { -12187, 10, -4 }, { -516, 10, -4 }, { -18836, 10, -4 }, { 18961, 10, -4 }, { -2562, 10, -4 }, { -5247, 10, -4 }, { 10024, 10, -4 }, { -6092, 10, -4 }, { -2918, 10, -4 }, { -21157, 10, -4 }, { -16609, 10, -4 }, { -23252, 10, -4 }, { -17305, 10, -4 }, { 11846, 10, -4 }, { -18769, 10, -4 }, { -681, 10, -3 }, { -14083, 10, -4 }, { 3215, 10, -4 }, { -17775, 10, -4 }, { 10953, 10, -4 }, { 238, 10, -4 }, { 16138, 10, -4 }, { 1155, 10, -3 }, { -9353, 10, -4 }, { -12615, 10, -4 }, { -14866, 10, -4 }, { -1756, 10, -3 }, { -29578, 10, -4 }, { 19, 10, -1 }, { 14096, 10, -4 }, { 29304, 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 "00624D2000000019" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730492, 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 { 60947, 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 { "11014199 57 18409736123121700017", "12422481 6 18340225016074383065", "12553582 1 18265610055883094973", "13122387 1 17906724813269082028", "13402501 40 17767400175944056396", "138480 1 14303284076985844540", "14117953 113 18124316000534265669", "14251757 5 17907869405321977076", "14725015 67 16680335994878670025", "14863182 85 18263645246232800508", "161222 619 17828215611744395051", "1979834 28 18268707393123441529", "20775530 9 18342173332559636714", "21421861 104 18266752466039985389", "2818148 4 18265073369517623028", "508706 21 18051404076690710325", "5283178 26 17771625642132124004", "57091435 65 18339084898886689684", "6287921 2 18270678795791413648" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53603, 10, -2 }, { 1002, 10, -2 }, { 52, 10, -1 }, { 16, 10, -1 }, { 83, 10, -1 }, { 405, 10, -2 }, { -1, 10, -1 }, { -826, 10, -2 }, { -284, 10, -2 }, { -214, 10, -2 }, { 145, 10, -2 }, { -8, 10, -2 }, { -58, 10, -2 }, { 69, 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 { 11053, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3097, 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 { 25, 42, 284, 293, 71, 305, 246, 154, 60, 313, 307, 332, 281, 120, 205, 288, 314, 102, 15, 94, 8, 77, 199, 153, 214, 304, 50, 192, 105, 14, 27, 88, 51, 213, 194, 249, 262, 56, 270, 184, 328, 85, 11, 86, 108, 257, 131, 74, 268, 266, 223, 231, 16, 286, 182, 59, 54, 22, 256, 240, 104, 23, 273, 58, 322, 1, 263, 55, 237, 3, 317, 187, 185, 40, 28, 302, 162, 233, 298, 234, 260, 5, 30, 271, 79, 235, 112, 276, 96, 165, 211, 35, 111, 87, 303, 229, 254, 136, 206, 195, 285, 238, 168, 133, 76, 124, 315, 219, 92, 147, 20, 46, 32, 222, 274, 290, 151, 171, 148, 157, 228, 107, 253, 125, 279, 329, 215, 144, 289, 6, 272, 132, 137, 149, 321, 311, 324, 278, 61, 118, 310, 172, 90, 43, 255, 167, 200, 221, 306, 83, 41, 191, 316, 7, 113, 243, 236, 169, 241, 175, 325, 203, 62, 308, 291, 121, 170, 176, 12, 251, 98, 295, 122, 248, 29, 292, 204, 31, 53, 267, 166, 164, 180, 66, 143, 70, 141, 224, 89, 100, 138, 82, 226, 210, 294, 13, 155, 283, 327, 95, 173, 197, 34, 73, 207, 189, 217, 190, 193, 319, 126, 106, 277, 318, 297, 52, 75, 103, 39, 101, 38, 93, 275, 218, 81, 258, 49, 309, 140, 245, 63, 212, 331, 117, 97, 110, 33, 300, 152, 230, 69, 37, 287, 326, 330, 225, 161, 163, 36, 67, 145, 48, 119, 261, 209, 242, 296, 109, 227, 142, 21, 181, 178, 174, 135, 282, 116, 247, 115, 259, 183, 19, 128, 269, 80, 160, 239, 299, 252, 44, 159, 202, 129, 57, 17, 264, 186, 64, 312, 84, 123, 280, 198, 301, 130, 26, 72, 78, 179, 91, 201, 24, 127, 150, 265, 216, 158, 9, 18, 244, 232, 220, 250, 320, 114, 134, 65, 156, 146, 323, 188, 99, 4, 10, 47, 45, 208, 68, 139, 196, 2, 177 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.3", "10 0.68", "11 0.63", "12 0.56", "14 -0.12", "15 0.14", "16 -0.29", "17 0.14", "18 0.14", "19 -0.29", "2 -0.68", "20 -0.15", "21 -0.14", "22 0.14", "23 -0.15", "24 0.01", "25 -0.29", "26 0.71", "27 0.14", "28 0.28", "29 0.1", "3 -0.57", "30 0.37", "34 0.4", "38 0.15", "4 -0.57", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.43", "6 -0.57", "7 -0.73", "8 -0.05", "9 0.15" } }, { 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 { 96, 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 { "12", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 27 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "4 16 17 18 19 hydrophobe", "6 1 7 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }