PC-Compounds ::= { { id { id cid 10111431 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 19, 20, 20, 20, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 25, 18, 60, 21, 25, 11, 12, 13, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 15, 36, 37, 38, 39, 16, 17, 23, 40, 41, 24, 42, 43, 18, 19, 21, 44, 45, 46, 18, 47, 19, 48, 49, 21, 22, 26, 25, 27, 50, 51, 52, 53, 54, 55, 28, 56, 29, 57, 29, 58, 59 }, order { single, single, single, single, double, double, 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, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 16619, 10, -4 }, { 1141, 10, -4 }, { 23809, 10, -4 }, { 33564, 10, -4 }, { -363, 10, -2 }, { -11957, 10, -4 }, { -24912, 10, -4 }, { -1773, 10, -4 }, { -22725, 10, -4 }, { 1079, 10, -3 }, { -22369, 10, -4 }, { -45483, 10, -4 }, { -41612, 10, -4 }, { 4827, 10, -4 }, { -35933, 10, -4 }, { -17352, 10, -4 }, { -13609, 10, -4 }, { -3575, 10, -4 }, { 167, 10, -4 }, { 28948, 10, -4 }, { 19601, 10, -4 }, { 3308, 10, -3 }, { -46727, 10, -4 }, { -4173, 10, -3 }, { 28024, 10, -4 }, { 33866, 10, -4 }, { 4194, 10, -3 }, { 42821, 10, -4 }, { 46859, 10, -4 }, { -14455, 10, -4 }, { -7578, 10, -4 }, { -29965, 10, -4 }, { -31602, 10, -4 }, { 1184, 10, -4 }, { -6209, 10, -4 }, { -1661, 10, -3 }, { -17384, 10, -4 }, { 17909, 10, -4 }, { 8274, 10, -4 }, { -55439, 10, -4 }, { -42808, 10, -4 }, { -51955, 10, -4 }, { -36348, 10, -4 }, { -42312, 10, -4 }, { -41367, 10, -4 }, { -34161, 10, -4 }, { -23666, 10, -4 }, { -1685, 10, -3 }, { 6674, 10, -4 }, { -50364, 10, -4 }, { -37262, 10, -4 }, { -53912, 10, -4 }, { -47776, 10, -4 }, { -31746, 10, -4 }, { -46105, 10, -4 }, { 30829, 10, -4 }, { 45124, 10, -4 }, { 46656, 10, -4 }, { 53831, 10, -4 }, { 10765, 10, -4 } }, y { { -18663, 10, -4 }, { 15025, 10, -4 }, { 21044, 10, -4 }, { -13284, 10, -4 }, { 14299, 10, -4 }, { -22901, 10, -4 }, { -28735, 10, -4 }, { -33542, 10, -4 }, { -37421, 10, -4 }, { -27285, 10, -4 }, { 1459, 10, -3 }, { 13941, 10, -4 }, { 14213, 10, -4 }, { 15159, 10, -4 }, { -42371, 10, -4 }, { 14671, 10, -4 }, { 14798, 10, -4 }, { 1496, 10, -3 }, { 15087, 10, -4 }, { 9559, 10, -4 }, { 15485, 10, -4 }, { -3581, 10, -4 }, { -222, 10, -4 }, { 28285, 10, -4 }, { -12254, 10, -4 }, { 17461, 10, -4 }, { -9141, 10, -4 }, { 12062, 10, -4 }, { -1237, 10, -4 }, { -16764, 10, -4 }, { -16196, 10, -4 }, { -34611, 10, -4 }, { -20436, 10, -4 }, { -39357, 10, -4 }, { -40444, 10, -4 }, { -46166, 10, -4 }, { -31701, 10, -4 }, { -35185, 10, -4 }, { -21569, 10, -4 }, { 17212, 10, -4 }, { 21037, 10, -4 }, { 10532, 10, -4 }, { 7204, 10, -4 }, { -33982, 10, -4 }, { -48393, 10, -4 }, { -48577, 10, -4 }, { 1453, 10, -3 }, { 14719, 10, -4 }, { 15303, 10, -4 }, { -6988, 10, -4 }, { -4245, 10, -4 }, { -517, 10, -4 }, { 34946, 10, -4 }, { 32679, 10, -4 }, { 28253, 10, -4 }, { 27851, 10, -4 }, { -19491, 10, -4 }, { 18217, 10, -4 }, { -544, 10, -3 }, { 13813, 10, -4 } }, z { { 4934, 10, -4 }, { 27906, 10, -4 }, { 16547, 10, -4 }, { 19558, 10, -4 }, { -2245, 10, -4 }, { 4634, 10, -4 }, { -1076, 10, -4 }, { 8692, 10, -4 }, { -13469, 10, -4 }, { 14606, 10, -4 }, { -58, 10, -4 }, { 8965, 10, -4 }, { -1573, 10, -3 }, { 4213, 10, -4 }, { -19168, 10, -4 }, { 12958, 10, -4 }, { -10911, 10, -4 }, { 1512, 10, -3 }, { -8749, 10, -4 }, { -317, 10, -3 }, { 6309, 10, -4 }, { -2216, 10, -4 }, { 14245, 10, -4 }, { -21385, 10, -4 }, { 8723, 10, -4 }, { -1356, 10, -3 }, { -11247, 10, -4 }, { -22791, 10, -4 }, { -21635, 10, -4 }, { 13366, 10, -4 }, { -2848, 10, -4 }, { 6686, 10, -4 }, { -3635, 10, -4 }, { -107, 10, -4 }, { 15954, 10, -4 }, { -11025, 10, -4 }, { -21142, 10, -4 }, { 17256, 10, -4 }, { 23618, 10, -4 }, { 5689, 10, -4 }, { 16873, 10, -4 }, { -1561, 10, -3 }, { -22307, 10, -4 }, { -22134, 10, -4 }, { -11818, 10, -4 }, { -28008, 10, -4 }, { 21776, 10, -4 }, { -21257, 10, -4 }, { -17416, 10, -4 }, { 6435, 10, -4 }, { 17949, 10, -4 }, { 22501, 10, -4 }, { -1513, 10, -3 }, { -2213, 10, -3 }, { -31422, 10, -4 }, { -14563, 10, -4 }, { -10407, 10, -4 }, { -30876, 10, -4 }, { -28824, 10, -4 }, { 28001, 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 "009A49C700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885458, 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 { 40596, 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 { "11578080 2 17059778965363534618", "13617811 41 18042110103282187477", "14117953 113 17684920306907381335", "14840074 17 18261126183731286415", "15210252 30 17391341188843475510", "17357779 13 17907877432711071194", "21285901 2 17766270260274440351", "21304303 94 18198349463626125046", "23559900 14 17606111784552740456", "238 59 18041854895898047608", "27425 322 16226620559394087021", "3052486 1 18189041148683054898", "3298306 158 18261389980247956329", "484985 159 17485967178507677750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56835, 10, -2 }, { 925, 10, -2 }, { 458, 10, -2 }, { 238, 10, -2 }, { 17, 10, -2 }, { 533, 10, -2 }, { -12, 10, -2 }, { -198, 10, -2 }, { -459, 10, -2 }, { 484, 10, -2 }, { -135, 10, -2 }, { -22, 10, -2 }, { -34, 10, -2 }, { -119, 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 { 1183709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3243, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 231, 227, 271, 136, 3, 267, 262, 193, 232, 294, 17, 285, 92, 219, 181, 259, 125, 148, 146, 8, 199, 174, 253, 203, 110, 164, 236, 143, 153, 128, 217, 251, 32, 239, 108, 145, 35, 162, 170, 19, 163, 165, 11, 208, 179, 276, 245, 278, 216, 195, 74, 96, 141, 89, 292, 263, 129, 109, 242, 233, 189, 257, 26, 121, 156, 90, 127, 198, 254, 150, 4, 212, 187, 94, 250, 177, 185, 81, 202, 293, 158, 104, 173, 67, 247, 283, 268, 130, 75, 124, 277, 40, 221, 34, 273, 13, 184, 178, 147, 142, 171, 134, 100, 48, 72, 160, 103, 140, 155, 99, 80, 180, 149, 290, 159, 248, 168, 286, 220, 122, 244, 62, 31, 55, 86, 157, 7, 25, 120, 275, 12, 112, 68, 284, 95, 210, 93, 291, 105, 139, 223, 264, 144, 161, 60, 281, 261, 58, 21, 5, 172, 288, 29, 188, 272, 69, 24, 88, 14, 211, 77, 51, 133, 2, 45, 18, 16, 258, 225, 240, 207, 296, 298, 116, 154, 215, 91, 132, 166, 15, 71, 269, 151, 279, 6, 85, 201, 9, 84, 123, 63, 186, 138, 206, 30, 265, 280, 190, 119, 230, 274, 213, 256, 226, 241, 107, 66, 10, 222, 249, 167, 47, 23, 260, 111, 114, 118, 237, 79, 152, 41, 182, 229, 49, 135, 175, 209, 53, 36, 183, 113, 61, 282, 228, 65, 200, 287, 131, 64, 176, 59, 101, 83, 106, 297, 191, 28, 266, 169, 218, 56, 289, 82, 57, 46, 234, 246, 42, 39, 102, 197, 38, 50, 295, 52, 76, 238, 214, 235, 44, 243, 27, 78, 224, 255, 22, 252, 87, 73, 205, 126, 98, 137, 97, 192, 70, 117, 194, 20, 33, 37, 43, 204, 270, 196, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.43", "10 0.28", "11 0.1", "12 0.37", "13 0.37", "14 0.09", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.53", "20 0.09", "21 0.4", "22 0.09", "25 0.63", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "4 -0.57", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "60 0.45" } }, { 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 { 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 { "8", "1 15 hydrophobe", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "4 6 7 8 9 hydrophobe", "6 11 14 16 17 18 19 rings", "6 20 22 26 27 28 29 rings" } } }, count { heavy-atom 29, 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 5 } } }