PC-Compounds ::= { { id { id cid 135069 }, 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 }, element { o, o, o, o, o, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 42, 7, 43, 9, 45, 25, 59, 25, 7, 8, 26, 9, 27, 13, 28, 29, 15, 30, 11, 12, 31, 32, 14, 33, 34, 16, 35, 36, 14, 37, 38, 17, 39, 19, 40, 41, 18, 44, 22, 46, 47, 48, 49, 50, 21, 23, 51, 52, 24, 53, 54, 23, 55, 56, 25, 57, 58 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 8, lbottom 37, right 14, rtop 11, rbottom 38, parity any, type planar }, planar { left 15, ltop 9, lbottom 39, right 17, rtop 18, rbottom 44, parity any, type planar }, planar { left 22, ltop 18, lbottom 55, right 23, rtop 20, rbottom 56, parity any, 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 }, conformers { { x { { 8903, 10, -4 }, { 23559, 10, -4 }, { 45283, 10, -4 }, { -10742, 10, -4 }, { -18729, 10, -4 }, { 10651, 10, -4 }, { 2204, 10, -3 }, { -2565, 10, -4 }, { 35605, 10, -4 }, { -4945, 10, -3 }, { -36158, 10, -4 }, { -6071, 10, -3 }, { -13854, 10, -4 }, { -24936, 10, -4 }, { 40916, 10, -4 }, { -73999, 10, -4 }, { 44336, 10, -4 }, { 4963, 10, -3 }, { -85285, 10, -4 }, { 21616, 10, -4 }, { 6998, 10, -4 }, { 40765, 10, -4 }, { 30475, 10, -4 }, { 5053, 10, -4 }, { -9402, 10, -4 }, { 13212, 10, -4 }, { 1936, 10, -3 }, { -5109, 10, -4 }, { -1468, 10, -4 }, { 34619, 10, -4 }, { -5251, 10, -3 }, { -4801, 10, -3 }, { -33552, 10, -4 }, { -37434, 10, -4 }, { -62137, 10, -4 }, { -57703, 10, -4 }, { -12769, 10, -4 }, { -26033, 10, -4 }, { 42197, 10, -4 }, { -76967, 10, -4 }, { -72641, 10, -4 }, { 6391, 10, -4 }, { 24551, 10, -4 }, { 43263, 10, -4 }, { 53607, 10, -4 }, { 59687, 10, -4 }, { 50653, 10, -4 }, { -82825, 10, -4 }, { -87182, 10, -4 }, { -9451, 10, -3 }, { 24792, 10, -4 }, { 22578, 10, -4 }, { 778, 10, -4 }, { 3583, 10, -4 }, { 4297, 10, -3 }, { 28261, 10, -4 }, { 8368, 10, -4 }, { 10755, 10, -4 }, { -20069, 10, -4 } }, y { { 14429, 10, -4 }, { 33096, 10, -4 }, { 33798, 10, -4 }, { -15604, 10, -4 }, { -26695, 10, -4 }, { 181, 10, -2 }, { 28443, 10, -4 }, { 23812, 10, -4 }, { 23325, 10, -4 }, { 11344, 10, -4 }, { 6131, 10, -4 }, { 957, 10, -4 }, { 13933, 10, -4 }, { 16043, 10, -4 }, { 11165, 10, -4 }, { 623, 10, -3 }, { -65, 10, -3 }, { -12772, 10, -4 }, { -3946, 10, -4 }, { -40613, 10, -4 }, { -36378, 10, -4 }, { -24695, 10, -4 }, { -28688, 10, -4 }, { -27327, 10, -4 }, { -23438, 10, -4 }, { 9071, 10, -4 }, { 37274, 10, -4 }, { 32978, 10, -4 }, { 26553, 10, -4 }, { 21232, 10, -4 }, { 20245, 10, -4 }, { 14561, 10, -4 }, { -3178, 10, -4 }, { 3572, 10, -4 }, { -2326, 10, -4 }, { -7891, 10, -4 }, { 4642, 10, -4 }, { 2533, 10, -3 }, { 12234, 10, -4 }, { 1515, 10, -3 }, { 9366, 10, -4 }, { 22416, 10, -4 }, { 25342, 10, -4 }, { -169, 10, -3 }, { 30631, 10, -4 }, { -15062, 10, -4 }, { -10784, 10, -4 }, { -1287, 10, -3 }, { -702, 10, -3 }, { 342, 10, -4 }, { -46287, 10, -4 }, { -47301, 10, -4 }, { -45357, 10, -4 }, { -31241, 10, -4 }, { -30547, 10, -4 }, { -22797, 10, -4 }, { -3252, 10, -3 }, { -18042, 10, -4 }, { -12974, 10, -4 } }, z { { -13973, 10, -4 }, { 13907, 10, -4 }, { -3541, 10, -4 }, { -19163, 10, -4 }, { -964, 10, -4 }, { -295, 10, -4 }, { 484, 10, -4 }, { 5128, 10, -4 }, { -4834, 10, -4 }, { 1185, 10, -4 }, { -4396, 10, -4 }, { 724, 10, -4 }, { 4008, 10, -4 }, { -3248, 10, -4 }, { 2273, 10, -4 }, { 62, 10, -2 }, { -3108, 10, -4 }, { 398, 10, -3 }, { 5557, 10, -4 }, { 7349, 10, -4 }, { 5849, 10, -4 }, { 185, 10, -3 }, { 9487, 10, -4 }, { -6306, 10, -4 }, { -8152, 10, -4 }, { 5369, 10, -4 }, { -5456, 10, -4 }, { -347, 10, -4 }, { 15684, 10, -4 }, { -15554, 10, -4 }, { -4459, 10, -4 }, { 1158, 10, -3 }, { 778, 10, -4 }, { -14983, 10, -4 }, { -9645, 10, -4 }, { 6467, 10, -4 }, { 955, 10, -3 }, { -8789, 10, -4 }, { 13035, 10, -4 }, { 557, 10, -4 }, { 16619, 10, -4 }, { -18919, 10, -4 }, { 19685, 10, -4 }, { -13902, 10, -4 }, { -7453, 10, -4 }, { 275, 10, -4 }, { 14719, 10, -4 }, { 114, 10, -2 }, { -4775, 10, -4 }, { 9592, 10, -4 }, { -1479, 10, -4 }, { 15979, 10, -4 }, { 4822, 10, -4 }, { 14928, 10, -4 }, { -7068, 10, -4 }, { 18377, 10, -4 }, { -15369, 10, -4 }, { -5198, 10, -4 }, { -20672, 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 "00020F9D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 182491, 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 { 60963, 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 { "10316853 100 18334579031427182426", "1100329 8 18411695487687152306", "13111901 25 18201437013501731887", "13122387 1 17402886731720452994", "13533116 47 18413388743735982545", "1361 2 18408886234818802177", "14114211 68 18042144123702451174", "14784336 7 18059563746397724449", "15110567 62 18409166584640558114", "15483637 11 18120094141633715579", "15927050 60 18268710687395421567", "16760501 71 18410856538824933755", "21197605 99 18411141346527506563", "338550 245 18335701697640018540", "3680242 22 18341337673747543619", "5047190 2 18271793666776609351", "5309563 4 18120937205380220832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 1522, 10, -2 }, { 539, 10, -2 }, { 104, 10, -2 }, { 3694, 10, -2 }, { 211, 10, -2 }, { -19, 10, -2 }, { -84, 10, -2 }, { 329, 10, -2 }, { -771, 10, -2 }, { 78, 10, -2 }, { -6, 10, -2 }, { 15, 10, -2 }, { -85, 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 { 919247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2976, 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 { 1, 316, 54, 30, 193, 237, 24, 152, 110, 111, 150, 285, 96, 27, 230, 23, 301, 241, 8, 239, 36, 43, 259, 142, 319, 161, 303, 205, 261, 288, 45, 92, 39, 326, 2, 231, 253, 187, 178, 68, 95, 223, 221, 97, 182, 117, 278, 126, 249, 149, 198, 323, 158, 276, 47, 63, 67, 137, 116, 138, 328, 109, 151, 284, 33, 127, 75, 214, 250, 270, 174, 247, 10, 56, 141, 329, 317, 118, 234, 293, 50, 265, 49, 184, 5, 266, 73, 302, 94, 105, 191, 41, 148, 101, 140, 4, 218, 15, 255, 74, 195, 300, 124, 115, 200, 77, 201, 295, 216, 330, 227, 128, 262, 28, 82, 256, 263, 18, 283, 322, 98, 208, 229, 196, 192, 61, 291, 175, 194, 226, 86, 78, 147, 183, 155, 93, 327, 89, 169, 217, 280, 42, 29, 267, 64, 269, 21, 315, 204, 238, 14, 135, 292, 305, 26, 190, 172, 71, 312, 25, 242, 162, 311, 83, 66, 179, 166, 225, 40, 136, 325, 272, 290, 119, 274, 106, 180, 173, 156, 235, 188, 19, 298, 168, 279, 248, 76, 100, 240, 171, 144, 131, 104, 213, 246, 11, 160, 154, 271, 228, 203, 129, 57, 90, 296, 51, 236, 102, 121, 220, 277, 32, 16, 244, 308, 185, 143, 209, 281, 99, 130, 233, 245, 31, 62, 299, 224, 134, 9, 107, 80, 257, 163, 289, 210, 251, 170, 206, 58, 145, 3, 46, 70, 219, 287, 252, 260, 333, 88, 321, 304, 123, 34, 331, 108, 69, 157, 59, 133, 125, 199, 181, 38, 286, 120, 197, 318, 314, 55, 297, 275, 215, 268, 211, 207, 165, 222, 79, 113, 48, 53, 112, 177, 132, 85, 153, 81, 60, 72, 7, 324, 176, 313, 103, 264, 35, 320, 20, 243, 294, 6, 139, 282, 167, 202, 164, 52, 91, 114, 44, 189, 310, 122, 17, 212, 258, 146, 306, 37, 65, 22, 309, 87, 186, 12, 254, 332, 232, 84, 273, 13, 159, 307 } } } } }, 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 -0.68", "11 0.14", "13 -0.29", "14 -0.29", "15 -0.29", "17 -0.29", "18 0.28", "2 -0.68", "20 0.14", "22 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "42 0.4", "43 0.4", "44 0.15", "45 0.4", "5 -0.57", "55 0.15", "56 0.15", "59 0.5", "6 0.28", "7 0.28", "8 0.14", "9 0.42" } }, { 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 { 15, 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 21 23 24 hydrophobe", "5 10 11 12 14 16 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }