PC-Compounds ::= { { id { id cid 69762095 }, 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 }, element { o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 10, 5, 7, 9, 10, 12, 39, 18, 20, 6, 8, 10, 11, 13, 31, 32, 14, 33, 34, 35, 36, 16, 37, 17, 20, 19, 38, 16, 40, 17, 18, 21, 41, 42, 23, 22, 43, 44, 24, 45, 26, 27, 25, 46, 25, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52, 53 }, order { double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 13, ltop 7, lbottom 38, right 19, rtop 22, rbottom 43, 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 }, conformers { { x { { 17788, 10, -4 }, { 31945, 10, -4 }, { 5939, 10, -4 }, { -23481, 10, -4 }, { 37151, 10, -4 }, { 30345, 10, -4 }, { 28798, 10, -4 }, { 49272, 10, -4 }, { 29629, 10, -4 }, { 17414, 10, -4 }, { 35659, 10, -4 }, { -7364, 10, -4 }, { 14784, 10, -4 }, { 54589, 10, -4 }, { -30997, 10, -4 }, { 47782, 10, -4 }, { -17684, 10, -4 }, { -33476, 10, -4 }, { 11711, 10, -4 }, { -10773, 10, -4 }, { -41673, 10, -4 }, { -188, 10, -3 }, { -46703, 10, -4 }, { -54804, 10, -4 }, { -57318, 10, -4 }, { -12948, 10, -4 }, { -3687, 10, -4 }, { -25825, 10, -4 }, { -16563, 10, -4 }, { -27631, 10, -4 }, { 29421, 10, -4 }, { 35958, 10, -4 }, { 5478, 10, -3 }, { 32875, 10, -4 }, { 18982, 10, -4 }, { 35268, 10, -4 }, { 30447, 10, -4 }, { 7085, 10, -4 }, { 743, 10, -3 }, { 6404, 10, -3 }, { 51924, 10, -4 }, { -15418, 10, -4 }, { 19722, 10, -4 }, { -3654, 10, -4 }, { -39865, 10, -4 }, { -4894, 10, -3 }, { -63028, 10, -4 }, { -67534, 10, -4 }, { -12028, 10, -4 }, { 4822, 10, -4 }, { -34441, 10, -4 }, { -17973, 10, -4 }, { -37657, 10, -4 } }, y { { -28747, 10, -4 }, { -623, 10, -4 }, { -10291, 10, -4 }, { -29286, 10, -4 }, { -3173, 10, -4 }, { -11398, 10, -4 }, { 12914, 10, -4 }, { 2656, 10, -4 }, { -11528, 10, -4 }, { -17769, 10, -4 }, { -13795, 10, -4 }, { -13595, 10, -4 }, { 1608, 10, -3 }, { 26, 10, -3 }, { -8616, 10, -4 }, { -7965, 10, -4 }, { -5063, 10, -4 }, { -20988, 10, -4 }, { 25981, 10, -4 }, { -25486, 10, -4 }, { -199, 10, -4 }, { 29351, 10, -4 }, { -2451, 10, -3 }, { -3974, 10, -4 }, { -16145, 10, -4 }, { 25141, 10, -4 }, { 36752, 10, -4 }, { 28334, 10, -4 }, { 39944, 10, -4 }, { 35736, 10, -4 }, { 1387, 10, -3 }, { 20165, 10, -4 }, { 9001, 10, -4 }, { -8738, 10, -4 }, { -14008, 10, -4 }, { -2052, 10, -3 }, { -20189, 10, -4 }, { 9717, 10, -4 }, { -1296, 10, -4 }, { 4776, 10, -4 }, { -9836, 10, -4 }, { 4288, 10, -4 }, { 32007, 10, -4 }, { -32923, 10, -4 }, { 9246, 10, -4 }, { -33994, 10, -4 }, { 2534, 10, -4 }, { -19175, 10, -4 }, { 19538, 10, -4 }, { 40102, 10, -4 }, { 25126, 10, -4 }, { 45704, 10, -4 }, { 3823, 10, -3 } }, z { { -3021, 10, -4 }, { -15796, 10, -4 }, { 5475, 10, -4 }, { -5732, 10, -4 }, { -2912, 10, -4 }, { 6064, 10, -4 }, { -19867, 10, -4 }, { 782, 10, -4 }, { -2504, 10, -3 }, { 2434, 10, -4 }, { 18735, 10, -4 }, { 3029, 10, -4 }, { -15648, 10, -4 }, { 13454, 10, -4 }, { 4113, 10, -4 }, { 2243, 10, -3 }, { 6665, 10, -4 }, { -2192, 10, -4 }, { -7119, 10, -4 }, { -3088, 10, -4 }, { 7672, 10, -4 }, { -2568, 10, -4 }, { -4728, 10, -4 }, { 5019, 10, -4 }, { -1192, 10, -4 }, { -994, 10, -3 }, { 9115, 10, -4 }, { -5628, 10, -4 }, { 13427, 10, -4 }, { 6055, 10, -4 }, { -30777, 10, -4 }, { -15822, 10, -4 }, { -6113, 10, -4 }, { -35127, 10, -4 }, { -25575, 10, -4 }, { -22317, 10, -4 }, { 25812, 10, -4 }, { -19917, 10, -4 }, { 10003, 10, -4 }, { 16323, 10, -4 }, { 32294, 10, -4 }, { 11732, 10, -4 }, { -29, 10, -2 }, { -6373, 10, -4 }, { 12726, 10, -4 }, { -9579, 10, -4 }, { 7827, 10, -4 }, { -3293, 10, -4 }, { -19195, 10, -4 }, { 14996, 10, -4 }, { -1141, 10, -3 }, { 22526, 10, -4 }, { 9405, 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 "04287C2F00000017" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 114512, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40628, 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 { "10064457 181 17764308336926357112", "10369192 42 16844717772742119192", "10670039 82 18337404751089181350", "11513181 2 18056205670082157111", "11578080 2 17845101671147968424", "12166972 35 17530677728013813270", "12422481 6 17902824902109633057", "12553582 1 18338249240148397239", "12788726 201 18337689592935279380", "13140716 1 18192433184598442770", "13692114 37 17763740997558946881", "14081887 123 18341891831934844432", "14394314 77 18338240474363486497", "14464042 87 18260829310785019248", "14705955 166 17489031457163363432", "14910302 57 17917157108495655103", "15297060 5 17912930482924776777", "15420108 30 17268622510335600572", "18336668 15 18186794811846412421", "18681886 176 18127128804312090274", "20764821 26 18411410739465781993", "21033650 10 18266199269899102386", "21133410 90 18265872788081858781", "23557571 272 18271812280900586398", "244849 19 17345187788947184366", "3052486 1 18262244309478213628", "345986 75 18042103445465342634", "392239 28 18413106147709471856", "4066623 53 18191001561300390205", "463206 1 18265055923713563187", "469060 322 18410583855245144345", "5895379 119 18339373972098325292", "6287921 2 17115519441815425681", "653340 110 18269837523314880377", "7064713 232 18049441444288329880", "9961470 85 17762891074806496737" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59657, 10, -2 }, { 1086, 10, -2 }, { 476, 10, -2 }, { 174, 10, -2 }, { 88, 10, -2 }, { 447, 10, -2 }, { 31, 10, -2 }, { -597, 10, -2 }, { -265, 10, -2 }, { 438, 10, -2 }, { -31, 10, -2 }, { -257, 10, -2 }, { 18, 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 { 1307294, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 321, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 23, 213, 230, 181, 80, 166, 243, 304, 107, 291, 240, 344, 354, 211, 16, 262, 26, 319, 32, 346, 77, 349, 301, 280, 155, 285, 193, 171, 122, 362, 109, 345, 265, 42, 219, 13, 25, 125, 170, 79, 185, 360, 260, 56, 267, 61, 326, 116, 231, 169, 178, 327, 182, 38, 353, 229, 152, 339, 307, 137, 190, 324, 335, 70, 270, 154, 156, 75, 41, 276, 251, 130, 256, 275, 132, 30, 347, 197, 96, 357, 322, 296, 113, 164, 135, 250, 40, 341, 338, 168, 112, 103, 209, 358, 340, 141, 165, 129, 330, 151, 237, 78, 216, 343, 222, 72, 186, 105, 303, 364, 247, 144, 99, 52, 259, 317, 220, 158, 308, 342, 136, 257, 196, 117, 102, 320, 204, 64, 233, 198, 367, 207, 246, 325, 145, 249, 351, 192, 352, 51, 3, 272, 91, 74, 315, 332, 225, 318, 44, 274, 356, 253, 142, 62, 126, 71, 84, 76, 311, 48, 214, 69, 278, 355, 200, 261, 312, 309, 100, 118, 81, 187, 39, 329, 313, 254, 88, 176, 121, 101, 120, 83, 17, 331, 8, 283, 273, 183, 281, 160, 195, 172, 217, 67, 14, 82, 94, 12, 336, 300, 6, 58, 232, 284, 269, 60, 266, 59, 115, 234, 215, 258, 111, 350, 294, 179, 299, 334, 98, 224, 328, 188, 57, 114, 221, 46, 337, 298, 150, 279, 110, 242, 305, 223, 241, 290, 10, 277, 203, 33, 66, 159, 365, 37, 348, 133, 157, 143, 226, 173, 201, 134, 333, 210, 228, 89, 104, 127, 292, 264, 29, 55, 286, 191, 18, 53, 302, 162, 47, 306, 289, 239, 108, 366, 5, 128, 50, 11, 205, 314, 163, 85, 359, 147, 34, 153, 321, 35, 167, 282, 54, 138, 27, 22, 149, 1, 97, 363, 288, 90, 268, 361, 148, 31, 238, 2, 146, 87, 184, 316, 227, 20, 295, 287, 235, 49, 263, 245, 199, 131, 297, 161, 218, 248, 310, 7, 106, 175, 177, 206, 194, 123, 119, 271, 202, 92, 15, 95, 323, 21, 28, 189, 208, 24, 63, 236, 73, 244, 86, 19, 139, 180, 65, 255, 9, 212, 68, 43, 93, 45, 124, 140, 36, 4, 174, 293, 252 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.57", "10 0.54", "11 -0.15", "12 0.12", "13 -0.29", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.31", "19 -0.18", "2 -0.84", "20 0.16", "21 -0.15", "22 0.03", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.55", "30 -0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.1", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 0.09", "7 0.51", "8 -0.15", "9 0.37" } }, { 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 { 7, 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 1 acceptor", "1 2 cation", "1 3 donor", "1 4 acceptor", "6 15 18 21 23 24 25 rings", "6 22 26 27 28 29 30 rings", "6 4 12 15 17 18 20 rings", "6 5 6 8 11 14 16 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }