PC-Compounds ::= { { id { id cid 54693357 }, 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 }, element { s, s, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 13, 13, 17, 14, 36, 16, 22, 26, 19, 10, 16, 27, 18, 19, 31, 23, 11, 12, 14, 13, 23, 15, 16, 28, 19, 29, 30, 20, 21, 22, 32, 24, 33, 25, 25, 34, 35, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -18522, 10, -4 }, { -16107, 10, -4 }, { -21862, 10, -4 }, { -33317, 10, -4 }, { 45243, 10, -4 }, { 10447, 10, -4 }, { -28589, 10, -4 }, { 16344, 10, -4 }, { -25861, 10, -4 }, { -24975, 10, -4 }, { -22857, 10, -4 }, { -23061, 10, -4 }, { -19494, 10, -4 }, { -2421, 10, -3 }, { -27706, 10, -4 }, { -30131, 10, -4 }, { 1083, 10, -4 }, { 25258, 10, -4 }, { 9836, 10, -4 }, { 30936, 10, -4 }, { 28358, 10, -4 }, { 39716, 10, -4 }, { -24608, 10, -4 }, { 37135, 10, -4 }, { 42816, 10, -4 }, { 54125, 10, -4 }, { -30105, 10, -4 }, { -28911, 10, -4 }, { 1701, 10, -4 }, { 4475, 10, -4 }, { 14658, 10, -4 }, { 28558, 10, -4 }, { 24376, 10, -4 }, { 3955, 10, -3 }, { 49549, 10, -4 }, { -23185, 10, -4 }, { 5758, 10, -3 }, { 48989, 10, -4 }, { 63003, 10, -4 } }, y { { 5041, 10, -4 }, { 33534, 10, -4 }, { -24773, 10, -4 }, { -3407, 10, -3 }, { -22837, 10, -4 }, { 32366, 10, -4 }, { -1224, 10, -3 }, { 15624, 10, -4 }, { 23898, 10, -4 }, { -3235, 10, -4 }, { -7759, 10, -4 }, { 1075, 10, -3 }, { 16531, 10, -4 }, { -21384, 10, -4 }, { -30151, 10, -4 }, { -25759, 10, -4 }, { 33071, 10, -4 }, { 7493, 10, -4 }, { 27129, 10, -4 }, { -3798, 10, -4 }, { 10766, 10, -4 }, { -11816, 10, -4 }, { 18012, 10, -4 }, { 2747, 10, -4 }, { -8542, 10, -4 }, { -30597, 10, -4 }, { -8733, 10, -4 }, { -40718, 10, -4 }, { 27605, 10, -4 }, { 43307, 10, -4 }, { 125, 10, -2 }, { -6416, 10, -4 }, { 1933, 10, -3 }, { 5294, 10, -4 }, { -14324, 10, -4 }, { -34371, 10, -4 }, { -38963, 10, -4 }, { -34912, 10, -4 }, { -24862, 10, -4 } }, z { { -20067, 10, -4 }, { -10457, 10, -4 }, { -26406, 10, -4 }, { 18911, 10, -4 }, { -6838, 10, -4 }, { 5519, 10, -4 }, { 13149, 10, -4 }, { -987, 10, -3 }, { 26789, 10, -4 }, { 3229, 10, -4 }, { -9631, 10, -4 }, { 462, 10, -3 }, { -7373, 10, -4 }, { -13307, 10, -4 }, { -3746, 10, -4 }, { 10425, 10, -4 }, { -16402, 10, -4 }, { -2468, 10, -4 }, { -5577, 10, -4 }, { -8372, 10, -4 }, { 10733, 10, -4 }, { -1076, 10, -4 }, { 16866, 10, -4 }, { 18029, 10, -4 }, { 12125, 10, -4 }, { 1194, 10, -4 }, { 22554, 10, -4 }, { -5881, 10, -4 }, { -25849, 10, -4 }, { -18283, 10, -4 }, { -19405, 10, -4 }, { -18656, 10, -4 }, { 15986, 10, -4 }, { 2831, 10, -3 }, { 1836, 10, -3 }, { -27303, 10, -4 }, { -4967, 10, -4 }, { 9853, 10, -4 }, { 4066, 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 "03428DED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 679284, 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 { 50818, 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 { "107951 10 16519915169696366085", "10928967 22 17968102993044097946", "11370993 144 17630884903045448992", "11552529 35 17917135178814205844", "11578080 2 17552905636071556385", "12156800 1 15298947106543995624", "12422481 6 18268735890927704923", "12553582 1 18192713564611479878", "12596599 1 18334575741719227376", "12712778 12 17757806967837561338", "14114206 34 17458904843078540774", "14251757 5 18192153685987072878", "14659021 117 18115289112948557200", "151778 21 10590391072750960814", "15475509 35 17112144491238543067", "17809404 112 18124288726816397198", "17974551 9 17703792470652787952", "20775530 9 18190743222431202954", "21315759 227 17823689961744552522", "23598288 3 17605295998364539061", "23728640 28 18044642118903606597", "2818148 4 18116741627542732988", "3027735 51 17905026076711023389", "345986 75 17984159316179084899", "3737641 26 18265909114909329964", "392239 28 17196845300284430712", "56633871 153 18413393142051635711", "613672 6 18117818092376167314" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50435, 10, -2 }, { 872, 10, -2 }, { 487, 10, -2 }, { 218, 10, -2 }, { 1279, 10, -2 }, { 25, 10, -2 }, { -41, 10, -2 }, { 782, 10, -2 }, { -191, 10, -2 }, { -265, 10, -2 }, { 41, 10, -2 }, { -174, 10, -2 }, { -9, 10, -2 }, { 23, 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 { 1065995, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2824, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 48, 361, 379, 92, 14, 158, 165, 10, 8, 179, 215, 20, 225, 365, 161, 15, 75, 63, 255, 234, 151, 367, 67, 262, 175, 384, 62, 91, 29, 45, 354, 85, 87, 287, 352, 390, 219, 123, 159, 298, 44, 258, 7, 51, 363, 132, 36, 299, 323, 190, 213, 28, 80, 3, 232, 77, 266, 356, 11, 95, 2, 344, 35, 346, 345, 260, 74, 210, 318, 57, 98, 111, 70, 360, 374, 99, 310, 382, 250, 140, 197, 268, 275, 256, 297, 6, 118, 136, 386, 284, 332, 110, 317, 31, 324, 320, 201, 64, 185, 78, 336, 172, 59, 285, 291, 94, 120, 388, 153, 32, 157, 247, 138, 304, 43, 50, 16, 380, 288, 107, 366, 241, 5, 177, 270, 89, 167, 340, 55, 84, 305, 169, 19, 373, 315, 178, 4, 283, 192, 222, 112, 90, 66, 217, 229, 60, 350, 303, 276, 79, 81, 281, 364, 39, 108, 264, 191, 279, 314, 341, 9, 13, 295, 49, 93, 58, 166, 144, 73, 46, 154, 251, 378, 12, 102, 253, 104, 146, 342, 220, 325, 327, 282, 269, 122, 353, 306, 261, 173, 330, 331, 308, 370, 160, 309, 53, 339, 321, 293, 257, 195, 183, 137, 124, 381, 42, 147, 113, 21, 351, 239, 216, 23, 313, 203, 130, 199, 207, 188, 97, 83, 244, 149, 372, 189, 82, 348, 300, 230, 148, 357, 86, 223, 170, 265, 187, 114, 337, 246, 371, 26, 368, 206, 328, 30, 180, 271, 286, 96, 101, 326, 280, 106, 248, 322, 289, 311, 17, 209, 156, 211, 131, 163, 135, 150, 224, 129, 25, 387, 164, 126, 267, 273, 88, 184, 307, 263, 152, 139, 71, 214, 134, 236, 182, 233, 33, 375, 37, 296, 69, 333, 227, 292, 22, 302, 243, 202, 198, 335, 194, 38, 312, 18, 385, 68, 218, 240, 76, 141, 249, 27, 338, 205, 362, 274, 238, 316, 359, 121, 391, 193, 226, 221, 334, 40, 133, 109, 162, 301, 343, 319, 259, 237, 171, 252, 347, 24, 128, 208, 168, 155, 100, 358, 369, 376, 242, 254, 196, 389, 176, 349, 181, 186, 142, 204, 34, 41, 125, 355, 377, 235, 383, 52, 143, 329, 117, 228, 245, 200, 103, 115, 145, 65, 290, 294, 116, 56, 174, 72, 278, 54, 212, 277, 105, 119, 231, 127, 61, 272 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 -0.14", "16 0.62", "17 0.29", "18 0.12", "19 0.57", "2 -0.29", "20 -0.15", "21 -0.15", "22 0.08", "23 0.54", "24 -0.15", "25 -0.15", "26 0.28", "27 0.37", "28 0.15", "3 -0.53", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "4 -0.57", "5 -0.36", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.56" } }, { 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 { 6, 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 { "10", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 1 10 11 12 13 rings", "6 18 20 21 22 24 25 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 26, 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 27 } } }