PC-Compounds ::= { { id { id cid 65280110 }, 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 }, element { s, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 9, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17 }, aid2 { 4, 8, 5, 25, 26, 8, 10, 10, 6, 7, 18, 8, 19, 20, 12, 13, 10, 11, 21, 22, 16, 23, 24, 14, 27, 15, 28, 17, 29, 17, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { -8024, 10, -4 }, { 25284, 10, -4 }, { -17816, 10, -4 }, { -23372, 10, -4 }, { 1449, 10, -3 }, { 5309, 10, -4 }, { 19896, 10, -4 }, { -7018, 10, -4 }, { -39699, 10, -4 }, { -26612, 10, -4 }, { -38787, 10, -4 }, { 12808, 10, -4 }, { 32045, 10, -4 }, { 17868, 10, -4 }, { 37105, 10, -4 }, { -33494, 10, -4 }, { 30017, 10, -4 }, { 8576, 10, -4 }, { 1915, 10, -4 }, { 10965, 10, -4 }, { -44009, 10, -4 }, { -46736, 10, -4 }, { -32342, 10, -4 }, { -48784, 10, -4 }, { 21186, 10, -4 }, { 30382, 10, -4 }, { 3355, 10, -4 }, { 37721, 10, -4 }, { 12349, 10, -4 }, { 46542, 10, -4 }, { -39453, 10, -4 }, { -23052, 10, -4 }, { -33967, 10, -4 }, { 33952, 10, -4 } }, y { { 468, 10, -3 }, { 24169, 10, -4 }, { 12551, 10, -4 }, { -1015, 10, -4 }, { 1481, 10, -3 }, { 21776, 10, -4 }, { 1643, 10, -4 }, { 13667, 10, -4 }, { 1151, 10, -4 }, { 4227, 10, -4 }, { -9296, 10, -4 }, { -10071, 10, -4 }, { 1045, 10, -4 }, { -22385, 10, -4 }, { -11267, 10, -4 }, { -22702, 10, -4 }, { -22983, 10, -4 }, { 13194, 10, -4 }, { 31446, 10, -4 }, { 23953, 10, -4 }, { 10366, 10, -4 }, { -2389, 10, -4 }, { -5569, 10, -4 }, { -1072, 10, -3 }, { 32933, 10, -4 }, { 20353, 10, -4 }, { -9789, 10, -4 }, { 9994, 10, -4 }, { -31506, 10, -4 }, { -11733, 10, -4 }, { -26511, 10, -4 }, { -22022, 10, -4 }, { -3005, 10, -3 }, { -32569, 10, -4 } }, z { { -19629, 10, -4 }, { 12534, 10, -4 }, { 2376, 10, -4 }, { -16157, 10, -4 }, { 8701, 10, -4 }, { -1756, 10, -4 }, { 4247, 10, -4 }, { -5044, 10, -4 }, { 1683, 10, -4 }, { -4337, 10, -4 }, { 12992, 10, -4 }, { 6907, 10, -4 }, { -258, 10, -3 }, { 2743, 10, -4 }, { -6746, 10, -4 }, { 815, 10, -3 }, { -4084, 10, -4 }, { 17821, 10, -4 }, { 2191, 10, -4 }, { -10914, 10, -4 }, { 5785, 10, -4 }, { -5957, 10, -4 }, { 21044, 10, -4 }, { 17259, 10, -4 }, { 15748, 10, -4 }, { 205, 10, -2 }, { 12265, 10, -4 }, { -4978, 10, -4 }, { 482, 10, -3 }, { -12102, 10, -4 }, { -205, 10, -4 }, { 495, 10, -3 }, { 16252, 10, -4 }, { -7337, 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 "03E4186E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212363, 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 { 35521, 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 { "11552529 35 17844815974161182291", "117890 22 18335993068232311987", "12035758 1 18269264837609408104", "12202030 40 17968086495678450601", "12506688 2 18410297977720927402", "12553582 1 18128524990673371398", "12633257 1 18267872687878756947", "13533116 47 18272090556728126371", "13583140 156 17915457410317894321", "14251732 17 11167668624992271222", "14251740 57 17682986614596204043", "14251745 187 17968106359912933010", "14251764 30 17987255368676467286", "15276787 5 14117225123334120862", "15375462 189 18202278066116989132", "15422964 175 18335979856791531557", "15527383 91 18343027670364192729", "15635459 17 18335134298048036355", "17357779 13 17896328076515557899", "17492 54 16445062900525951110", "17834074 16 18335144180551389603", "19766037 51 18336551521011751599", "20645477 70 18200013114976495357", "21713013 43 17822860770751871111", "21731516 1 18128519480214350388", "221490 88 18410297978201189650", "22445834 79 18202557371861175053", "23402539 116 15791732979842973342", "23557571 272 17240474793299339381", "23559900 14 18334012808861668645", "2748010 2 18263910180820403644", "2838139 119 16009617757812706614", "3323516 105 18408328799708864130", "458136 41 18197497539947110776", "81228 2 17192329159563253320" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33876, 10, -2 }, { 705, 10, -2 }, { 264, 10, -2 }, { 138, 10, -2 }, { 321, 10, -2 }, { 39, 10, -2 }, { -43, 10, -2 }, { 346, 10, -2 }, { 87, 10, -2 }, { -112, 10, -2 }, { 64, 10, -2 }, { 46, 10, -2 }, { -25, 10, -2 }, { 145, 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 { 6896, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 199, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 32, 241, 190, 154, 302, 244, 272, 155, 87, 139, 180, 10, 73, 312, 229, 214, 29, 314, 14, 67, 7, 53, 96, 34, 200, 166, 228, 167, 253, 264, 163, 236, 74, 296, 181, 151, 171, 42, 21, 321, 146, 153, 189, 144, 209, 289, 40, 176, 231, 258, 215, 223, 18, 12, 92, 304, 43, 113, 137, 118, 270, 131, 285, 239, 108, 219, 157, 259, 47, 183, 76, 273, 81, 299, 295, 140, 70, 50, 199, 185, 267, 125, 117, 205, 2, 128, 178, 254, 225, 164, 319, 208, 114, 211, 179, 308, 275, 232, 48, 135, 152, 160, 38, 238, 262, 197, 134, 66, 161, 132, 266, 3, 93, 249, 222, 94, 44, 150, 195, 15, 141, 112, 23, 59, 13, 174, 245, 186, 5, 107, 65, 170, 49, 257, 226, 281, 172, 37, 46, 103, 82, 311, 4, 182, 22, 203, 323, 58, 71, 19, 221, 301, 261, 184, 162, 317, 104, 133, 62, 9, 57, 68, 276, 291, 54, 230, 286, 72, 148, 298, 322, 201, 143, 175, 158, 55, 227, 85, 95, 313, 101, 192, 20, 210, 142, 88, 156, 100, 41, 240, 274, 6, 75, 252, 69, 25, 303, 207, 284, 45, 309, 136, 124, 91, 86, 288, 123, 27, 26, 235, 52, 145, 102, 320, 246, 30, 234, 268, 149, 193, 63, 224, 282, 31, 51, 293, 122, 294, 237, 220, 256, 24, 218, 279, 60, 242, 39, 16, 318, 80, 35, 310, 110, 278, 109, 36, 305, 106, 315, 120, 79, 77, 159, 11, 204, 56, 290, 283, 129, 188, 187, 165, 248, 277, 169, 243, 216, 99, 111, 206, 121, 126, 306, 233, 147, 271, 84, 217, 115, 90, 307, 287, 78, 33, 177, 297, 116, 247, 263, 213, 300, 198, 119, 105, 280, 17, 191, 130, 98, 255, 212, 97, 64, 260, 89, 61, 173, 316, 251, 202, 250, 8, 127, 292, 168, 265, 194, 196, 138, 269, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 0.18", "10 0.34", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "17 -0.15", "2 -0.99", "25 0.36", "26 0.36", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.15", "4 -0.51", "5 0.41", "6 0.18", "7 -0.14", "8 0.2", "9 0.18" } }, { 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 { 5, 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 { "7", "1 16 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "3 3 4 10 cation", "5 1 3 4 8 10 rings", "6 7 12 13 14 15 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }