PC-Compounds ::= { { id { id cid 10206278 }, 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 }, element { p, p, p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 9, 10, 13, 15, 16, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 28 }, aid2 { 7, 8, 10, 11, 8, 12, 13, 14, 12, 15, 16, 17, 23, 25, 22, 36, 24, 37, 26, 27, 39, 42, 43, 44, 19, 25, 27, 28, 27, 29, 29, 40, 41, 23, 24, 30, 26, 31, 25, 32, 33, 34, 35, 29, 38 }, order { single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 5, top 24, bottom 23, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 4, top 22, bottom 26, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 6, top 25, bottom 22, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 4, top 18, bottom 24, below 33, parity clockwise, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 5273, 10, -4 }, { -20135, 10, -4 }, { -35548, 10, -4 }, { 17722, 10, -4 }, { 49502, 10, -4 }, { 41366, 10, -4 }, { 20344, 10, -4 }, { -408, 10, -3 }, { 4487, 10, -4 }, { 217, 10, -3 }, { 306, 10, -3 }, { -22241, 10, -4 }, { -24871, 10, -4 }, { -27012, 10, -4 }, { -29894, 10, -4 }, { -43352, 10, -4 }, { -43579, 10, -4 }, { 781, 10, -3 }, { 4349, 10, -4 }, { -8861, 10, -4 }, { -22219, 10, -4 }, { 35639, 10, -4 }, { 29595, 10, -4 }, { 3223, 10, -3 }, { 18472, 10, -4 }, { 25974, 10, -4 }, { 1257, 10, -4 }, { -5141, 10, -4 }, { -12316, 10, -4 }, { 30776, 10, -4 }, { 3624, 10, -3 }, { 32458, 10, -4 }, { 17058, 10, -4 }, { 18788, 10, -4 }, { 34858, 10, -4 }, { 52863, 10, -4 }, { 40857, 10, -4 }, { -8395, 10, -4 }, { 5635, 10, -4 }, { -24624, 10, -4 }, { -27528, 10, -4 }, { -25354, 10, -4 }, { -35993, 10, -4 }, { -52273, 10, -4 } }, y { { -34568, 10, -4 }, { -20462, 10, -4 }, { 4381, 10, -4 }, { -2615, 10, -4 }, { 2828, 10, -4 }, { 16468, 10, -4 }, { -29538, 10, -4 }, { -22004, 10, -4 }, { 35624, 10, -4 }, { -45315, 10, -4 }, { -39737, 10, -4 }, { -4752, 10, -4 }, { -21904, 10, -4 }, { -29718, 10, -4 }, { 1863, 10, -3 }, { -1435, 10, -4 }, { 4889, 10, -4 }, { 17295, 10, -4 }, { 10137, 10, -4 }, { 33939, 10, -4 }, { 3113, 10, -3 }, { 4383, 10, -4 }, { -7553, 10, -4 }, { 15807, 10, -4 }, { 11739, 10, -4 }, { -18993, 10, -4 }, { 29296, 10, -4 }, { 14707, 10, -4 }, { 27341, 10, -4 }, { 5907, 10, -4 }, { -11327, 10, -4 }, { 25557, 10, -4 }, { 14561, 10, -4 }, { -15724, 10, -4 }, { -22833, 10, -4 }, { 1123, 10, -3 }, { 8147, 10, -4 }, { 9376, 10, -4 }, { -54446, 10, -4 }, { 25643, 10, -4 }, { 39631, 10, -4 }, { -30848, 10, -4 }, { 26302, 10, -4 }, { 2048, 10, -4 } }, z { { 2699, 10, -4 }, { -1995, 10, -4 }, { -5947, 10, -4 }, { -8491, 10, -4 }, { 7285, 10, -4 }, { -15148, 10, -4 }, { -364, 10, -4 }, { -1258, 10, -4 }, { -14869, 10, -4 }, { -8987, 10, -4 }, { 16617, 10, -4 }, { -5124, 10, -4 }, { 13393, 10, -4 }, { -11594, 10, -4 }, { -11072, 10, -4 }, { -18849, 10, -4 }, { 6716, 10, -4 }, { -1438, 10, -4 }, { 9678, 10, -4 }, { 3304, 10, -4 }, { 22525, 10, -4 }, { 5142, 10, -4 }, { -2057, 10, -4 }, { -4219, 10, -4 }, { -9333, 10, -4 }, { 7252, 10, -4 }, { -4795, 10, -4 }, { 1705, 10, -3 }, { 13878, 10, -4 }, { 1485, 10, -3 }, { -993, 10, -3 }, { 739, 10, -4 }, { -19824, 10, -4 }, { 1485, 10, -3 }, { 12357, 10, -4 }, { 10844, 10, -4 }, { -2014, 10, -3 }, { 26118, 10, -4 }, { -8074, 10, -4 }, { 30713, 10, -4 }, { 20965, 10, -4 }, { 17391, 10, -4 }, { -11458, 10, -4 }, { -20972, 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 "009BBC4600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -53814, 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 { 96559, 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 { "10708813 3 17835798595252999474", "11370993 70 18261944206679785582", "11513181 2 17772467889714570407", "12422481 6 17406008262448827225", "12553582 1 18124890207042620146", "12788726 201 17916599652127438217", "13122387 1 17041194641456952006", "13140716 1 18409164398450022122", "1361 2 16176776123546473461", "14081887 123 18201144534005990520", "14251757 17 17318710393182143085", "14251757 5 18048618180925173188", "17093844 170 18264757779715698980", "20600515 1 18270678787428780692", "20764821 26 18123460850679839791", "20775438 99 16689033703154374647", "22113638 7 18337946904357144630", "23536364 44 16896843595774653324", "23558518 356 18127419955643864324", "238 59 16689634070614347407", "7226269 152 18269832176839784400" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50626, 10, -2 }, { 669, 10, -2 }, { 562, 10, -2 }, { 158, 10, -2 }, { 46, 10, -2 }, { 336, 10, -2 }, { -31, 10, -2 }, { -107, 10, -2 }, { 128, 10, -2 }, { -76, 10, -2 }, { -5, 10, -1 }, { -81, 10, -2 }, { -65, 10, -2 }, { -141, 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 { 100481, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3017, 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, 29, 120, 40, 258, 78, 137, 101, 159, 224, 288, 180, 119, 46, 266, 19, 281, 65, 272, 62, 186, 182, 294, 21, 291, 36, 136, 289, 202, 28, 48, 122, 290, 49, 205, 89, 63, 74, 133, 17, 233, 123, 204, 248, 66, 228, 243, 121, 293, 112, 25, 86, 229, 71, 175, 198, 264, 72, 280, 4, 226, 262, 208, 47, 249, 111, 135, 251, 268, 275, 91, 245, 225, 259, 254, 270, 108, 84, 128, 154, 60, 2, 14, 152, 55, 146, 138, 20, 267, 287, 45, 110, 100, 188, 59, 34, 284, 273, 147, 76, 13, 178, 58, 164, 256, 168, 237, 297, 22, 260, 96, 247, 44, 61, 97, 41, 179, 163, 114, 69, 257, 43, 232, 142, 31, 161, 298, 12, 132, 143, 238, 127, 57, 42, 102, 52, 158, 88, 93, 215, 75, 274, 282, 16, 239, 99, 23, 172, 292, 199, 117, 115, 148, 244, 207, 126, 241, 246, 83, 194, 9, 5, 51, 105, 87, 70, 210, 53, 201, 165, 209, 222, 242, 106, 174, 130, 18, 269, 124, 125, 162, 283, 15, 299, 170, 54, 216, 296, 77, 200, 227, 67, 26, 139, 169, 85, 94, 6, 3, 184, 261, 145, 231, 271, 149, 295, 113, 80, 153, 173, 64, 32, 196, 197, 118, 116, 255, 191, 150, 195, 240, 181, 183, 220, 212, 177, 234, 82, 217, 203, 156, 8, 81, 278, 92, 39, 193, 206, 30, 263, 98, 219, 95, 160, 157, 109, 230, 213, 167, 185, 253, 192, 155, 189, 24, 33, 187, 211, 171, 250, 235, 285, 131, 35, 221, 166, 214, 56, 140, 223, 68, 144, 50, 141, 104, 276, 38, 236, 7, 265, 103, 27, 134, 277, 279, 79, 286, 252, 129, 37, 10, 107, 151, 73, 176, 218, 190, 90, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.54", "13 -0.77", "14 -0.7", "15 -0.77", "16 -0.77", "17 -0.7", "18 -0.3", "19 -0.51", "2 1.51", "20 -0.66", "21 -0.85", "22 0.28", "23 0.28", "24 0.28", "25 0.58", "26 0.28", "27 0.84", "28 0.39", "29 0.5", "3 1.51", "36 0.4", "37 0.4", "38 0.06", "39 0.5", "4 -0.56", "40 0.4", "41 0.4", "42 0.5", "43 0.5", "44 0.5", "5 -0.68", "6 -0.68", "7 -0.55", "8 -0.54", "9 -0.57" } }, { 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 { 9, 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 { "19", "1 10 acceptor", "1 11 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 16 acceptor", "1 17 acceptor", "1 19 acceptor", "1 20 donor", "1 21 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 9 acceptor", "4 3 15 16 17 anion", "5 4 22 23 24 25 rings", "6 18 19 20 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }