PC-Compounds ::= { { id { id cid 54330946 }, 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 }, element { cl, cl, cl, p, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 6, 7, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18 }, aid2 { 11, 15, 18, 5, 6, 7, 8, 10, 16, 17, 10, 11, 12, 19, 20, 13, 14, 21, 15, 22, 15, 23, 24, 25, 26, 18, 27, 28 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 8, parity any, type tetrahedral }, planar { left 17, ltop 7, lbottom 27, right 18, rtop 3, rbottom 28, 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 }, conformers { { x { { -7968, 10, -4 }, { -58822, 10, -4 }, { 33315, 10, -4 }, { 22002, 10, -4 }, { 614, 10, -3 }, { 23028, 10, -4 }, { 28223, 10, -4 }, { 2828, 10, -3 }, { -14963, 10, -4 }, { -469, 10, -4 }, { -19207, 10, -4 }, { -24282, 10, -4 }, { -3277, 10, -3 }, { -37844, 10, -4 }, { -42089, 10, -4 }, { 3589, 10, -3 }, { 28198, 10, -4 }, { 33337, 10, -4 }, { 412, 10, -3 }, { 589, 10, -4 }, { -21149, 10, -4 }, { -36098, 10, -4 }, { -44993, 10, -4 }, { 34735, 10, -4 }, { 41293, 10, -4 }, { 41499, 10, -4 }, { 23676, 10, -4 }, { 37902, 10, -4 } }, y { { -21599, 10, -4 }, { -3982, 10, -4 }, { -39433, 10, -4 }, { 11595, 10, -4 }, { 8295, 10, -4 }, { 24571, 10, -4 }, { -276, 10, -4 }, { 13209, 10, -4 }, { 3678, 10, -4 }, { 6636, 10, -4 }, { -8824, 10, -4 }, { 13808, 10, -4 }, { -11194, 10, -4 }, { 11437, 10, -4 }, { -1065, 10, -4 }, { 2941, 10, -3 }, { -13286, 10, -4 }, { -22977, 10, -4 }, { -138, 10, -3 }, { 15821, 10, -4 }, { 23614, 10, -4 }, { -20938, 10, -4 }, { 19425, 10, -4 }, { 38411, 10, -4 }, { 21865, 10, -4 }, { 31903, 10, -4 }, { -14938, 10, -4 }, { -2138, 10, -3 } }, z { { 3565, 10, -4 }, { 3383, 10, -4 }, { -2194, 10, -4 }, { 5963, 10, -4 }, { 6053, 10, -4 }, { -3682, 10, -4 }, { -3125, 10, -4 }, { 19514, 10, -4 }, { -3854, 10, -4 }, { -6372, 10, -4 }, { 652, 10, -4 }, { -6116, 10, -4 }, { 2892, 10, -4 }, { -3878, 10, -4 }, { 627, 10, -4 }, { -714, 10, -3 }, { 626, 10, -4 }, { -6913, 10, -4 }, { -12248, 10, -4 }, { -12254, 10, -4 }, { -96, 10, -2 }, { 6406, 10, -4 }, { -568, 10, -3 }, { -13225, 10, -4 }, { -12913, 10, -4 }, { 1905, 10, -4 }, { 10298, 10, -4 }, { -16588, 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 "033D064200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 291205, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 10148, 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 { "10616163 171 17974853074993308834", "12107183 9 17910404892099924729", "12403259 226 18263923250590579917", "13533116 47 18272653450562142611", "138480 1 18265897960795151670", "13955234 65 18412547643231421800", "14178342 30 17912062143558646418", "14866123 147 17261314696168456811", "15536298 74 18411697686446741803", "17804303 29 18263930942892831199", "18186145 218 18337384951041935533", "20600515 1 17695353573307824076", "20645477 70 18408321094474276967", "20671657 53 18197221347626874910", "20832881 197 18196936561056377435", "23526113 38 18115317670017485210", "23559900 14 18410289185986143564", "314173 41 18265901254940304022", "3323516 105 18336265635214755067", "3421961 26 18340765936565562122", "495365 180 17917421064300349474", "5104073 3 18341897364385160507", "633830 44 18334002875108293013", "7364860 26 18410014360025177492", "9709674 26 18335703870624854115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35641, 10, -2 }, { 974, 10, -2 }, { 356, 10, -2 }, { 96, 10, -2 }, { 852, 10, -2 }, { 15, 10, -1 }, { 29, 10, -2 }, { 167, 10, -2 }, { 3, 10, -2 }, { -645, 10, -2 }, { -51, 10, -2 }, { -59, 10, -2 }, { -32, 10, -2 }, { 82, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 681553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2211, 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, 266, 125, 144, 215, 195, 190, 246, 3, 291, 178, 141, 150, 146, 152, 143, 267, 281, 283, 73, 218, 19, 235, 290, 166, 91, 206, 236, 268, 180, 212, 176, 294, 258, 94, 217, 43, 36, 244, 23, 275, 203, 167, 280, 8, 284, 60, 77, 177, 232, 95, 277, 151, 32, 63, 210, 288, 229, 200, 263, 292, 38, 16, 112, 26, 100, 241, 41, 297, 220, 285, 262, 84, 247, 238, 245, 287, 159, 20, 265, 274, 126, 193, 172, 86, 269, 296, 271, 255, 181, 106, 28, 99, 79, 69, 70, 257, 192, 128, 40, 102, 173, 116, 127, 65, 39, 132, 29, 162, 293, 136, 58, 25, 120, 113, 121, 107, 260, 295, 227, 34, 114, 87, 61, 33, 224, 171, 282, 52, 30, 249, 149, 109, 15, 248, 53, 118, 51, 174, 137, 242, 50, 219, 194, 44, 182, 211, 208, 196, 221, 214, 140, 97, 273, 31, 110, 188, 47, 216, 135, 54, 35, 213, 226, 234, 270, 67, 13, 201, 272, 261, 278, 92, 165, 185, 259, 7, 256, 251, 169, 183, 237, 27, 55, 239, 93, 168, 148, 205, 82, 17, 103, 85, 117, 164, 131, 22, 191, 233, 101, 207, 5, 163, 129, 184, 189, 134, 155, 98, 197, 75, 156, 88, 279, 198, 179, 81, 286, 48, 49, 124, 139, 186, 66, 9, 59, 209, 145, 157, 154, 64, 175, 108, 56, 10, 62, 96, 160, 289, 71, 115, 142, 138, 222, 21, 204, 46, 105, 199, 158, 119, 111, 130, 2, 153, 123, 37, 240, 264, 83, 231, 18, 11, 230, 202, 243, 57, 223, 276, 133, 252, 170, 122, 147, 225, 45, 253, 12, 228, 187, 161, 42, 80, 4, 24, 254, 89, 250, 68, 78, 6, 14, 104, 90, 76, 74, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.18", "10 0.42", "11 0.18", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "16 0.28", "17 -0.07", "18 -0.01", "2 -0.18", "21 0.15", "22 0.15", "23 0.15", "27 0.15", "28 0.15", "3 -0.14", "4 1.51", "5 -0.55", "6 -0.55", "7 -0.35", "8 -0.7", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "2", "1 8 acceptor", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }