PC-Compounds ::= { { id { id cid 4821436 }, 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 { cl, s, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 26, 6, 7, 8, 14, 20, 21, 21, 23, 12, 13, 10, 11, 21, 22, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 15, 16, 17, 36, 18, 37, 19, 20, 19, 38, 39, 40, 41, 23, 24, 25, 26, 42, 27, 43, 27, 44 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, 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, 40, 41, 42, 43, 44 }, conformers { { x { { -81244, 10, -4 }, { 42698, 10, -4 }, { -10086, 10, -4 }, { -36851, 10, -4 }, { 49921, 10, -4 }, { 35628, 10, -4 }, { 54021, 10, -4 }, { 47226, 10, -4 }, { -33176, 10, -4 }, { 36173, 10, -4 }, { 55622, 10, -4 }, { 42189, 10, -4 }, { 60821, 10, -4 }, { 30909, 10, -4 }, { 17574, 10, -4 }, { 35182, 10, -4 }, { 8253, 10, -4 }, { 25861, 10, -4 }, { 12398, 10, -4 }, { -6144, 10, -4 }, { -27304, 10, -4 }, { -46578, 10, -4 }, { -50506, 10, -4 }, { -56261, 10, -4 }, { -63743, 10, -4 }, { -69456, 10, -4 }, { -73126, 10, -4 }, { 30471, 10, -4 }, { 29525, 10, -4 }, { 49585, 10, -4 }, { 64115, 10, -4 }, { 34224, 10, -4 }, { 48514, 10, -4 }, { 67435, 10, -4 }, { 66539, 10, -4 }, { 14268, 10, -4 }, { 45617, 10, -4 }, { 2909, 10, -3 }, { 5241, 10, -4 }, { -12399, 10, -4 }, { -8623, 10, -4 }, { -5335, 10, -3 }, { -6668, 10, -3 }, { -83397, 10, -4 } }, y { { -14872, 10, -4 }, { -10288, 10, -4 }, { 6548, 10, -4 }, { 20787, 10, -4 }, { 30151, 10, -4 }, { -98, 10, -2 }, { -19111, 10, -4 }, { 56, 10, -2 }, { -3232, 10, -4 }, { 15622, 10, -4 }, { 6655, 10, -4 }, { 29506, 10, -4 }, { 20914, 10, -4 }, { -13834, 10, -4 }, { -10728, 10, -4 }, { -19672, 10, -4 }, { -13538, 10, -4 }, { -22479, 10, -4 }, { -19414, 10, -4 }, { -10268, 10, -4 }, { 7056, 10, -4 }, { -25, 10, -3 }, { 12518, 10, -4 }, { -8809, 10, -4 }, { 17007, 10, -4 }, { -4406, 10, -4 }, { 8338, 10, -4 }, { 15244, 10, -4 }, { 13714, 10, -4 }, { 4324, 10, -4 }, { -216, 10, -4 }, { 36975, 10, -4 }, { 32207, 10, -4 }, { 23481, 10, -4 }, { 22076, 10, -4 }, { -613, 10, -3 }, { -22114, 10, -4 }, { -27044, 10, -4 }, { -21646, 10, -4 }, { -17521, 10, -4 }, { -11193, 10, -4 }, { -18763, 10, -4 }, { 26944, 10, -4 }, { 11759, 10, -4 } }, z { { 14564, 10, -4 }, { 13377, 10, -4 }, { -1078, 10, -3 }, { -10083, 10, -4 }, { -4986, 10, -4 }, { 25997, 10, -4 }, { 11513, 10, -4 }, { 8882, 10, -4 }, { -1433, 10, -4 }, { 8691, 10, -4 }, { -3411, 10, -4 }, { 7016, 10, -4 }, { -4571, 10, -4 }, { 723, 10, -4 }, { 2826, 10, -4 }, { -11091, 10, -4 }, { -7165, 10, -4 }, { -21081, 10, -4 }, { -19118, 10, -4 }, { -5049, 10, -4 }, { -6902, 10, -4 }, { 559, 10, -4 }, { -3571, 10, -4 }, { 6243, 10, -4 }, { -2214, 10, -4 }, { 7623, 10, -4 }, { 3444, 10, -4 }, { 18018, 10, -4 }, { 211, 10, -4 }, { -12238, 10, -4 }, { -2882, 10, -4 }, { 6266, 10, -4 }, { 15556, 10, -4 }, { 379, 10, -3 }, { -13832, 10, -4 }, { 12097, 10, -4 }, { -1283, 10, -3 }, { -30393, 10, -4 }, { -26987, 10, -4 }, { -10391, 10, -4 }, { 5594, 10, -4 }, { 9498, 10, -4 }, { -5456, 10, -4 }, { 4521, 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 "004991BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 448224, 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 { 40689, 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 { "10 15 18410294722879710347", "10378564 45 9367348124141411887", "10670039 82 17131844139992547992", "10673678 19 18272374225937460728", "10835480 77 18340485561533353445", "11724838 91 18187645846567442422", "125118 31 18201159841707510545", "12596602 18 18040432170737938841", "12616971 3 18200578246530527846", "12730499 353 18202287970143314718", "13583140 156 17752741581633594334", "14251764 75 18126279990147077392", "14294032 229 17773309239342590646", "14347332 77 11386360444406983999", "14461889 52 18187375367155694691", "14840074 17 16702018661037766405", "15183329 4 9583524239176242943", "15348495 7 18335138683278139539", "15392192 104 17988652943304278895", "15475509 35 16951114072614207394", "15475509 8 13182746948414012347", "15721738 202 18272375252007533009", "15961568 22 18334859424077844684", "16760501 71 18411699915355485453", "17844677 252 17916030062338485189", "18222031 100 14273736209955077182", "190975 80 18409451427684239451", "19315092 285 15937508396196908128", "1979834 28 18059849546068644684", "20369508 70 11819281040299217470", "20465049 17 18412269446053301268", "20511986 3 17022892429427244603", "20567600 234 18413107277596463589", "21049683 271 17630056949700799606", "21136928 126 15024435092276096417", "21315764 119 11383835969814354793", "21344244 78 15574713608008882350", "21458453 9 18268995452712583507", "21792934 111 18113904828521765901", "21792938 703 15502671407207745761", "21859007 373 17605261892889091717", "23559900 14 18051979108661786359", "239999 70 18272090431383323302", "3178227 256 18341609270922550218", "3411729 13 18335423508308430524", "34797466 226 18271530818972314703", "394071 54 18342747316469209973", "397830 11 18409171022011720327", "5104073 3 18334867091474916097", "5364581 5 18409451414804910937", "6443934 186 18260830427276316005" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5415, 10, -1 }, { 2132, 10, -2 }, { 292, 10, -2 }, { 164, 10, -2 }, { 2872, 10, -2 }, { 124, 10, -2 }, { -2, 10, -1 }, { 471, 10, -2 }, { -76, 10, -1 }, { -401, 10, -2 }, { 57, 10, -2 }, { -127, 10, -2 }, { -9, 10, -1 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1120378, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 140, 122, 22, 279, 139, 86, 154, 310, 194, 176, 298, 257, 129, 271, 238, 287, 42, 239, 277, 187, 174, 216, 77, 157, 96, 112, 117, 301, 65, 53, 14, 126, 4, 128, 203, 47, 291, 211, 300, 46, 125, 311, 278, 270, 269, 215, 273, 83, 71, 85, 173, 256, 268, 302, 11, 200, 240, 68, 19, 283, 218, 303, 241, 293, 243, 217, 107, 152, 100, 284, 292, 130, 28, 209, 162, 198, 6, 312, 168, 193, 285, 165, 108, 214, 229, 158, 31, 58, 156, 75, 308, 246, 170, 109, 5, 3, 169, 272, 249, 104, 318, 289, 95, 299, 297, 114, 171, 266, 280, 34, 55, 82, 13, 253, 244, 67, 309, 220, 52, 307, 251, 143, 148, 138, 296, 295, 317, 261, 15, 79, 212, 247, 250, 188, 37, 61, 70, 57, 124, 146, 195, 316, 18, 248, 320, 225, 294, 23, 123, 127, 64, 44, 99, 237, 245, 48, 10, 197, 184, 110, 159, 98, 259, 151, 226, 227, 236, 132, 72, 17, 56, 118, 190, 191, 102, 254, 7, 40, 137, 186, 145, 267, 161, 133, 25, 8, 26, 172, 35, 213, 205, 263, 16, 90, 106, 234, 264, 181, 276, 43, 206, 41, 116, 315, 49, 255, 262, 207, 235, 115, 54, 2, 76, 91, 228, 59, 142, 131, 290, 313, 281, 36, 260, 9, 78, 39, 12, 258, 150, 135, 178, 180, 69, 160, 111, 199, 183, 73, 24, 230, 113, 141, 62, 32, 224, 93, 149, 38, 265, 182, 84, 282, 222, 175, 50, 74, 274, 119, 306, 304, 121, 120, 88, 144, 167, 252, 63, 21, 92, 223, 305, 275, 233, 105, 202, 166, 208, 219, 134, 94, 81, 232, 101, 20, 201, 185, 163, 103, 60, 286, 204, 66, 177, 30, 189, 179, 45, 231, 147, 87, 136, 210, 196, 27, 97, 80, 29, 319, 153, 164, 89, 221, 33, 314, 288, 51, 242, 192, 155 } } } } }, 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 -0.18", "10 0.36", "11 0.36", "12 0.28", "13 0.28", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.14", "18 -0.15", "19 -0.15", "2 1.45", "20 0.37", "21 0.43", "22 0.23", "23 0.04", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "3 -0.29", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.08", "42 0.15", "43 0.15", "44 0.15", "5 -0.56", "6 -0.65", "7 -0.65", "8 -0.85", "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 { 62, 10, -1 } }, { 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "5 4 9 21 22 23 rings", "6 14 15 16 17 18 19 rings", "6 22 23 24 25 26 27 rings", "6 5 8 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 1 } } }