PC-Compound ::= { id { id cid 4853219 }, 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 }, element { s, s, f, o, o, n, n, c, 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, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 18, 19, 19, 22, 25, 11, 26, 16, 8, 16, 29, 17, 19, 10, 11, 10, 12, 15, 27, 13, 13, 28, 30, 17, 20, 21, 31, 32, 33, 18, 22, 34, 35, 23, 36, 24, 37, 38, 25, 39, 25, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, 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, 40, 41, 42, 43 }, conformers { { x { { -11321, 10, -4 }, { 4827, 10, -4 }, { 48457, 10, -4 }, { -2253, 10, -4 }, { -32506, 10, -4 }, { -16949, 10, -4 }, { 7066, 10, -4 }, { -19655, 10, -4 }, { -32554, 10, -4 }, { -29781, 10, -4 }, { -12231, 10, -4 }, { -25167, 10, -4 }, { -15005, 10, -4 }, { 24274, 10, -4 }, { -43424, 10, -4 }, { -23362, 10, -4 }, { 1588, 10, -3 }, { -17627, 10, -4 }, { 701, 10, -4 }, { 28144, 10, -4 }, { 28575, 10, -4 }, { 16096, 10, -4 }, { 36315, 10, -4 }, { 36747, 10, -4 }, { 40617, 10, -4 }, { -5865, 10, -4 }, { -35897, 10, -4 }, { -27203, 10, -4 }, { -9368, 10, -4 }, { -9281, 10, -4 }, { -40433, 10, -4 }, { -45744, 10, -4 }, { -52632, 10, -4 }, { -25691, 10, -4 }, { -9715, 10, -4 }, { 24852, 10, -4 }, { 25721, 10, -4 }, { 22099, 10, -4 }, { 39297, 10, -4 }, { 40099, 10, -4 }, { -9496, 10, -4 }, { -13501, 10, -4 }, { 3053, 10, -4 } }, y { { -40427, 10, -4 }, { -37416, 10, -4 }, { 27098, 10, -4 }, { 19531, 10, -4 }, { -19012, 10, -4 }, { -3901, 10, -4 }, { -21646, 10, -4 }, { 806, 10, -3 }, { 1976, 10, -3 }, { 8049, 10, -4 }, { 19466, 10, -4 }, { 31323, 10, -4 }, { 31176, 10, -4 }, { -5809, 10, -4 }, { 19927, 10, -4 }, { -16158, 10, -4 }, { -17264, 10, -4 }, { -26611, 10, -4 }, { -32214, 10, -4 }, { 2109, 10, -4 }, { -2613, 10, -4 }, { -24529, 10, -4 }, { 13223, 10, -4 }, { 8502, 10, -4 }, { 16419, 10, -4 }, { 22959, 10, -4 }, { -498, 10, -4 }, { 40517, 10, -4 }, { -3224, 10, -4 }, { 40219, 10, -4 }, { 14112, 10, -4 }, { 30109, 10, -4 }, { 15674, 10, -4 }, { -30193, 10, -4 }, { -22663, 10, -4 }, { 48, 10, -4 }, { -865, 10, -3 }, { -23237, 10, -4 }, { 19418, 10, -4 }, { 10994, 10, -4 }, { 33275, 10, -4 }, { 16131, 10, -4 }, { 22123, 10, -4 } }, z { { -8669, 10, -4 }, { 16872, 10, -4 }, { -2047, 10, -4 }, { -15374, 10, -4 }, { -1529, 10, -4 }, { -10561, 10, -4 }, { -3488, 10, -4 }, { -3491, 10, -4 }, { 13021, 10, -4 }, { 597, 10, -3 }, { -6088, 10, -4 }, { 10518, 10, -4 }, { 963, 10, -4 }, { 407, 10, -3 }, { 2323, 10, -3 }, { -9219, 10, -4 }, { 6193, 10, -4 }, { -18547, 10, -4 }, { 1049, 10, -4 }, { 14882, 10, -4 }, { -8807, 10, -4 }, { 17905, 10, -4 }, { 12816, 10, -4 }, { -10874, 10, -4 }, { -62, 10, -4 }, { -28735, 10, -4 }, { 8436, 10, -4 }, { 15944, 10, -4 }, { -17313, 10, -4 }, { -922, 10, -4 }, { 32011, 10, -4 }, { 26532, 10, -4 }, { 19101, 10, -4 }, { -25024, 10, -4 }, { -24987, 10, -4 }, { 25033, 10, -4 }, { -17389, 10, -4 }, { 26804, 10, -4 }, { 21223, 10, -4 }, { -20899, 10, -4 }, { -29174, 10, -4 }, { -32591, 10, -4 }, { -35007, 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 "004A0DE300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 717602, 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 { 35522, 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 { "10006869 2 18411133641562185435", "10165383 225 18126585439208610996", "10871710 139 18341613775973380947", "1100329 8 17905045107869406051", "11244481 83 17394754786027341459", "12156800 1 16120556375903910707", "12655364 131 16755145868996737466", "12788726 201 18196368349662218090", "128993 33 18269270166882885448", "13032168 30 18193267722751099676", "13583140 156 17391635480604061643", "13615921 28 17621031397174323239", "14081887 123 18127675235646431928", "14363568 33 17763473815932535070", "14840074 17 18113910389407175069", "14955137 171 17908995640274114119", "151778 21 17983305824066738193", "20465049 17 17912105866209688182", "20600515 1 17398356090509261496", "23419403 2 16393469597224231654", "238 59 17399478288054120573", "3610482 184 17971784261659515452", "469060 322 17894910780146371501", "5048184 11 18341049631724094256", "5252454 2 18340488868030313408", "57527585 21 17056652001381173472", "6287921 2 18263938656532638860", "70634741 139 14725808558657832589", "7097593 13 17685485460327134211", "81228 2 18191300696728609150" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51379, 10, -2 }, { 699, 10, -2 }, { 546, 10, -2 }, { 213, 10, -2 }, { 1, 10, 0 }, { 382, 10, -2 }, { 32, 10, -2 }, { -68, 10, -1 }, { -293, 10, -2 }, { 15, 10, -2 }, { 35, 10, -2 }, { -92, 10, -2 }, { -29, 10, -2 }, { -202, 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 { 1081878, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2936, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 296, 290, 286, 223, 258, 68, 91, 300, 411, 702, 358, 279, 474, 351, 234, 354, 252, 733, 420, 13, 238, 9, 713, 48, 479, 34, 230, 161, 365, 336, 703, 735, 110, 115, 576, 356, 732, 457, 18, 182, 401, 658, 308, 496, 104, 185, 226, 107, 431, 439, 101, 449, 206, 525, 69, 79, 106, 17, 573, 54, 58, 602, 63, 162, 708, 148, 425, 45, 40, 342, 43, 592, 3, 266, 80, 194, 237, 112, 661, 413, 118, 228, 430, 277, 285, 350, 73, 409, 539, 644, 175, 256, 378, 136, 56, 203, 7, 2, 445, 403, 139, 146, 589, 593, 460, 727, 179, 36, 642, 270, 27, 50, 559, 129, 14, 5, 432, 122, 385, 216, 23, 188, 120, 241, 284, 387, 83, 685, 159, 707, 11, 149, 4, 12, 257, 108, 343, 152, 601, 219, 186, 53, 8, 406, 224, 170, 33, 299, 452, 143, 391, 202, 38, 444, 41, 222, 250, 220, 71, 174, 297, 442, 455, 392, 180, 451, 51, 709, 331, 26, 477, 197, 195, 25, 712, 375, 382, 686, 295, 622, 199, 478, 310, 436 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "35", "1 -0.29", "10 -0.15", "11 0.08", "12 -0.15", "13 -0.15", "14 0.05", "15 0.14", "16 0.57", "17 0.17", "18 0.29", "19 0.43", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.11", "23 -0.15", "24 -0.15", "25 0.19", "26 0.28", "27 0.15", "28 0.15", "29 0.37", "3 -0.19", "30 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 -0.57", "6 -0.55", "7 -0.57", "8 0.12", "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 { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "7", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 2 7 17 19 22 rings", "6 14 20 21 23 24 25 rings", "6 8 9 10 11 12 13 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 2 } }