PC-Compounds ::= { { id { id cid 102859 }, 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 }, element { br, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13 }, aid2 { 12, 14, 35, 14, 5, 6, 15, 16, 7, 17, 18, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 12, 27, 28, 13, 29, 30, 14, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 14, below 31, 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, 35 }, conformers { { x { { 53892, 10, -4 }, { 38669, 10, -4 }, { 47222, 10, -4 }, { -11288, 10, -4 }, { -24762, 10, -4 }, { 606, 10, -4 }, { -37074, 10, -4 }, { 13797, 10, -4 }, { -50597, 10, -4 }, { 26076, 10, -4 }, { -62529, 10, -4 }, { 39311, 10, -4 }, { -75701, 10, -4 }, { 42378, 10, -4 }, { -9901, 10, -4 }, { -1155, 10, -3 }, { -26014, 10, -4 }, { -24505, 10, -4 }, { -612, 10, -4 }, { 85, 10, -3 }, { -36051, 10, -4 }, { -37069, 10, -4 }, { 1346, 10, -3 }, { 14794, 10, -4 }, { -50875, 10, -4 }, { -51449, 10, -4 }, { 26416, 10, -4 }, { 24684, 10, -4 }, { -62347, 10, -4 }, { -6184, 10, -3 }, { 39912, 10, -4 }, { -84107, 10, -4 }, { -76317, 10, -4 }, { -76821, 10, -4 }, { 4046, 10, -3 } }, y { { -16547, 10, -4 }, { 19259, 10, -4 }, { 10457, 10, -4 }, { 858, 10, -4 }, { -4874, 10, -4 }, { -8136, 10, -4 }, { 3594, 10, -4 }, { -176, 10, -3 }, { -2461, 10, -4 }, { -10383, 10, -4 }, { 6053, 10, -4 }, { -4503, 10, -4 }, { -411, 10, -4 }, { 8855, 10, -4 }, { 10689, 10, -4 }, { 251, 10, -3 }, { -14791, 10, -4 }, { -6456, 10, -4 }, { -1788, 10, -3 }, { -9928, 10, -4 }, { 13385, 10, -4 }, { 5491, 10, -4 }, { 122, 10, -4 }, { 799, 10, -3 }, { -388, 10, -3 }, { -12426, 10, -4 }, { -11968, 10, -4 }, { -203, 10, -2 }, { 743, 10, -3 }, { 16, 10, -1 }, { -38, 10, -2 }, { 583, 10, -3 }, { -1647, 10, -4 }, { -10256, 10, -4 }, { 27911, 10, -4 } }, z { { 167, 10, -4 }, { -6639, 10, -4 }, { 12409, 10, -4 }, { -2505, 10, -4 }, { 1983, 10, -4 }, { 949, 10, -4 }, { -1416, 10, -4 }, { -3489, 10, -4 }, { 2459, 10, -4 }, { -32, 10, -3 }, { -1888, 10, -4 }, { -5114, 10, -4 }, { 2125, 10, -4 }, { 1281, 10, -4 }, { 2161, 10, -4 }, { -13346, 10, -4 }, { -2549, 10, -4 }, { 12838, 10, -4 }, { -393, 10, -3 }, { 11763, 10, -4 }, { 3431, 10, -4 }, { -12225, 10, -4 }, { -14292, 10, -4 }, { 1425, 10, -4 }, { 13333, 10, -4 }, { -2051, 10, -4 }, { 10545, 10, -4 }, { -482, 10, -3 }, { -1276, 10, -3 }, { 2662, 10, -4 }, { -16013, 10, -4 }, { -1065, 10, -4 }, { 12985, 10, -4 }, { -2529, 10, -4 }, { -238, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000191CB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 57325, 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 { 25431, 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 { "11287383 113 18408606985057156563", "125118 31 18333734594366769317", "13167372 99 18271811168588855737", "13533116 47 16950555537206528378", "1420 363 18113622274774553451", "14251718 22 18130787872067033031", "14251732 16 18338237167554464899", "14251764 46 16153712007295239242", "17834072 33 17917990594549791551", "17834076 25 17275385391820370551", "20281389 69 18272369759440414073", "20645477 70 18272374118552976078", "212847 35 18202563990801137848", "21315763 28 18410855439444629111", "220451 1 13045950105337237947", "23402539 116 18411978062286312895", "23557571 272 17168428142943570447", "300161 21 18202558493164020575", "42788 4 18410857646936519471", "5374978 207 17675922105856960396", "54446538 1 18272371936392675625", "8209 1 18261114049583752351" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28232, 10, -2 }, { 188, 10, -1 }, { 136, 10, -2 }, { 77, 10, -2 }, { 2567, 10, -2 }, { 25, 10, -2 }, { -7, 10, -2 }, { 41, 10, -2 }, { -132, 10, -2 }, { -264, 10, -2 }, { 2, 10, -2 }, { -5, 10, -1 }, { 11, 10, -2 }, { 31, 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 { 503251, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1841, 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, 63, 164, 514, 21, 98, 159, 218, 10, 273, 375, 190, 499, 11, 9, 549, 80, 602, 4, 574, 377, 72, 268, 253, 32, 325, 619, 45, 513, 71, 553, 214, 411, 348, 296, 382, 16, 34, 35, 398, 614, 390, 366, 599, 59, 13, 137, 114, 2, 28, 97, 520, 93, 440, 526, 112, 6, 284, 213, 597, 83, 533, 206, 50, 329, 142, 536, 173, 590, 609, 125, 467, 365, 483, 188, 82, 27, 431, 405, 445, 33, 107, 7, 5, 109, 591, 488, 371, 550, 135, 426, 557, 25, 124, 403, 54, 90, 3, 106, 552, 64, 30, 65, 527, 88, 176, 260, 94, 306, 148, 117, 480, 528, 70, 510, 596, 519, 167, 254, 123, 267, 464, 91, 298, 604, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "12 0.29", "14 0.66", "2 -0.65", "3 -0.57", "35 0.5" } }, { 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 { 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 { "5", "1 1 hydrophobe", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 14 anion" } } }, count { heavy-atom 14, 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 1 } } }