PC-Compounds ::= { { id { id cid 68207176 }, 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, 45, 46, 47, 48, 49, 50 }, element { o, n, n, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 24, 28, 9, 11, 15, 7, 10, 31, 7, 9, 8, 9, 7, 8, 12, 14, 13, 29, 30, 17, 18, 16, 32, 20, 21, 19, 33, 34, 35, 36, 19, 37, 22, 38, 23, 39, 40, 25, 41, 26, 42, 24, 43, 24, 44, 27, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, 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, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 53939, 10, -4 }, { 21345, 10, -4 }, { -19298, 10, -4 }, { 1088, 10, -4 }, { 1387, 10, -4 }, { -196, 10, -2 }, { -1236, 10, -3 }, { -12054, 10, -4 }, { 7227, 10, -4 }, { -12595, 10, -4 }, { 29662, 10, -4 }, { -3365, 10, -3 }, { -22549, 10, -4 }, { -18951, 10, -4 }, { 27728, 10, -4 }, { -40282, 10, -4 }, { 29024, 10, -4 }, { 38454, 10, -4 }, { -32921, 10, -4 }, { -27257, 10, -4 }, { -27073, 10, -4 }, { 37178, 10, -4 }, { 4661, 10, -3 }, { 45972, 10, -4 }, { -36489, 10, -4 }, { -36307, 10, -4 }, { -41015, 10, -4 }, { 52786, 10, -4 }, { -6127, 10, -4 }, { -6029, 10, -4 }, { -28311, 10, -4 }, { -39783, 10, -4 }, { -13422, 10, -4 }, { 2584, 10, -3 }, { 3859, 10, -3 }, { 24159, 10, -4 }, { -51133, 10, -4 }, { 22285, 10, -4 }, { 39027, 10, -4 }, { -38019, 10, -4 }, { -23821, 10, -4 }, { -23495, 10, -4 }, { 36188, 10, -4 }, { 53423, 10, -4 }, { -40159, 10, -4 }, { -39835, 10, -4 }, { -48205, 10, -4 }, { 59829, 10, -4 }, { 42787, 10, -4 }, { 55726, 10, -4 } }, y { { -25065, 10, -4 }, { 20118, 10, -4 }, { -3413, 10, -4 }, { 8343, 10, -4 }, { 32433, 10, -4 }, { 20829, 10, -4 }, { 8944, 10, -4 }, { 32673, 10, -4 }, { 20284, 10, -4 }, { -15999, 10, -4 }, { 8585, 10, -4 }, { 21199, 10, -4 }, { -2726, 10, -3 }, { 44768, 10, -4 }, { 3311, 10, -3 }, { 33425, 10, -4 }, { -822, 10, -4 }, { 6679, 10, -4 }, { 45221, 10, -4 }, { -32897, 10, -4 }, { -32069, 10, -4 }, { -12131, 10, -4 }, { -463, 10, -3 }, { -14035, 10, -4 }, { -43345, 10, -4 }, { -42515, 10, -4 }, { -48154, 10, -4 }, { -34279, 10, -4 }, { -1722, 10, -3 }, { -16644, 10, -4 }, { -337, 10, -3 }, { 12245, 10, -4 }, { 54143, 10, -4 }, { 36362, 10, -4 }, { 32648, 10, -4 }, { 40823, 10, -4 }, { 3376, 10, -3 }, { 563, 10, -4 }, { 13829, 10, -4 }, { 54808, 10, -4 }, { -29224, 10, -4 }, { -27748, 10, -4 }, { -19025, 10, -4 }, { -6073, 10, -4 }, { -47731, 10, -4 }, { -46257, 10, -4 }, { -56286, 10, -4 }, { -42437, 10, -4 }, { -38726, 10, -4 }, { -29699, 10, -4 } }, z { { -1574, 10, -4 }, { -51, 10, -4 }, { 1, 10, -2 }, { 38, 10, -4 }, { 558, 10, -4 }, { 635, 10, -4 }, { 263, 10, -4 }, { 775, 10, -4 }, { 202, 10, -4 }, { -28, 10, -3 }, { -438, 10, -4 }, { 864, 10, -4 }, { -738, 10, -4 }, { 1147, 10, -4 }, { -2657, 10, -4 }, { 1235, 10, -4 }, { 9844, 10, -4 }, { -11098, 10, -4 }, { 1376, 10, -4 }, { 1112, 10, -3 }, { -13024, 10, -4 }, { 9466, 10, -4 }, { -11476, 10, -4 }, { -1194, 10, -4 }, { 10693, 10, -4 }, { -13452, 10, -4 }, { -1594, 10, -4 }, { 926, 10, -3 }, { 8505, 10, -4 }, { -9054, 10, -4 }, { 4757, 10, -4 }, { 63, 10, -3 }, { 1262, 10, -4 }, { -12953, 10, -4 }, { -1193, 10, -4 }, { 4271, 10, -4 }, { 1382, 10, -4 }, { 18262, 10, -4 }, { -19264, 10, -4 }, { 1658, 10, -4 }, { 20754, 10, -4 }, { -22332, 10, -4 }, { 17781, 10, -4 }, { -19816, 10, -4 }, { 19926, 10, -4 }, { -23019, 10, -4 }, { -1928, 10, -4 }, { 7329, 10, -4 }, { 9713, 10, -4 }, { 18766, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0410C24800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1203322, 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 { 35554, 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 { "102385 1 18411418457717516568", "10411042 1 18123191465635556455", "10462674 125 16194765765616295062", "10940486 97 18335148540523645756", "11014199 57 18409165549901560258", "11991303 11 18114463371337075303", "12107183 9 18054247668086914915", "12553582 1 17763741387730369294", "12788726 201 18335416876878899595", "13690498 29 18197240194185840310", "13785724 45 18052557731067161591", "138480 1 16392963212053005163", "14725015 67 17116355062210690678", "14790565 3 17978233751348401064", "14866123 147 18339075974235097475", "15042514 8 18410296908812049961", "15320294 125 17537432925950608954", "15664445 248 17619640514786311997", "15721738 15 18045471305221753231", "16719943 64 18050285864870363642", "16728300 4 16884969488310857778", "19301679 30 18194404613595901723", "19319366 153 17316210129747774058", "20775438 99 17694175188906166013", "20775530 9 18199755915176209014", "21133410 171 17617042193160076730", "21133665 82 17693096259004687222", "21478907 32 18339362001966487719", "21583282 1 17532963655865058493", "21703447 108 18198333164546970264", "21781051 124 17973190373189413865", "22033318 11 17693137276163846235", "22849339 104 18196677119430356572", "23559900 14 18199462182990966544", "283562 15 17907310093122621880", "3383291 50 18194962928952017403", "345986 75 17700991095519433387", "3737641 26 18122917691666654070", "38695281 34 17977102353798296017", "3882209 13 18050247579648165554", "4017518 198 17764866897212738398", "463206 1 18265329513367987466", "508706 21 18200601280725532086", "5309563 4 18051136087906501798", "5385378 56 17332812643421502649", "59025328 239 17197382914325493263", "5912855 24 18338243768233578580", "613672 6 18051109678052436746", "6443956 14 17544193135353680725", "6679774 75 17828758452734692411", "79837 15 18268995289387586809", "9981440 41 17904491705649253409" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55043, 10, -2 }, { 1052, 10, -2 }, { 848, 10, -2 }, { 103, 10, -2 }, { 1026, 10, -2 }, { 29, 10, -2 }, { 9, 10, -2 }, { 1094, 10, -2 }, { 34, 10, -2 }, { -1166, 10, -2 }, { -36, 10, -2 }, { 7, 10, -2 }, { 96, 10, -2 }, { -134, 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 { 1205981, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2962, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 27, 48, 45, 18, 72, 13, 38, 60, 50, 77, 31, 34, 2, 11, 43, 24, 47, 66, 3, 16, 6, 36, 73, 41, 9, 54, 62, 32, 51, 68, 22, 17, 63, 44, 8, 33, 4, 49, 61, 67, 28, 15, 39, 5, 74, 35, 57, 19, 53, 55, 12, 59, 52, 76, 10, 75, 30, 56, 7, 70, 71, 26, 37, 58, 65, 14, 20, 42, 23, 69, 25, 40, 29, 46, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 0.51", "11 0.1", "12 -0.15", "13 -0.14", "14 -0.15", "15 0.37", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.28", "3 -0.87", "31 0.4", "32 0.15", "33 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "7 0.41", "8 0.31", "9 0.72" } }, { 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 { 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 { "7", "1 1 acceptor", "1 3 donor", "4 2 4 5 9 cation", "6 11 17 18 22 23 24 rings", "6 13 20 21 25 26 27 rings", "6 4 5 6 7 8 9 rings", "6 6 8 12 14 16 19 rings" } } }, count { heavy-atom 28, 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 3 } } }