PC-Compounds ::= { { id { id cid 29985098 }, 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, 51, 52, 53, 54 }, element { f, f, o, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 27, 8, 20, 9, 21, 10, 47, 11, 48, 14, 15, 46, 10, 12, 30, 11, 13, 31, 14, 32, 15, 33, 16, 34, 35, 17, 36, 37, 38, 39, 40, 41, 18, 42, 43, 19, 44, 45, 20, 22, 21, 23, 24, 25, 26, 49, 27, 50, 28, 51, 29, 52, 28, 29, 53, 54 }, order { 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, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 10, bottom 12, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 13, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 8, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 15, bottom 9, below 33, parity counterclockwise, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 52041, 10, -4 }, { 16726, 10, -4 }, { 8631, 10, -4 }, { -24486, 10, -4 }, { 908, 10, -4 }, { -53811, 10, -4 }, { -24378, 10, -4 }, { 4759, 10, -4 }, { -34495, 10, -4 }, { -5595, 10, -4 }, { -4309, 10, -3 }, { 16784, 10, -4 }, { -28164, 10, -4 }, { -17491, 10, -4 }, { -35389, 10, -4 }, { 26609, 10, -4 }, { -20139, 10, -4 }, { 28635, 10, -4 }, { -11739, 10, -4 }, { 19602, 10, -4 }, { -14416, 10, -4 }, { 39545, 10, -4 }, { -1226, 10, -4 }, { 21694, 10, -4 }, { -6433, 10, -4 }, { 41543, 10, -4 }, { 6653, 10, -4 }, { 32645, 10, -4 }, { 4076, 10, -4 }, { 188, 10, -4 }, { -40766, 10, -4 }, { -9108, 10, -4 }, { -47418, 10, -4 }, { 21924, 10, -4 }, { 13737, 10, -4 }, { -35643, 10, -4 }, { -2114, 10, -3 }, { -24419, 10, -4 }, { -14074, 10, -4 }, { -31962, 10, -4 }, { -42494, 10, -4 }, { 36136, 10, -4 }, { 2271, 10, -3 }, { -26945, 10, -4 }, { -13821, 10, -4 }, { -27861, 10, -4 }, { -5617, 10, -4 }, { -58942, 10, -4 }, { 46583, 10, -4 }, { 921, 10, -4 }, { 14782, 10, -4 }, { -8377, 10, -4 }, { 34228, 10, -4 }, { 1025, 10, -3 } }, y { { 12297, 10, -4 }, { 43702, 10, -4 }, { -2046, 10, -3 }, { 7353, 10, -4 }, { -46117, 10, -4 }, { -1311, 10, -4 }, { -1903, 10, -3 }, { -23247, 10, -4 }, { 911, 10, -3 }, { -34417, 10, -4 }, { -3474, 10, -4 }, { -2734, 10, -3 }, { 11471, 10, -4 }, { -31189, 10, -4 }, { -15977, 10, -4 }, { -15716, 10, -4 }, { 24415, 10, -4 }, { -9766, 10, -4 }, { 25024, 10, -4 }, { -12341, 10, -4 }, { 16661, 10, -4 }, { -1304, 10, -4 }, { 34241, 10, -4 }, { -6849, 10, -4 }, { 17246, 10, -4 }, { 4272, 10, -4 }, { 34898, 10, -4 }, { 147, 10, -3 }, { 26377, 10, -4 }, { -1419, 10, -3 }, { 17712, 10, -4 }, { -36629, 10, -4 }, { -5176, 10, -4 }, { -35921, 10, -4 }, { -30223, 10, -4 }, { 12036, 10, -4 }, { 3432, 10, -4 }, { -39706, 10, -4 }, { -30379, 10, -4 }, { -15098, 10, -4 }, { -24359, 10, -4 }, { -1924, 10, -3 }, { -7927, 10, -4 }, { 33015, 10, -4 }, { 25043, 10, -4 }, { -20065, 10, -4 }, { -53326, 10, -4 }, { 63, 10, -2 }, { 946, 10, -4 }, { 40924, 10, -4 }, { -8954, 10, -4 }, { 10639, 10, -4 }, { 5785, 10, -4 }, { 26853, 10, -4 } }, z { { -13534, 10, -4 }, { 10306, 10, -4 }, { -5385, 10, -4 }, { 8241, 10, -4 }, { 2738, 10, -4 }, { -11166, 10, -4 }, { 2721, 10, -4 }, { 8158, 10, -4 }, { -1902, 10, -4 }, { 7686, 10, -4 }, { -1997, 10, -4 }, { 16644, 10, -4 }, { -15604, 10, -4 }, { -1385, 10, -4 }, { -6315, 10, -4 }, { 17305, 10, -4 }, { -15221, 10, -4 }, { 3667, 10, -4 }, { -2787, 10, -4 }, { -673, 10, -3 }, { 813, 10, -3 }, { 129, 10, -3 }, { -1905, 10, -4 }, { -19405, 10, -4 }, { 19583, 10, -4 }, { -11344, 10, -4 }, { 9592, 10, -4 }, { -21692, 10, -4 }, { 20309, 10, -4 }, { 12358, 10, -4 }, { 828, 10, -4 }, { 1784, 10, -3 }, { 7941, 10, -4 }, { 12123, 10, -4 }, { 26765, 10, -4 }, { -23583, 10, -4 }, { -18115, 10, -4 }, { -1199, 10, -4 }, { -11786, 10, -4 }, { -16689, 10, -4 }, { -6409, 10, -4 }, { 21422, 10, -4 }, { 23971, 10, -4 }, { -15273, 10, -4 }, { -24156, 10, -4 }, { 12245, 10, -4 }, { 2752, 10, -4 }, { -7954, 10, -4 }, { 9263, 10, -4 }, { -10205, 10, -4 }, { -27525, 10, -4 }, { 27992, 10, -4 }, { -3153, 10, -3 }, { 2923, 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 "01C9894A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684585, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11007060 377 18042709242882882070", "12104220 1 18194383513201947506", "12156800 1 17975114754866705448", "12422481 6 17623830728542210912", "12553582 1 18342459188651279601", "12788726 201 18342178800158921825", "128993 33 17405458518881010672", "13122387 1 18266453196601765139", "13149001 5 18268996564422894833", "13402501 40 18268992166471569740", "13617811 41 18040985285723168093", "14114211 68 18045529467852738511", "14787075 74 18411985796995048436", "14931854 50 18410577292397595719", "14932702 115 17976282427335844988", "15420108 30 17256243744969211090", "17093844 170 17545315745141566097", "17492 54 18334859432872610531", "17818456 19 18336257965020713386", "19319366 153 17968088720693823259", "20691752 17 18044074977452039775", "20715895 44 17321245824336414725", "20764821 26 18119519092550867849", "20775438 99 17337282613513007423", "20905425 154 17548137091814779146", "21141583 151 18341621407845442606", "22749437 52 17759791555680442555", "238918 7 17118878986682755008", "35225 105 18340477877108568590", "3797600 57 18341889637390977964", "469060 322 17389700614584585915", "484985 159 14326705027645363252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5538, 10, -1 }, { 74, 10, -1 }, { 535, 10, -2 }, { 192, 10, -2 }, { 5, 10, -1 }, { 14, 10, -2 }, { -4, 10, -2 }, { 24, 10, -2 }, { -376, 10, -2 }, { 18, 10, -2 }, { 206, 10, -2 }, { -108, 10, -2 }, { -74, 10, -2 }, { -74, 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 { 119355, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3048, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 17, 33, 67, 91, 122, 123, 29, 53, 30, 97, 13, 109, 40, 85, 52, 117, 65, 88, 114, 3, 103, 139, 58, 136, 56, 27, 47, 7, 22, 59, 15, 82, 60, 68, 54, 32, 45, 111, 127, 133, 41, 23, 86, 76, 140, 36, 9, 62, 137, 128, 81, 49, 5, 141, 143, 77, 16, 48, 102, 73, 101, 95, 66, 28, 55, 107, 20, 105, 106, 64, 39, 72, 125, 80, 142, 110, 99, 11, 44, 129, 35, 126, 120, 135, 70, 26, 118, 74, 134, 100, 115, 138, 19, 131, 130, 119, 24, 71, 63, 38, 61, 116, 31, 112, 108, 8, 87, 93, 25, 89, 6, 79, 90, 124, 84, 144, 98, 14, 18, 69, 21, 57, 4, 83, 34, 43, 50, 75, 2, 104, 42, 78, 12, 51, 96, 37, 132, 46, 92, 121, 113, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.19", "10 0.28", "11 0.28", "14 0.27", "15 0.27", "16 0.14", "17 0.14", "18 -0.14", "19 -0.14", "2 -0.19", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.36", "4 -0.36", "46 0.36", "47 0.4", "48 0.4", "49 0.15", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.68", "7 -0.9", "8 0.28", "9 0.28" } }, { 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 { 76, 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 { "12", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 18 20 22 24 26 28 rings", "6 19 21 23 25 27 29 rings", "6 3 8 12 16 18 20 rings", "6 4 9 13 17 19 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }