PC-Compounds ::= { { id { id cid 6440524 }, 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, 55 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity same, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity same, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, parity same, type planar } }, 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, 55 }, conformers { { x { { -26946, 10, -4 }, { 37625, 10, -4 }, { 41457, 10, -4 }, { -14642, 10, -4 }, { -21892, 10, -4 }, { -289, 10, -3 }, { -17347, 10, -4 }, { 10076, 10, -4 }, { 22074, 10, -4 }, { -273, 10, -2 }, { 34955, 10, -4 }, { -36866, 10, -4 }, { 46961, 10, -4 }, { -38832, 10, -4 }, { -37154, 10, -4 }, { -27612, 10, -4 }, { -17416, 10, -4 }, { 12193, 10, -4 }, { 12894, 10, -4 }, { -795, 10, -3 }, { 525, 10, -3 }, { 19466, 10, -4 }, { 33896, 10, -4 }, { -14701, 10, -4 }, { -26816, 10, -4 }, { -1775, 10, -4 }, { -4277, 10, -4 }, { -14043, 10, -4 }, { -8393, 10, -4 }, { 8972, 10, -4 }, { 1192, 10, -3 }, { 20331, 10, -4 }, { 23166, 10, -4 }, { -26682, 10, -4 }, { 3669, 10, -3 }, { 33976, 10, -4 }, { -43702, 10, -4 }, { 55985, 10, -4 }, { 48652, 10, -4 }, { 45524, 10, -4 }, { -49194, 10, -4 }, { -32778, 10, -4 }, { -44165, 10, -4 }, { -27365, 10, -4 }, { -12281, 10, -4 }, { -22486, 10, -4 }, { 22364, 10, -4 }, { 7754, 10, -4 }, { 18251, 10, -4 }, { 2736, 10, -4 }, { -12102, 10, -4 }, { 11344, 10, -4 }, { 13907, 10, -4 }, { 19127, 10, -4 }, { 47061, 10, -4 } }, y { { -25447, 10, -4 }, { 1396, 10, -4 }, { 21492, 10, -4 }, { -32622, 10, -4 }, { -2673, 10, -3 }, { -2567, 10, -3 }, { -13862, 10, -4 }, { -28925, 10, -4 }, { -21361, 10, -4 }, { -7671, 10, -4 }, { -24962, 10, -4 }, { 909, 10, -4 }, { -1771, 10, -3 }, { 5408, 10, -4 }, { 2026, 10, -3 }, { 26037, 10, -4 }, { 1838, 10, -3 }, { 19288, 10, -4 }, { 25606, 10, -4 }, { 27601, 10, -4 }, { 28016, 10, -4 }, { 16823, 10, -4 }, { 13745, 10, -4 }, { -43331, 10, -4 }, { -33523, 10, -4 }, { -28969, 10, -4 }, { -14821, 10, -4 }, { -6547, 10, -4 }, { -16006, 10, -4 }, { -26468, 10, -4 }, { -39731, 10, -4 }, { -10577, 10, -4 }, { -23735, 10, -4 }, { -10456, 10, -4 }, { -3577, 10, -3 }, { -22528, 10, -4 }, { 4781, 10, -4 }, { -20052, 10, -4 }, { -20761, 10, -4 }, { -6865, 10, -4 }, { 3036, 10, -4 }, { -12, 10, -3 }, { 26637, 10, -4 }, { 36909, 10, -4 }, { 11484, 10, -4 }, { 12408, 10, -4 }, { 17568, 10, -4 }, { 9308, 10, -4 }, { 35166, 10, -4 }, { 27986, 10, -4 }, { 34291, 10, -4 }, { 35117, 10, -4 }, { 7404, 10, -4 }, { 21773, 10, -4 }, { -436, 10, -4 } }, z { { 7888, 10, -4 }, { -17242, 10, -4 }, { -7343, 10, -4 }, { 6283, 10, -4 }, { -5465, 10, -4 }, { 12017, 10, -4 }, { -11671, 10, -4 }, { 4476, 10, -4 }, { 10189, 10, -4 }, { -21062, 10, -4 }, { 2791, 10, -4 }, { -17213, 10, -4 }, { 8661, 10, -4 }, { -303, 10, -3 }, { -1671, 10, -4 }, { 5785, 10, -4 }, { 13702, 10, -4 }, { 8414, 10, -4 }, { -5544, 10, -4 }, { 20809, 10, -4 }, { 18461, 10, -4 }, { -1618, 10, -3 }, { -13057, 10, -4 }, { 7718, 10, -4 }, { -12293, 10, -4 }, { 22426, 10, -4 }, { 12577, 10, -4 }, { -4298, 10, -4 }, { -17643, 10, -4 }, { -6144, 10, -4 }, { 4985, 10, -4 }, { 9442, 10, -4 }, { 20841, 10, -4 }, { -31549, 10, -4 }, { 3422, 10, -4 }, { -7837, 10, -4 }, { -24732, 10, -4 }, { 2931, 10, -4 }, { 19039, 10, -4 }, { 8516, 10, -4 }, { -274, 10, -4 }, { 4157, 10, -4 }, { -7004, 10, -4 }, { 6095, 10, -4 }, { 704, 10, -3 }, { 2138, 10, -3 }, { 12156, 10, -4 }, { 7871, 10, -4 }, { -4897, 10, -4 }, { -8952, 10, -4 }, { 28309, 10, -4 }, { 23986, 10, -4 }, { -16952, 10, -4 }, { -2594, 10, -3 }, { -15288, 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 "0062464C0000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 173209, 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 { 3558, 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 { "10708813 3 18050284760947470548", "10815517 723 17834387926900514602", "10871710 139 17911508797410328145", "11513181 2 16407574716843305349", "12539773 59 18128238009516887135", "12712778 12 18050544516828700832", "12788726 201 17988371377183741441", "1361 2 15813384219172873404", "13615921 28 18128511856547206029", "13947920 24 17106238983846096404", "13947920 75 18198635333082373214", "14117953 113 17183618797913261524", "14251740 79 18193011506661751196", "14931854 50 18412261761428342445", "15297060 5 17414709869846888011", "15322687 12 18042103411074020807", "18336668 15 18264756684646562832", "20765182 5 18268698442796614370", "21315764 21 17752740482164035005", "35225 105 17325550682509060613", "3524813 1 17757556626572266294", "445580 8 17769104440800765169", "463206 1 18411136896682756528", "6287921 2 17191799185946548826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 774, 10, -2 }, { 52, 10, -1 }, { 201, 10, -2 }, { 38, 10, -1 }, { 106, 10, -2 }, { 29, 10, -2 }, { 11, 10, -2 }, { 239, 10, -2 }, { 34, 10, -2 }, { -195, 10, -2 }, { -1, 10, -1 }, { -9, 10, -1 }, { -229, 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 { 873125, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 19, 114, 87, 103, 8, 124, 42, 127, 59, 77, 31, 83, 3, 96, 6, 120, 105, 5, 116, 7, 94, 36, 101, 80, 115, 106, 1, 73, 2, 76, 66, 53, 37, 102, 81, 28, 112, 23, 88, 82, 99, 117, 32, 111, 51, 61, 86, 4, 85, 16, 39, 108, 25, 119, 69, 125, 60, 79, 97, 46, 123, 57, 74, 126, 110, 26, 45, 9, 118, 29, 63, 89, 100, 22, 43, 65, 27, 113, 98, 121, 71, 30, 64, 122, 17, 109, 54, 70, 12, 56, 84, 95, 93, 90, 33, 78, 24, 68, 75, 10, 44, 52, 67, 62, 55, 91, 20, 38, 47, 72, 40, 18, 50, 34, 92, 104, 49, 48, 107, 14, 41, 11, 35, 58, 13, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "55 0.5", "6 0.09", "7 0.23" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }