PC-Compounds ::= { { id { id cid 182939 }, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 42, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 10, 31, 32, 33, 34, 12, 35, 13, 14, 36, 37, 16, 40, 41, 15, 38, 39, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 8, ltop 6, lbottom 31, right 10, rtop 12, rbottom 35, parity any, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 17, rbottom 49, parity any, type planar }, planar { left 16, ltop 12, lbottom 46, right 20, rtop 19, rbottom 52, parity any, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, parity any, 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 { { -53222, 10, -4 }, { -6157, 10, -4 }, { 248, 10, -4 }, { -35126, 10, -4 }, { -23677, 10, -4 }, { -4264, 10, -3 }, { -169, 10, -2 }, { -33806, 10, -4 }, { -5312, 10, -4 }, { -3161, 10, -3 }, { 26601, 10, -4 }, { -22805, 10, -4 }, { 40533, 10, -4 }, { 16593, 10, -4 }, { 4013, 10, -3 }, { -11592, 10, -4 }, { 43105, 10, -4 }, { 43507, 10, -4 }, { 12385, 10, -4 }, { 1402, 10, -4 }, { 34205, 10, -4 }, { 21213, 10, -4 }, { 2925, 10, -4 }, { -42371, 10, -4 }, { -31253, 10, -4 }, { -27584, 10, -4 }, { -16221, 10, -4 }, { -47276, 10, -4 }, { -24191, 10, -4 }, { -13172, 10, -4 }, { -28764, 10, -4 }, { -8728, 10, -4 }, { -642, 10, -4 }, { 2336, 10, -4 }, { -36768, 10, -4 }, { 27412, 10, -4 }, { 22908, 10, -4 }, { 47307, 10, -4 }, { 44568, 10, -4 }, { -28854, 10, -4 }, { -18919, 10, -4 }, { -58107, 10, -4 }, { 15329, 10, -4 }, { 20132, 10, -4 }, { 36704, 10, -4 }, { -14402, 10, -4 }, { 53238, 10, -4 }, { 39687, 10, -4 }, { 47071, 10, -4 }, { 18256, 10, -4 }, { 8363, 10, -4 }, { 4285, 10, -4 }, { 38961, 10, -4 }, { 16454, 10, -4 }, { -15018, 10, -4 } }, y { { -6583, 10, -4 }, { -15505, 10, -4 }, { -36164, 10, -4 }, { -13909, 10, -4 }, { -10111, 10, -4 }, { -1953, 10, -4 }, { -22592, 10, -4 }, { 6989, 10, -4 }, { -18974, 10, -4 }, { 20099, 10, -4 }, { -28277, 10, -4 }, { 29098, 10, -4 }, { -22165, 10, -4 }, { -18383, 10, -4 }, { -10361, 10, -4 }, { 34744, 10, -4 }, { 14124, 10, -4 }, { 2325, 10, -4 }, { 37832, 10, -4 }, { 32285, 10, -4 }, { 24996, 10, -4 }, { 26938, 10, -4 }, { -24455, 10, -4 }, { -20201, 10, -4 }, { -20233, 10, -4 }, { -3951, 10, -4 }, { -4102, 10, -4 }, { 3736, 10, -4 }, { -28561, 10, -4 }, { -2886, 10, -3 }, { 2179, 10, -4 }, { -12922, 10, -4 }, { -28042, 10, -4 }, { -13312, 10, -4 }, { 24913, 10, -4 }, { -37049, 10, -4 }, { -31967, 10, -4 }, { -29703, 10, -4 }, { -19273, 10, -4 }, { 37374, 10, -4 }, { 23709, 10, -4 }, { 12, 10, -2 }, { -9762, 10, -4 }, { -14871, 10, -4 }, { -12538, 10, -4 }, { 41144, 10, -4 }, { 18098, 10, -4 }, { 11054, 10, -4 }, { 444, 10, -3 }, { 44863, 10, -4 }, { 4353, 10, -3 }, { 26005, 10, -4 }, { 31867, 10, -4 }, { 20021, 10, -4 }, { -19549, 10, -4 } }, z { { -6161, 10, -4 }, { -19859, 10, -4 }, { -12876, 10, -4 }, { 8297, 10, -4 }, { 17776, 10, -4 }, { 2219, 10, -4 }, { 23462, 10, -4 }, { -6009, 10, -4 }, { 3261, 10, -3 }, { -4144, 10, -4 }, { -7411, 10, -4 }, { -12313, 10, -4 }, { -5654, 10, -4 }, { -13309, 10, -4 }, { 3616, 10, -4 }, { -4123, 10, -4 }, { 1009, 10, -3 }, { 827, 10, -4 }, { 2217, 10, -4 }, { -6363, 10, -4 }, { 4787, 10, -4 }, { 7561, 10, -4 }, { -15239, 10, -4 }, { 13634, 10, -4 }, { 192, 10, -4 }, { 25963, 10, -4 }, { 12441, 10, -4 }, { 1037, 10, -3 }, { 29063, 10, -4 }, { 15276, 10, -4 }, { -14374, 10, -4 }, { 41066, 10, -4 }, { 3658, 10, -3 }, { 27193, 10, -4 }, { 4157, 10, -4 }, { -13953, 10, -4 }, { 2248, 10, -4 }, { -1485, 10, -4 }, { -15431, 10, -4 }, { -162, 10, -2 }, { -21041, 10, -4 }, { -935, 10, -3 }, { -667, 10, -3 }, { -23064, 10, -4 }, { 13722, 10, -4 }, { 4216, 10, -4 }, { 11374, 10, -4 }, { 20051, 10, -4 }, { -925, 10, -3 }, { -3813, 10, -4 }, { 10677, 10, -4 }, { -14761, 10, -4 }, { -2197, 10, -4 }, { 14502, 10, -4 }, { -21025, 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 "0002CA9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 85774, 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 { 35578, 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 { "10708813 3 17912079752955968340", "108634 29 18260267426268499824", "11828532 37 17604718918664968707", "12100795 323 18195245757112542264", "13402501 40 18410009909985546876", "1361 2 18196924681535246855", "13615921 28 17394137968589078626", "13642711 20 17897696921315849319", "14251757 17 18336826386028519528", "15003188 8 18127116692672504000", "19930381 70 18342170034088109141", "20765182 20 18193862524018477641", "373842 8 17906729559794201863", "445580 102 18198341745659584252" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 898, 10, -2 }, { 565, 10, -2 }, { 213, 10, -2 }, { 1, 10, -1 }, { 303, 10, -2 }, { -136, 10, -2 }, { -71, 10, -2 }, { -31, 10, -2 }, { -155, 10, -2 }, { 81, 10, -2 }, { 79, 10, -2 }, { -224, 10, -2 }, { 291, 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 { 858857, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2802, 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 { 1, 71, 45, 63, 121, 75, 102, 138, 58, 21, 99, 26, 51, 73, 154, 37, 132, 122, 10, 82, 98, 120, 118, 134, 107, 74, 62, 42, 61, 113, 8, 44, 36, 9, 59, 125, 109, 5, 104, 23, 96, 38, 116, 105, 115, 85, 147, 111, 152, 52, 3, 22, 29, 151, 88, 114, 136, 108, 95, 145, 80, 148, 89, 50, 103, 131, 128, 24, 123, 69, 79, 43, 72, 47, 66, 92, 137, 18, 86, 34, 153, 124, 110, 77, 65, 27, 32, 60, 91, 94, 76, 14, 16, 140, 142, 83, 106, 150, 129, 56, 117, 46, 67, 141, 127, 19, 90, 13, 28, 2, 133, 130, 119, 55, 144, 84, 20, 17, 25, 87, 149, 41, 7, 6, 31, 112, 64, 100, 101, 139, 57, 68, 78, 4, 146, 81, 49, 143, 30, 54, 11, 53, 126, 135, 39, 48, 35, 93, 70, 15, 40, 97, 33, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.68", "10 -0.29", "12 0.28", "13 0.14", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "31 0.15", "35 0.15", "42 0.4", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.42", "8 -0.29" } }, { 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 { 14, 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 23 anion", "4 11 13 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }