PC-Compounds ::= { { id { id cid 22398295 }, 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, 38, 39, 15, 40, 41, 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 { tetrahedral { center 6, above 1, top 4, bottom 8, below 28, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 31, right 10, rtop 35, rbottom 12, parity opposite, type planar }, planar { left 15, ltop 13, lbottom 45, right 18, rtop 49, rbottom 17, parity opposite, type planar }, planar { left 16, ltop 12, lbottom 46, right 20, rtop 52, rbottom 19, parity opposite, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 54, rbottom 19, parity opposite, 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 { { -53232, 10, -4 }, { -6128, 10, -4 }, { 279, 10, -4 }, { -35131, 10, -4 }, { -23677, 10, -4 }, { -42647, 10, -4 }, { -16901, 10, -4 }, { -33817, 10, -4 }, { -5304, 10, -4 }, { -31622, 10, -4 }, { 26626, 10, -4 }, { -22823, 10, -4 }, { 40553, 10, -4 }, { 16617, 10, -4 }, { 40137, 10, -4 }, { -1161, 10, -3 }, { 43093, 10, -4 }, { 43507, 10, -4 }, { 12362, 10, -4 }, { 1385, 10, -4 }, { 34188, 10, -4 }, { 21193, 10, -4 }, { 2952, 10, -4 }, { -31261, 10, -4 }, { -42374, 10, -4 }, { -27581, 10, -4 }, { -16222, 10, -4 }, { -4728, 10, -3 }, { -2419, 10, -3 }, { -13179, 10, -4 }, { -28777, 10, -4 }, { 2341, 10, -4 }, { -635, 10, -4 }, { -8715, 10, -4 }, { -36778, 10, -4 }, { 22928, 10, -4 }, { 27447, 10, -4 }, { -28873, 10, -4 }, { -18934, 10, -4 }, { 47329, 10, -4 }, { 44593, 10, -4 }, { -58119, 10, -4 }, { 20162, 10, -4 }, { 15344, 10, -4 }, { 36706, 10, -4 }, { -14424, 10, -4 }, { 39671, 10, -4 }, { 53223, 10, -4 }, { 47076, 10, -4 }, { 8335, 10, -4 }, { 18233, 10, -4 }, { 4273, 10, -4 }, { 38944, 10, -4 }, { 16435, 10, -4 }, { -14986, 10, -4 } }, y { { -6601, 10, -4 }, { -15507, 10, -4 }, { -36163, 10, -4 }, { -13918, 10, -4 }, { -10115, 10, -4 }, { -1966, 10, -4 }, { -22596, 10, -4 }, { 6972, 10, -4 }, { -18976, 10, -4 }, { 20084, 10, -4 }, { -28269, 10, -4 }, { 29082, 10, -4 }, { -22147, 10, -4 }, { -18377, 10, -4 }, { -10342, 10, -4 }, { 34733, 10, -4 }, { 14146, 10, -4 }, { 2346, 10, -4 }, { 37833, 10, -4 }, { 32278, 10, -4 }, { 2501, 10, -3 }, { 26945, 10, -4 }, { -24453, 10, -4 }, { -20246, 10, -4 }, { -20207, 10, -4 }, { -3951, 10, -4 }, { -411, 10, -3 }, { 3727, 10, -4 }, { -2856, 10, -3 }, { -28869, 10, -4 }, { 2159, 10, -4 }, { -13319, 10, -4 }, { -28042, 10, -4 }, { -12918, 10, -4 }, { 24899, 10, -4 }, { -31961, 10, -4 }, { -37039, 10, -4 }, { 37355, 10, -4 }, { 23691, 10, -4 }, { -29682, 10, -4 }, { -19253, 10, -4 }, { 1182, 10, -4 }, { -14861, 10, -4 }, { -9758, 10, -4 }, { -12522, 10, -4 }, { 41133, 10, -4 }, { 11073, 10, -4 }, { 18125, 10, -4 }, { 4462, 10, -4 }, { 43532, 10, -4 }, { 44864, 10, -4 }, { 25998, 10, -4 }, { 31883, 10, -4 }, { 20026, 10, -4 }, { -19554, 10, -4 } }, z { { -6146, 10, -4 }, { -19884, 10, -4 }, { -12895, 10, -4 }, { 8308, 10, -4 }, { 17781, 10, -4 }, { 2227, 10, -4 }, { 23468, 10, -4 }, { -601, 10, -3 }, { 32608, 10, -4 }, { -415, 10, -3 }, { -7409, 10, -4 }, { -12327, 10, -4 }, { -5641, 10, -4 }, { -13313, 10, -4 }, { 363, 10, -3 }, { -4136, 10, -4 }, { 10105, 10, -4 }, { 842, 10, -4 }, { 2211, 10, -4 }, { -6372, 10, -4 }, { 4794, 10, -4 }, { 7563, 10, -4 }, { -15254, 10, -4 }, { 205, 10, -4 }, { 13652, 10, -4 }, { 25966, 10, -4 }, { 1244, 10, -3 }, { 10376, 10, -4 }, { 29076, 10, -4 }, { 15284, 10, -4 }, { -14374, 10, -4 }, { 27184, 10, -4 }, { 3658, 10, -3 }, { 41063, 10, -4 }, { 415, 10, -3 }, { 2247, 10, -4 }, { -13952, 10, -4 }, { -16216, 10, -4 }, { -21051, 10, -4 }, { -1466, 10, -4 }, { -15414, 10, -4 }, { -9337, 10, -4 }, { -23065, 10, -4 }, { -6674, 10, -4 }, { 13735, 10, -4 }, { 42, 10, -2 }, { 20063, 10, -4 }, { 11394, 10, -4 }, { -9232, 10, -4 }, { 10668, 10, -4 }, { -382, 10, -3 }, { -14768, 10, -4 }, { -2189, 10, -4 }, { 14504, 10, -4 }, { -21059, 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 "0155C55700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 85778, 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 17912079752950693596", "108634 29 18260267430552930624", "11828532 37 17604718918670243459", "12100795 323 18195245757112542264", "13402501 40 18410009909985546876", "1361 2 18196924681535246855", "13615921 28 17394137972889314186", "13642711 20 17897696921321124079", "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 }, { 11, 10, -2 }, { 303, 10, -2 }, { -135, 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 { 858862, 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, 64, 89, 61, 25, 109, 95, 9, 11, 67, 42, 79, 14, 93, 32, 86, 123, 145, 3, 117, 29, 23, 39, 136, 140, 84, 10, 70, 143, 66, 75, 37, 12, 76, 52, 90, 26, 134, 115, 126, 128, 118, 51, 28, 78, 35, 33, 98, 124, 5, 72, 83, 49, 69, 87, 50, 112, 85, 106, 110, 135, 30, 114, 8, 21, 159, 96, 44, 153, 45, 102, 47, 74, 94, 119, 88, 130, 156, 80, 56, 81, 57, 149, 91, 58, 77, 147, 46, 142, 133, 116, 154, 18, 6, 144, 107, 68, 127, 34, 105, 122, 152, 146, 19, 125, 150, 121, 132, 62, 48, 151, 111, 120, 22, 138, 131, 2, 38, 99, 7, 43, 137, 155, 31, 54, 92, 139, 41, 108, 20, 65, 63, 148, 16, 104, 59, 13, 53, 27, 101, 73, 4, 40, 82, 141, 71, 103, 113, 158, 129, 100, 60, 17, 157, 36, 97, 55, 15, 24 } } } } }, 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 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }