PC-Compounds ::= { { id { id cid 638034 }, 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, 56 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 22, 23, 23, 4, 6, 9, 10, 5, 25, 26, 7, 27, 28, 8, 11, 8, 29, 30, 12, 31, 32, 33, 34, 35, 36, 13, 37, 38, 39, 40, 14, 41, 15, 16, 42, 43, 44, 17, 45, 18, 46, 19, 47, 20, 21, 22, 48, 49, 50, 51, 52, 53, 24, 54, 55, 56 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 37, right 13, rtop 41, rbottom 14, parity opposite, type planar }, planar { left 14, ltop 13, lbottom 15, right 16, rtop 45, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 16, lbottom 46, right 18, rtop 47, rbottom 19, parity opposite, type planar }, planar { left 19, ltop 18, lbottom 21, right 20, rtop 48, rbottom 22, 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, 56 }, conformers { { x { { -71136, 10, -4 }, { -92041, 10, -4 }, { 57482, 10, -4 }, { 6832, 10, -3 }, { 72214, 10, -4 }, { 46224, 10, -4 }, { 6007, 10, -3 }, { 47424, 10, -4 }, { 64139, 10, -4 }, { 52166, 10, -4 }, { 34365, 10, -4 }, { 36765, 10, -4 }, { 21903, 10, -4 }, { 9433, 10, -4 }, { 1062, 10, -3 }, { -2235, 10, -4 }, { -15658, 10, -4 }, { -26613, 10, -4 }, { -40545, 10, -4 }, { -50303, 10, -4 }, { -43056, 10, -4 }, { -65114, 10, -4 }, { -84753, 10, -4 }, { -8967, 10, -3 }, { 64626, 10, -4 }, { 77263, 10, -4 }, { 80014, 10, -4 }, { 76469, 10, -4 }, { 58034, 10, -4 }, { 6268, 10, -3 }, { 72927, 10, -4 }, { 6742, 10, -3 }, { 57341, 10, -4 }, { 46794, 10, -4 }, { 60386, 10, -4 }, { 4531, 10, -3 }, { 36078, 10, -4 }, { 41359, 10, -4 }, { 3051, 10, -3 }, { 30597, 10, -4 }, { 20358, 10, -4 }, { 1024, 10, -4 }, { 15622, 10, -4 }, { 16391, 10, -4 }, { -1888, 10, -4 }, { -16699, 10, -4 }, { -25211, 10, -4 }, { -47424, 10, -4 }, { -3918, 10, -3 }, { -53614, 10, -4 }, { -38156, 10, -4 }, { -68772, 10, -4 }, { -68029, 10, -4 }, { -85392, 10, -4 }, { -86986, 10, -4 }, { -100564, 10, -4 } }, y { { -7617, 10, -4 }, { -1823, 10, -4 }, { 5, 10, -1 }, { -553, 10, -3 }, { -14073, 10, -4 }, { -1143, 10, -4 }, { -21619, 10, -4 }, { -13326, 10, -4 }, { 16641, 10, -4 }, { 10426, 10, -4 }, { 71, 10, -2 }, { -20299, 10, -4 }, { 2109, 10, -4 }, { 9671, 10, -4 }, { 24602, 10, -4 }, { 2873, 10, -4 }, { 821, 10, -3 }, { 423, 10, -4 }, { 4806, 10, -4 }, { -4495, 10, -4 }, { 1952, 10, -3 }, { -2577, 10, -4 }, { -6601, 10, -4 }, { -12279, 10, -4 }, { -12155, 10, -4 }, { -615, 10, -4 }, { -21214, 10, -4 }, { -7845, 10, -4 }, { -3018, 10, -3 }, { -25703, 10, -4 }, { 20395, 10, -4 }, { 13567, 10, -4 }, { 25139, 10, -4 }, { 2652, 10, -4 }, { 13984, 10, -4 }, { 18861, 10, -4 }, { 17698, 10, -4 }, { -26793, 10, -4 }, { -13456, 10, -4 }, { -26711, 10, -4 }, { -8421, 10, -4 }, { 29703, 10, -4 }, { 29121, 10, -4 }, { 26927, 10, -4 }, { -7945, 10, -4 }, { 18897, 10, -4 }, { -10293, 10, -4 }, { -14919, 10, -4 }, { 25279, 10, -4 }, { 22109, 10, -4 }, { 23017, 10, -4 }, { -8313, 10, -4 }, { 7859, 10, -4 }, { -6679, 10, -4 }, { -22851, 10, -4 }, { -11414, 10, -4 } }, z { { 6001, 10, -4 }, { -1943, 10, -4 }, { 847, 10, -3 }, { 12065, 10, -4 }, { 135, 10, -4 }, { -178, 10, -4 }, { -5057, 10, -4 }, { -6031, 10, -4 }, { 774, 10, -4 }, { 21962, 10, -4 }, { -1844, 10, -4 }, { -14168, 10, -4 }, { -187, 10, -3 }, { -3472, 10, -4 }, { -5273, 10, -4 }, { -3229, 10, -4 }, { -4618, 10, -4 }, { -4213, 10, -4 }, { -5511, 10, -4 }, { -485, 10, -3 }, { -7547, 10, -4 }, { -5864, 10, -4 }, { 6646, 10, -4 }, { 19615, 10, -4 }, { 20019, 10, -4 }, { 16102, 10, -4 }, { 3019, 10, -4 }, { -7818, 10, -4 }, { 1504, 10, -4 }, { -14897, 10, -4 }, { 6146, 10, -4 }, { -9217, 10, -4 }, { -486, 10, -4 }, { 27522, 10, -4 }, { 28284, 10, -4 }, { 20576, 10, -4 }, { -3403, 10, -4 }, { -21718, 10, -4 }, { -19953, 10, -4 }, { -7795, 10, -4 }, { 344, 10, -4 }, { -6316, 10, -4 }, { 3367, 10, -4 }, { -14293, 10, -4 }, { -1868, 10, -4 }, { -6031, 10, -4 }, { -2776, 10, -4 }, { -3429, 10, -4 }, { 932, 10, -4 }, { -85, 10, -2 }, { -16703, 10, -4 }, { -14463, 10, -4 }, { -7211, 10, -4 }, { 27968, 10, -4 }, { 20284, 10, -4 }, { 20056, 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 "0009BC5200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 520567, 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 { 25373, 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 { "10066227 49 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18272657817969188144", "22224240 67 17418373614990462743", "22956985 138 16808957028827638610", "23569943 247 17536588509320216674", "23576562 1 10881984821593658459", "246663 6 17749109993890735411", "3004659 81 17822010900504600476", "3178227 256 18410860984078629131", "3383291 50 18187366549899358667", "4340502 62 17560795542274550686", "5104073 3 17988362546598624969", "59682541 52 12540692601004676304", "9962374 69 18339635763524670735" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48217, 10, -2 }, { 2932, 10, -2 }, { 197, 10, -2 }, { 132, 10, -2 }, { 5522, 10, -2 }, { 14, 10, -2 }, { -71, 10, -2 }, { -1197, 10, -2 }, { -1067, 10, -2 }, { -24, 10, -1 }, { 4, 10, -1 }, { 5, 10, -2 }, { -15, 10, -2 }, { 27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 961301, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 285, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 193, 158, 17, 90, 46, 83, 45, 157, 60, 20, 122, 72, 3, 180, 194, 115, 126, 171, 14, 209, 162, 13, 114, 129, 64, 7, 163, 104, 16, 29, 66, 73, 136, 10, 200, 111, 36, 142, 2, 21, 49, 87, 81, 96, 56, 57, 202, 4, 167, 5, 26, 156, 174, 165, 51, 8, 206, 120, 93, 25, 23, 101, 210, 179, 164, 18, 95, 44, 19, 113, 43, 42, 76, 181, 119, 153, 38, 82, 6, 117, 35, 128, 15, 188, 33, 105, 154, 161, 134, 121, 118, 77, 88, 176, 30, 146, 32, 63, 127, 80, 9, 31, 124, 39, 79, 130, 68, 50, 34, 116, 37, 48, 159, 27, 160, 55, 74, 132, 172, 70, 91, 192, 148, 140, 98, 59, 22, 11, 97, 190, 137, 208, 12, 62, 102, 84, 169, 123, 24, 184, 191, 185, 28, 69, 133, 75, 61, 143, 203, 168, 150, 138, 144, 152, 67, 204, 58, 170, 86, 89, 40, 92, 177, 141, 71, 197, 47, 94, 145, 135, 207, 173, 201, 110, 52, 65, 53, 187, 205, 155, 195, 139, 54, 186, 103, 147, 189, 108, 199, 100, 41, 183, 125, 109, 107, 178, 166, 99, 78, 112, 196, 85, 131, 198, 175, 106, 151, 182, 149 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.43", "11 -0.15", "12 0.14", "13 -0.15", "14 -0.14", "15 0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.29", "21 0.14", "22 0.42", "23 0.66", "24 0.06", "3 0.14", "37 0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "6 -0.14", "7 0.14", "8 -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 { 78, 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 { "5", "1 15 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "3 3 9 10 hydrophobe", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }