PC-Compounds ::= { { id { id cid 22675241 }, 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 }, element { f, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29 }, aid2 { 30, 5, 9, 11, 10, 18, 34, 13, 18, 6, 12, 18, 24, 17, 48, 49, 12, 13, 14, 16, 31, 17, 32, 33, 15, 19, 20, 21, 22, 23, 35, 36, 37, 38, 39, 24, 40, 25, 41, 26, 42, 28, 43, 29, 44, 45, 27, 46, 27, 47, 50, 30, 51, 30, 52 }, order { single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 14, bottom 16, below 31, parity any, 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 }, conformers { { x { { -67852, 10, -4 }, { -1717, 10, -4 }, { 20226, 10, -4 }, { 526, 10, -3 }, { -8579, 10, -4 }, { -20983, 10, -4 }, { 4884, 10, -4 }, { 28146, 10, -4 }, { -9509, 10, -4 }, { 26261, 10, -4 }, { 12197, 10, -4 }, { -21719, 10, -4 }, { -4893, 10, -4 }, { 35914, 10, -4 }, { -33625, 10, -4 }, { 3284, 10, -3 }, { 13989, 10, -4 }, { 9598, 10, -4 }, { -10603, 10, -4 }, { 37707, 10, -4 }, { 43013, 10, -4 }, { -45124, 10, -4 }, { -33689, 10, -4 }, { -5257, 10, -4 }, { 466, 10, -2 }, { 51907, 10, -4 }, { 537, 10, -2 }, { -56687, 10, -4 }, { -45251, 10, -4 }, { -5675, 10, -3 }, { 18441, 10, -4 }, { 16448, 10, -4 }, { 17453, 10, -4 }, { 23739, 10, -4 }, { 25527, 10, -4 }, { 37248, 10, -4 }, { 40842, 10, -4 }, { 9674, 10, -4 }, { 8774, 10, -4 }, { -18724, 10, -4 }, { 32236, 10, -4 }, { 41994, 10, -4 }, { -45241, 10, -4 }, { -24856, 10, -4 }, { -9088, 10, -4 }, { 47988, 10, -4 }, { 57461, 10, -4 }, { 33016, 10, -4 }, { 29234, 10, -4 }, { 6062, 10, -3 }, { -65641, 10, -4 }, { -4531, 10, -3 } }, y { { -17492, 10, -4 }, { 21056, 10, -4 }, { -25972, 10, -4 }, { -792, 10, -3 }, { 3038, 10, -3 }, { 25856, 10, -4 }, { -23404, 10, -4 }, { 32492, 10, -4 }, { 10326, 10, -4 }, { -22217, 10, -4 }, { 23234, 10, -4 }, { 13585, 10, -4 }, { -125, 10, -3 }, { -10757, 10, -4 }, { 5566, 10, -4 }, { -34445, 10, -4 }, { 3026, 10, -3 }, { -18742, 10, -4 }, { -499, 10, -3 }, { -1191, 10, -4 }, { -9758, 10, -4 }, { 10492, 10, -4 }, { -715, 10, -3 }, { -16258, 10, -4 }, { 9373, 10, -4 }, { 804, 10, -4 }, { 10371, 10, -4 }, { 2703, 10, -4 }, { -14939, 10, -4 }, { -10013, 10, -4 }, { -18986, 10, -4 }, { 2928, 10, -3 }, { 1367, 10, -3 }, { -33896, 10, -4 }, { -42456, 10, -4 }, { -31939, 10, -4 }, { -38447, 10, -4 }, { 24247, 10, -4 }, { 39896, 10, -4 }, { 466, 10, -4 }, { -1856, 10, -4 }, { -17135, 10, -4 }, { 20374, 10, -4 }, { -11156, 10, -4 }, { -19958, 10, -4 }, { 16828, 10, -4 }, { 1567, 10, -4 }, { 23547, 10, -4 }, { 36726, 10, -4 }, { 18598, 10, -4 }, { 6531, 10, -4 }, { -24833, 10, -4 } }, z { { 3295, 10, -4 }, { 2737, 10, -4 }, { -2607, 10, -4 }, { -171, 10, -3 }, { 9539, 10, -4 }, { 11013, 10, -4 }, { -20172, 10, -4 }, { -1647, 10, -3 }, { -321, 10, -4 }, { 9794, 10, -4 }, { -392, 10, -4 }, { 5028, 10, -4 }, { -758, 10, -3 }, { 7655, 10, -4 }, { 4586, 10, -4 }, { 16153, 10, -4 }, { -13818, 10, -4 }, { -845, 10, -3 }, { -19574, 10, -4 }, { 17648, 10, -4 }, { -4309, 10, -4 }, { -1583, 10, -4 }, { 10322, 10, -4 }, { -25476, 10, -4 }, { 15675, 10, -4 }, { -6282, 10, -4 }, { 371, 10, -3 }, { -2018, 10, -4 }, { 9888, 10, -4 }, { 3717, 10, -4 }, { 16802, 10, -4 }, { 7722, 10, -4 }, { -231, 10, -4 }, { -7865, 10, -4 }, { 17703, 10, -4 }, { 25864, 10, -4 }, { 9816, 10, -4 }, { -219, 10, -2 }, { -13798, 10, -4 }, { -24215, 10, -4 }, { 27013, 10, -4 }, { -1222, 10, -3 }, { -6118, 10, -4 }, { 15242, 10, -4 }, { -34926, 10, -4 }, { 2345, 10, -3 }, { -15583, 10, -4 }, { -16849, 10, -4 }, { -25676, 10, -4 }, { 2172, 10, -4 }, { -6825, 10, -4 }, { 14364, 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 "0159FF2900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 726745, 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 { 45672, 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 { "10006869 2 18341321198205984578", "10165383 225 17132116853489103786", "10906281 52 18057331587564604321", "1100329 8 18267585899715984942", "11578080 2 17242162453469285437", "12403259 118 17912631420041060538", "13083527 12 18409172116927914781", "13140716 1 18123461941606885792", "13583140 156 17830439597202197158", "1454969 45 17917705821307340167", "14787075 74 18334013903956905963", "14840074 17 17988921184837306597", "14955137 171 18272093815922560100", "150020 26 17268615518213719514", "15183329 4 8790889605173951347", "15297060 5 17417809595379577486", "15927050 60 17694501850917162328", "19315092 285 16661752273011452210", "19319366 153 18338229466635859802", "20465049 17 18131075896932511558", "20511986 3 17749097873446105651", "20567600 70 18337112384302670603", "21033648 29 17489292054098332761", "23559900 14 18196106447094497543", "392239 28 18336548192417879339", "437795 139 16226901110989785771", "469060 322 18117531094245425190", "5283173 99 18044085757888856101", "57527293 21 18195817258192590051", "6669772 16 17910675697861602056", "8988823 20 15574436531189718134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57525, 10, -2 }, { 1216, 10, -2 }, { 364, 10, -2 }, { 179, 10, -2 }, { 867, 10, -2 }, { 91, 10, -2 }, { 76, 10, -2 }, { -305, 10, -2 }, { -411, 10, -2 }, { -218, 10, -2 }, { 1, 10, -1 }, { -86, 10, -2 }, { -51, 10, -2 }, { -87, 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 { 1253271, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3135, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 56, 39, 75, 104, 80, 66, 130, 18, 133, 94, 151, 31, 19, 153, 144, 108, 143, 50, 48, 40, 141, 76, 57, 15, 55, 61, 10, 131, 69, 41, 101, 90, 152, 102, 149, 45, 99, 137, 116, 30, 86, 11, 22, 53, 49, 129, 103, 82, 114, 8, 63, 60, 87, 12, 97, 85, 140, 78, 147, 84, 46, 93, 100, 59, 74, 98, 42, 128, 127, 135, 44, 32, 88, 115, 62, 124, 16, 26, 64, 91, 28, 72, 3, 52, 142, 113, 126, 139, 150, 43, 4, 36, 37, 24, 120, 96, 77, 121, 136, 123, 29, 71, 110, 105, 119, 20, 89, 34, 73, 148, 65, 132, 79, 122, 70, 51, 21, 6, 67, 27, 33, 17, 112, 145, 81, 134, 47, 58, 118, 92, 83, 38, 23, 125, 154, 68, 2, 9, 35, 111, 54, 95, 107, 138, 109, 5, 25, 14, 146, 13, 117, 7, 106 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.51", "11 0.26", "12 0.17", "13 0.36", "14 -0.14", "15 0.05", "17 0.27", "18 0.72", "19 -0.15", "2 0.31", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.87", "30 0.19", "34 0.4", "4 -0.62", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.36", "49 0.36", "5 -0.42", "50 0.15", "51 0.15", "52 0.15", "6 -0.23", "7 -0.62", "8 -0.99", "9 -0.2" } }, { 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 { 7, 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 { "9", "1 3 donor", "1 4 acceptor", "1 8 cation", "1 8 donor", "4 3 4 7 18 cation", "5 2 5 6 9 12 rings", "6 14 20 21 25 26 27 rings", "6 15 22 23 28 29 30 rings", "6 4 7 13 18 19 24 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }