PC-Compounds ::= { { id { id cid 56848782 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 39, 6, 40, 17, 54, 17, 6, 7, 25, 9, 26, 8, 27, 28, 29, 30, 31, 14, 32, 11, 12, 33, 34, 13, 35, 36, 17, 37, 38, 15, 41, 18, 42, 16, 43, 19, 44, 45, 22, 46, 21, 47, 21, 23, 48, 49, 50, 24, 51, 24, 52, 53 }, order { 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, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 9, bottom 5, below 26, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 32, right 14, rtop 42, rbottom 18, parity opposite, type planar }, planar { left 13, ltop 11, lbottom 41, right 15, rtop 16, rbottom 43, parity same, type planar }, planar { left 18, ltop 14, lbottom 46, right 22, rtop 51, rbottom 24, parity opposite, type planar }, planar { left 19, ltop 16, lbottom 47, right 21, rtop 20, rbottom 50, parity same, type planar }, planar { left 23, ltop 20, lbottom 52, right 24, rtop 22, rbottom 53, 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 }, conformers { { x { { -63026, 10, -4 }, { -58391, 10, -4 }, { -5049, 10, -4 }, { 12401, 10, -4 }, { -55803, 10, -4 }, { -48876, 10, -4 }, { -45713, 10, -4 }, { -37903, 10, -4 }, { -38789, 10, -4 }, { 30639, 10, -4 }, { 33637, 10, -4 }, { 15695, 10, -4 }, { 48287, 10, -4 }, { -25812, 10, -4 }, { 5529, 10, -3 }, { 4935, 10, -3 }, { 7927, 10, -4 }, { -15948, 10, -4 }, { 50958, 10, -4 }, { 25966, 10, -4 }, { 40675, 10, -4 }, { -2851, 10, -4 }, { 20157, 10, -4 }, { 7181, 10, -4 }, { -63196, 10, -4 }, { -4417, 10, -3 }, { -38854, 10, -4 }, { -5122, 10, -3 }, { -44641, 10, -4 }, { -30911, 10, -4 }, { -32017, 10, -4 }, { -42399, 10, -4 }, { 35478, 10, -4 }, { 35095, 10, -4 }, { 28286, 10, -4 }, { 29479, 10, -4 }, { 14325, 10, -4 }, { 1137, 10, -3 }, { -67459, 10, -4 }, { -53614, 10, -4 }, { 53454, 10, -4 }, { -2224, 10, -3 }, { 65933, 10, -4 }, { 55097, 10, -4 }, { 39117, 10, -4 }, { -19705, 10, -4 }, { 61074, 10, -4 }, { 20832, 10, -4 }, { 23954, 10, -4 }, { 43121, 10, -4 }, { 62, 10, -3 }, { 26823, 10, -4 }, { 385, 10, -3 }, { -10197, 10, -4 } }, y { { 2445, 10, -4 }, { -14628, 10, -4 }, { 19625, 10, -4 }, { 8711, 10, -4 }, { 7191, 10, -4 }, { -4726, 10, -4 }, { 17856, 10, -4 }, { 23798, 10, -4 }, { -11296, 10, -4 }, { 28844, 10, -4 }, { 1963, 10, -3 }, { 31184, 10, -4 }, { 17565, 10, -4 }, { -12457, 10, -4 }, { 7295, 10, -4 }, { -3397, 10, -4 }, { 1859, 10, -3 }, { -18563, 10, -4 }, { -16967, 10, -4 }, { -22329, 10, -4 }, { -25008, 10, -4 }, { -20033, 10, -4 }, { -2724, 10, -3 }, { -2609, 10, -3 }, { 11496, 10, -4 }, { -1307, 10, -4 }, { 13964, 10, -4 }, { 25922, 10, -4 }, { 27328, 10, -4 }, { 16612, 10, -4 }, { 32356, 10, -4 }, { -15259, 10, -4 }, { 38559, 10, -4 }, { 24578, 10, -4 }, { 10159, 10, -4 }, { 24232, 10, -4 }, { 38121, 10, -4 }, { 35786, 10, -4 }, { 10091, 10, -4 }, { -21696, 10, -4 }, { 24986, 10, -4 }, { -8561, 10, -4 }, { 6721, 10, -4 }, { -3467, 10, -4 }, { -1365, 10, -4 }, { -22288, 10, -4 }, { -20496, 10, -4 }, { -273, 10, -2 }, { -11645, 10, -4 }, { -34727, 10, -4 }, { -16208, 10, -4 }, { -3196, 10, -3 }, { -29918, 10, -4 }, { 11583, 10, -4 } }, z { { -9144, 10, -4 }, { 12912, 10, -4 }, { -4891, 10, -4 }, { -14431, 10, -4 }, { 2219, 10, -4 }, { 9081, 10, -4 }, { -2278, 10, -4 }, { 9378, 10, -4 }, { 42, 10, -4 }, { -317, 10, -3 }, { 8731, 10, -4 }, { -5598, 10, -4 }, { 11176, 10, -4 }, { 3244, 10, -4 }, { 6141, 10, -4 }, { -2554, 10, -4 }, { -8777, 10, -4 }, { -5399, 10, -4 }, { 3677, 10, -4 }, { 4914, 10, -4 }, { 6831, 10, -4 }, { -28, 10, -2 }, { -8041, 10, -4 }, { -11266, 10, -4 }, { 9077, 10, -4 }, { 18366, 10, -4 }, { -9891, 10, -4 }, { -7289, 10, -4 }, { 17248, 10, -4 }, { 13729, 10, -4 }, { 591, 10, -3 }, { -9424, 10, -4 }, { -156, 10, -3 }, { -12248, 10, -4 }, { 7841, 10, -4 }, { 17797, 10, -4 }, { -13963, 10, -4 }, { 3365, 10, -4 }, { -13198, 10, -4 }, { 17588, 10, -4 }, { 17202, 10, -4 }, { 12742, 10, -4 }, { 8301, 10, -4 }, { -11915, 10, -4 }, { -5723, 10, -4 }, { -14922, 10, -4 }, { 5547, 10, -4 }, { 13254, 10, -4 }, { 6083, 10, -4 }, { 11092, 10, -4 }, { 6782, 10, -4 }, { -1522, 10, -3 }, { -20879, 10, -4 }, { -7125, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0363718E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 259713, 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 { 45736, 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 18342182180714610096", "10864689 126 17041487111618804877", "11186622 174 18336255787033833639", "11578080 2 12822470991353343171", "12422481 6 18334852801258684092", "12467345 10 18412262835091103232", "12717326 135 16010972218656767469", "12925494 130 18339360743763110145", "13075007 39 17823150079759375426", "13402501 40 18335981987052735598", "14020679 6 17822013167788806466", "14251764 38 18411143502637759305", "15256400 18 18411418418745851444", "15420108 30 18200867495720324046", "15475509 84 17756132402875123114", "16760501 71 18411139160130579635", "20429552 37 18408885122427442902", "20721686 56 18408319986894934611", "21585483 110 18410845543080532037", "338550 245 18335704983248152844", "373842 8 18409732871963117881", "4144715 1 18262249832643438275", "5104073 3 18337406976330484483", "9995097 60 18408318887124850517" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1478, 10, -2 }, { 42, 10, -1 }, { 113, 10, -2 }, { 121, 10, -1 }, { 68, 10, -2 }, { 1, 10, -2 }, { 134, 10, -2 }, { -436, 10, -2 }, { -315, 10, -2 }, { 41, 10, -2 }, { 6, 10, -2 }, { 4, 10, -2 }, { 27, 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 { 90248, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2844, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 28, 53, 19, 50, 5, 74, 78, 9, 77, 46, 68, 58, 59, 39, 92, 90, 2, 93, 24, 80, 79, 23, 57, 37, 56, 18, 75, 70, 69, 11, 91, 87, 60, 3, 13, 30, 42, 51, 15, 55, 20, 88, 61, 86, 35, 32, 54, 67, 29, 72, 12, 40, 27, 64, 81, 47, 76, 44, 10, 63, 14, 66, 26, 6, 89, 7, 65, 83, 31, 48, 41, 43, 71, 38, 85, 4, 52, 62, 22, 16, 49, 33, 34, 21, 36, 8, 45, 84, 73, 17, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "11 0.14", "12 0.06", "13 -0.29", "14 -0.15", "15 -0.29", "16 0.28", "17 0.66", "18 -0.15", "19 -0.29", "2 -0.68", "20 0.28", "21 -0.29", "22 -0.15", "23 -0.29", "24 -0.15", "3 -0.65", "32 0.15", "39 0.4", "4 -0.57", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "46 0.15", "47 0.15", "5 0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.5", "6 0.42", "9 -0.29" } }, { 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 { 13, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 3 4 17 anion", "4 10 11 12 13 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }