PC-Compounds ::= { { id { id cid 156529 }, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 10, 28, 29, 9, 30, 31, 11, 32, 33, 12, 34, 13, 35, 36, 14, 37, 38, 39, 40, 15, 41, 42, 16, 43, 17, 44, 20, 45, 46, 19, 21, 47, 48, 22, 49, 50, 21, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 7, bottom 4, below 25, parity counterclockwise, type tetrahedral }, planar { left 10, ltop 7, lbottom 34, right 12, rtop 14, rbottom 37, parity any, type planar }, planar { left 15, ltop 14, lbottom 43, right 16, rtop 17, rbottom 44, parity any, type planar }, planar { left 20, ltop 17, lbottom 51, right 21, rtop 18, rbottom 52, 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 { { 62085, 10, -4 }, { -27667, 10, -4 }, { -43356, 10, -4 }, { 52351, 10, -4 }, { 53135, 10, -4 }, { 42029, 10, -4 }, { 43486, 10, -4 }, { 28563, 10, -4 }, { 17851, 10, -4 }, { 34171, 10, -4 }, { 4604, 10, -4 }, { 20802, 10, -4 }, { -5976, 10, -4 }, { 11503, 10, -4 }, { 2732, 10, -4 }, { -10643, 10, -4 }, { -19434, 10, -4 }, { -49153, 10, -4 }, { -57932, 10, -4 }, { -2761, 10, -3 }, { -41016, 10, -4 }, { -50198, 10, -4 }, { -40327, 10, -4 }, { 55695, 10, -4 }, { 57398, 10, -4 }, { 45598, 10, -4 }, { 40735, 10, -4 }, { 49464, 10, -4 }, { 37815, 10, -4 }, { 25146, 10, -4 }, { 2993, 10, -3 }, { 16356, 10, -4 }, { 21284, 10, -4 }, { 38748, 10, -4 }, { 6077, 10, -4 }, { 1009, 10, -4 }, { 16228, 10, -4 }, { -15375, 10, -4 }, { -2831, 10, -4 }, { -7918, 10, -4 }, { 17096, 10, -4 }, { 5475, 10, -4 }, { 7691, 10, -4 }, { -15603, 10, -4 }, { -2589, 10, -3 }, { -13476, 10, -4 }, { -42741, 10, -4 }, { -55667, 10, -4 }, { -64972, 10, -4 }, { -63995, 10, -4 }, { -22165, 10, -4 }, { -46506, 10, -4 }, { -57101, 10, -4 }, { -44928, 10, -4 }, { -21329, 10, -4 } }, y { { 6251, 10, -4 }, { 6695, 10, -4 }, { 23045, 10, -4 }, { 8365, 10, -4 }, { -4596, 10, -4 }, { 18387, 10, -4 }, { -7695, 10, -4 }, { 15525, 10, -4 }, { 25668, 10, -4 }, { -19104, 10, -4 }, { 22879, 10, -4 }, { -18006, 10, -4 }, { 33143, 10, -4 }, { -29421, 10, -4 }, { -26507, 10, -4 }, { -25677, 10, -4 }, { -22865, 10, -4 }, { 2098, 10, -4 }, { 1428, 10, -4 }, { -10458, 10, -4 }, { -10333, 10, -4 }, { -8, 10, -4 }, { 11184, 10, -4 }, { 8718, 10, -4 }, { -13309, 10, -4 }, { 28163, 10, -4 }, { 19611, 10, -4 }, { -1075, 10, -3 }, { 975, 10, -4 }, { 5431, 10, -4 }, { 15741, 10, -4 }, { 25313, 10, -4 }, { 35788, 10, -4 }, { -28721, 10, -4 }, { 23031, 10, -4 }, { 12866, 10, -4 }, { -8422, 10, -4 }, { 30933, 10, -4 }, { 43237, 10, -4 }, { 33034, 10, -4 }, { -38632, 10, -4 }, { -31331, 10, -4 }, { -25091, 10, -4 }, { -27243, 10, -4 }, { -31575, 10, -4 }, { -21602, 10, -4 }, { 10985, 10, -4 }, { 3408, 10, -4 }, { -6943, 10, -4 }, { 10566, 10, -4 }, { -1111, 10, -4 }, { -19637, 10, -4 }, { -31, 10, -4 }, { -9615, 10, -4 }, { 14058, 10, -4 } }, z { { 4323, 10, -4 }, { 18015, 10, -4 }, { 16267, 10, -4 }, { -5983, 10, -4 }, { 1548, 10, -4 }, { -2476, 10, -4 }, { 12593, 10, -4 }, { -9264, 10, -4 }, { -5237, 10, -4 }, { 9648, 10, -4 }, { -12332, 10, -4 }, { 9578, 10, -4 }, { -8606, 10, -4 }, { 6661, 10, -4 }, { -5165, 10, -4 }, { -4506, 10, -4 }, { -16341, 10, -4 }, { -11673, 10, -4 }, { 885, 10, -4 }, { -14264, 10, -4 }, { -1381, 10, -3 }, { 13985, 10, -4 }, { 16154, 10, -4 }, { -16252, 10, -4 }, { -3236, 10, -4 }, { -5978, 10, -4 }, { 833, 10, -3 }, { 21287, 10, -4 }, { 16051, 10, -4 }, { -6817, 10, -4 }, { -20152, 10, -4 }, { 5622, 10, -4 }, { -7704, 10, -4 }, { 7456, 10, -4 }, { -23193, 10, -4 }, { -9684, 10, -4 }, { 11932, 10, -4 }, { -13761, 10, -4 }, { -1144, 10, -3 }, { 2168, 10, -4 }, { 4632, 10, -4 }, { 15621, 10, -4 }, { -14742, 10, -4 }, { 5049, 10, -4 }, { -17994, 10, -4 }, { -2546, 10, -3 }, { -11301, 10, -4 }, { -20402, 10, -4 }, { 11, 10, -4 }, { 1292, 10, -4 }, { -13126, 10, -4 }, { -15031, 10, -4 }, { 22496, 10, -4 }, { 14241, 10, -4 }, { 19371, 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 "000263710000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 104705, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 17775279465374081267", "13947920 75 18059864986760884524", "14394314 77 18412261753023789889", "14464042 87 18342450461077040070", "14765038 42 18338524148415823428", "14784336 7 17983844864474896549", "14840074 17 18408889520537406901", "15001296 14 18338231682026822145", "16067690 210 16702300131223755496", "16112460 7 18338800143072559260", "16760501 71 18334011726783312431", "20765182 5 18343579650781183865", "21585483 110 18189032258148284173", "21623969 137 17821731645646095328", "338550 245 18259980466471099724", "3459 110 17677059056804775067", "3680242 22 18187630411199090706", "445580 204 18130784586227349234", "445580 8 18411424981645348598", "581034 39 17632572721670853647" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 14, 10, 0 }, { 387, 10, -2 }, { 173, 10, -2 }, { 78, 10, -2 }, { 35, 10, -2 }, { 32, 10, -2 }, { 313, 10, -2 }, { 304, 10, -2 }, { 107, 10, -2 }, { -66, 10, -2 }, { -213, 10, -2 }, { 6, 10, -2 }, { -287, 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 { 869896, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2786, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 10, 201, 111, 8, 88, 114, 60, 167, 159, 191, 34, 174, 112, 210, 103, 140, 62, 43, 106, 87, 124, 168, 128, 38, 172, 32, 22, 177, 99, 98, 204, 118, 14, 73, 29, 17, 4, 180, 134, 56, 175, 53, 188, 197, 161, 170, 130, 50, 37, 55, 41, 160, 78, 133, 31, 7, 184, 94, 185, 40, 173, 76, 151, 97, 12, 182, 70, 179, 186, 61, 109, 21, 28, 72, 51, 150, 138, 115, 100, 183, 116, 39, 25, 42, 44, 152, 146, 120, 47, 117, 96, 189, 203, 33, 113, 194, 154, 187, 69, 36, 156, 67, 64, 141, 92, 48, 157, 202, 90, 63, 169, 143, 45, 27, 65, 83, 121, 2, 52, 123, 135, 66, 127, 164, 85, 19, 181, 205, 158, 81, 144, 84, 74, 13, 15, 110, 145, 11, 166, 149, 190, 131, 77, 71, 79, 18, 91, 211, 162, 206, 198, 75, 59, 136, 102, 101, 132, 142, 104, 35, 105, 107, 89, 24, 207, 193, 129, 192, 139, 178, 165, 95, 26, 86, 163, 9, 93, 125, 6, 46, 20, 80, 108, 126, 68, 147, 119, 3, 171, 155, 200, 196, 16, 209, 1, 122, 58, 176, 54, 199, 153, 5, 30, 82, 137, 49, 195, 148, 57, 23, 208 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "12 -0.29", "14 0.28", "15 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "34 0.15", "37 0.15", "4 -0.05", "43 0.15", "44 0.15", "5 -0.05", "51 0.15", "52 0.15", "55 0.5", "6 0.09", "7 0.23" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 6 8 9 11 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 0, covalent-unit 1, tautomers 1 } } }