PC-Compounds ::= { { id { id cid 70522707 }, 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, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 13, 10, 15, 11, 16, 14, 45, 12, 17, 18, 18, 21, 17, 27, 24, 27, 24, 61, 62, 11, 12, 30, 13, 31, 32, 14, 33, 34, 35, 19, 36, 37, 20, 38, 39, 21, 40, 22, 41, 42, 23, 43, 44, 24, 25, 46, 47, 26, 48, 49, 28, 50, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 10, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 10, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 11, bottom 14, below 33, parity clockwise, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -2011, 10, -4 }, { -26496, 10, -4 }, { 8807, 10, -4 }, { 11376, 10, -4 }, { -2158, 10, -4 }, { 1346, 10, -4 }, { 20775, 10, -4 }, { 3651, 10, -3 }, { 29412, 10, -4 }, { -12957, 10, -4 }, { -3563, 10, -4 }, { -9676, 10, -4 }, { -1741, 10, -4 }, { 11068, 10, -4 }, { -35387, 10, -4 }, { 7988, 10, -4 }, { 11373, 10, -4 }, { -7742, 10, -4 }, { -49602, 10, -4 }, { 21434, 10, -4 }, { 13338, 10, -4 }, { -59749, 10, -4 }, { 32663, 10, -4 }, { 26492, 10, -4 }, { -74028, 10, -4 }, { 4619, 10, -3 }, { 3308, 10, -3 }, { -84187, 10, -4 }, { 57444, 10, -4 }, { -1152, 10, -3 }, { -765, 10, -3 }, { -18564, 10, -4 }, { -10399, 10, -4 }, { 19924, 10, -4 }, { 1158, 10, -3 }, { -34625, 10, -4 }, { -32838, 10, -4 }, { 5503, 10, -4 }, { 308, 10, -4 }, { -18425, 10, -4 }, { -50248, 10, -4 }, { -51932, 10, -4 }, { 20836, 10, -4 }, { 23724, 10, -4 }, { 1963, 10, -3 }, { -57517, 10, -4 }, { -58872, 10, -4 }, { 30551, 10, -4 }, { 33182, 10, -4 }, { -75039, 10, -4 }, { -76246, 10, -4 }, { 48264, 10, -4 }, { 45946, 10, -4 }, { 41344, 10, -4 }, { -8366, 10, -3 }, { -82444, 10, -4 }, { -94327, 10, -4 }, { 58173, 10, -4 }, { 55836, 10, -4 }, { 6702, 10, -3 }, { 3905, 10, -3 }, { 21954, 10, -4 } }, y { { -3379, 10, -4 }, { -11504, 10, -4 }, { -16746, 10, -4 }, { -21376, 10, -4 }, { 15126, 10, -4 }, { 35291, 10, -4 }, { 7328, 10, -4 }, { 24094, 10, -4 }, { 45281, 10, -4 }, { -7271, 10, -4 }, { -18756, 10, -4 }, { 3232, 10, -4 }, { -17475, 10, -4 }, { -23432, 10, -4 }, { -2932, 10, -4 }, { -20569, 10, -4 }, { 16337, 10, -4 }, { 26758, 10, -4 }, { -8079, 10, -4 }, { -17983, 10, -4 }, { 28908, 10, -4 }, { 796, 10, -4 }, { -25831, 10, -4 }, { 32702, 10, -4 }, { -4199, 10, -4 }, { -22854, 10, -4 }, { 12118, 10, -4 }, { 4807, 10, -4 }, { -30391, 10, -4 }, { -3231, 10, -4 }, { -28637, 10, -4 }, { 7509, 10, -4 }, { -21717, 10, -4 }, { -18542, 10, -4 }, { -34175, 10, -4 }, { 7288, 10, -4 }, { -2865, 10, -4 }, { -31226, 10, -4 }, { -14878, 10, -4 }, { 28426, 10, -4 }, { -18377, 10, -4 }, { -8614, 10, -4 }, { -20648, 10, -4 }, { -7272, 10, -4 }, { -25324, 10, -4 }, { 1016, 10, -4 }, { 11088, 10, -4 }, { -36575, 10, -4 }, { -23289, 10, -4 }, { -14396, 10, -4 }, { -4586, 10, -4 }, { -121, 10, -2 }, { -25643, 10, -4 }, { 5466, 10, -4 }, { 15012, 10, -4 }, { 5182, 10, -4 }, { 1043, 10, -4 }, { -27552, 10, -4 }, { -41205, 10, -4 }, { -28132, 10, -4 }, { 47806, 10, -4 }, { 51725, 10, -4 } }, z { { 22033, 10, -4 }, { 2546, 10, -4 }, { -252, 10, -3 }, { 38854, 10, -4 }, { 62, 10, -2 }, { -2632, 10, -4 }, { 802, 10, -3 }, { -163, 10, -4 }, { -8724, 10, -4 }, { 1079, 10, -4 }, { 4202, 10, -4 }, { 11766, 10, -4 }, { 19266, 10, -4 }, { 24822, 10, -4 }, { -4454, 10, -4 }, { -16177, 10, -4 }, { 4796, 10, -4 }, { 1604, 10, -4 }, { -2681, 10, -4 }, { -22826, 10, -4 }, { -695, 10, -4 }, { -9855, 10, -4 }, { -16081, 10, -4 }, { -3176, 10, -4 }, { -7674, 10, -4 }, { -22544, 10, -4 }, { 5169, 10, -4 }, { -14521, 10, -4 }, { -15638, 10, -4 }, { -8991, 10, -4 }, { 1768, 10, -4 }, { 16543, 10, -4 }, { 24514, 10, -4 }, { 20653, 10, -4 }, { 22801, 10, -4 }, { -588, 10, -4 }, { -1512, 10, -3 }, { -16882, 10, -4 }, { -21492, 10, -4 }, { 1583, 10, -4 }, { -641, 10, -3 }, { 8028, 10, -4 }, { -3344, 10, -3 }, { -22217, 10, -4 }, { 42147, 10, -4 }, { -20591, 10, -4 }, { -6163, 10, -4 }, { -16725, 10, -4 }, { -5426, 10, -4 }, { -11568, 10, -4 }, { 3055, 10, -4 }, { -2206, 10, -3 }, { -33142, 10, -4 }, { 7435, 10, -4 }, { -10596, 10, -4 }, { -25322, 10, -4 }, { -12844, 10, -4 }, { -509, 10, -3 }, { -16186, 10, -4 }, { -20432, 10, -4 }, { -10431, 10, -4 }, { -1098, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434175300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 511155, 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 { 7673, 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 { "10411042 1 17755275912965054459", "10675989 125 18262231243961904545", "107951 10 17680708430280525184", "133893 2 17697922285741399694", "14068700 675 17488469581015237846", "15439362 3 18342175630325182805", "167882 2 18270409415737904132", "20554085 129 17385724703166066342", "21344244 246 18271809089613545287", "23419403 2 17829934058071236675", "23559900 14 18131062754364377279", "3411729 13 18262507196015957997", "376196 1 17977375367811142873", "4066623 53 18335140843224917900", "4280585 95 18270964522728271087", "46194498 28 18341890784600712559", "469060 322 17842579369709578278", "9999458 23 17749654281636334043" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54842, 10, -2 }, { 1263, 10, -2 }, { 474, 10, -2 }, { 244, 10, -2 }, { 3247, 10, -2 }, { 462, 10, -2 }, { -203, 10, -2 }, { -527, 10, -2 }, { 1083, 10, -2 }, { -813, 10, -2 }, { 14, 10, -1 }, { -182, 10, -2 }, { -262, 10, -2 }, { 158, 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 { 1125556, 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 "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 120, 83, 53, 3, 88, 110, 85, 35, 32, 115, 95, 75, 86, 69, 116, 30, 65, 41, 103, 48, 33, 104, 47, 97, 73, 91, 13, 78, 40, 105, 9, 102, 50, 49, 109, 39, 111, 28, 99, 56, 34, 25, 70, 26, 108, 64, 72, 107, 44, 6, 60, 74, 57, 38, 79, 16, 10, 19, 61, 43, 117, 66, 45, 114, 23, 29, 27, 113, 7, 51, 92, 37, 94, 55, 21, 119, 54, 80, 98, 89, 8, 42, 12, 106, 76, 84, 31, 59, 63, 87, 4, 2, 52, 24, 118, 5, 81, 112, 71, 46, 14, 36, 100, 18, 58, 67, 15, 101, 20, 77, 90, 93, 96, 22, 62, 82, 68, 11 } } } } }, 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 -0.56", "10 0.28", "11 0.28", "12 0.54", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.11", "18 0.04", "2 -0.56", "21 0.23", "24 0.41", "27 0.47", "3 -0.56", "4 -0.68", "40 0.15", "45 0.4", "5 0.05", "54 0.15", "6 -0.57", "61 0.4", "62 0.4", "7 -0.57", "8 -0.62", "9 -0.9" } }, { 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 28 hydrophobe", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 9 cation", "1 9 donor", "3 5 6 18 cation", "3 5 7 17 cation", "3 7 8 27 cation", "5 1 10 11 12 13 rings", "5 5 6 17 18 21 rings", "6 7 8 17 21 24 27 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }