PC-Compounds ::= { { id { id cid 44357322 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 9, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 31, 33 }, aid2 { 6, 8, 9, 10, 7, 8, 11, 12, 21, 22, 19, 48, 20, 49, 23, 29, 54, 57, 21, 28, 30, 24, 27, 47, 30, 31, 28, 33, 32, 33, 32, 55, 56, 20, 21, 34, 22, 35, 36, 23, 37, 38, 39, 25, 29, 40, 26, 41, 42, 27, 43, 44, 45, 46, 31, 50, 51, 52, 32, 53 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 20, bottom 21, below 34, parity any, type tetrahedral }, tetrahedral { center 20, above 5, top 22, bottom 19, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 13, bottom 19, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 23, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 14, top 25, bottom 29, below 40, 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 }, conformers { { x { { 38535, 10, -4 }, { 16549, 10, -4 }, { 13794, 10, -4 }, { 18502, 10, -4 }, { 15404, 10, -4 }, { 38205, 10, -4 }, { 2444, 10, -4 }, { 23732, 10, -4 }, { 38075, 10, -4 }, { 49735, 10, -4 }, { 25351, 10, -4 }, { 15403, 10, -4 }, { -8828, 10, -4 }, { -3182, 10, -3 }, { -31101, 10, -4 }, { -4983, 10, -4 }, { -26014, 10, -4 }, { -47295, 10, -4 }, { 11755, 10, -4 }, { 21791, 10, -4 }, { 5376, 10, -4 }, { 25693, 10, -4 }, { 30936, 10, -4 }, { -21152, 10, -4 }, { -24093, 10, -4 }, { -39297, 10, -4 }, { -43932, 10, -4 }, { -1278, 10, -3 }, { -7395, 10, -4 }, { -20183, 10, -4 }, { -26621, 10, -4 }, { -33261, 10, -4 }, { -12524, 10, -4 }, { 4404, 10, -4 }, { 30523, 10, -4 }, { 4689, 10, -4 }, { 32957, 10, -4 }, { 22571, 10, -4 }, { 37801, 10, -4 }, { -22144, 10, -4 }, { -20153, 10, -4 }, { -19783, 10, -4 }, { -42384, 10, -4 }, { -43494, 10, -4 }, { -51492, 10, -4 }, { -48274, 10, -4 }, { -29831, 10, -4 }, { 11785, 10, -4 }, { 12661, 10, -4 }, { -566, 10, -3 }, { -6316, 10, -4 }, { -19871, 10, -4 }, { -7038, 10, -4 }, { 30379, 10, -4 }, { -5273, 10, -3 }, { -51887, 10, -4 }, { 33935, 10, -4 } }, y { { 15968, 10, -4 }, { 26625, 10, -4 }, { -12326, 10, -4 }, { -4216, 10, -3 }, { -31696, 10, -4 }, { 1675, 10, -4 }, { 3294, 10, -3 }, { 21866, 10, -4 }, { 12069, 10, -4 }, { 25156, 10, -4 }, { 39415, 10, -4 }, { 15873, 10, -4 }, { -21344, 10, -4 }, { 215, 10, -2 }, { -22301, 10, -4 }, { -11263, 10, -4 }, { -693, 10, -3 }, { -12242, 10, -4 }, { -36193, 10, -4 }, { -32087, 10, -4 }, { -22959, 10, -4 }, { -18061, 10, -4 }, { -8947, 10, -4 }, { 30234, 10, -4 }, { 30886, 10, -4 }, { 30273, 10, -4 }, { 26018, 10, -4 }, { -16075, 10, -4 }, { 24627, 10, -4 }, { -24939, 10, -4 }, { -16758, 10, -4 }, { -11942, 10, -4 }, { -6903, 10, -4 }, { -43432, 10, -4 }, { -38651, 10, -4 }, { -21975, 10, -4 }, { -18698, 10, -4 }, { -4991, 10, -4 }, { -14331, 10, -4 }, { 40256, 10, -4 }, { 40002, 10, -4 }, { 22312, 10, -4 }, { 23072, 10, -4 }, { 40036, 10, -4 }, { 18118, 10, -4 }, { 34519, 10, -4 }, { 11953, 10, -4 }, { -44228, 10, -4 }, { -4077, 10, -3 }, { 24336, 10, -4 }, { 14452, 10, -4 }, { -29419, 10, -4 }, { -2804, 10, -4 }, { 7257, 10, -4 }, { -15949, 10, -4 }, { -8656, 10, -4 }, { 37898, 10, -4 } }, z { { -8791, 10, -4 }, { 7603, 10, -4 }, { 946, 10, -3 }, { 20996, 10, -4 }, { -1336, 10, -3 }, { -1221, 10, -4 }, { 2801, 10, -4 }, { -6075, 10, -4 }, { -24483, 10, -4 }, { -4869, 10, -4 }, { 12155, 10, -4 }, { 18017, 10, -4 }, { 9393, 10, -4 }, { -4874, 10, -4 }, { 9284, 10, -4 }, { -12369, 10, -4 }, { -2397, 10, -3 }, { -14405, 10, -4 }, { 994, 10, -3 }, { -66, 10, -3 }, { 14351, 10, -4 }, { 3805, 10, -4 }, { -7144, 10, -4 }, { 46, 10, -4 }, { 1496, 10, -3 }, { 15807, 10, -4 }, { 194, 10, -3 }, { -2572, 10, -4 }, { -3108, 10, -4 }, { 16158, 10, -4 }, { -2443, 10, -4 }, { -13679, 10, -4 }, { -22694, 10, -4 }, { 6263, 10, -4 }, { -1331, 10, -4 }, { 25249, 10, -4 }, { 12012, 10, -4 }, { -12979, 10, -4 }, { -1375, 10, -3 }, { -4326, 10, -4 }, { 19566, 10, -4 }, { 20285, 10, -4 }, { 23462, 10, -4 }, { 18457, 10, -4 }, { 237, 10, -3 }, { -3443, 10, -4 }, { -1892, 10, -4 }, { 27718, 10, -4 }, { -15525, 10, -4 }, { -13916, 10, -4 }, { 794, 10, -4 }, { 25995, 10, -4 }, { -31107, 10, -4 }, { -28184, 10, -4 }, { -6728, 10, -4 }, { -22667, 10, -4 }, { 16655, 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 "02A4D6CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 263563, 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 { 96695, 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 { "10165383 225 17899713537236636570", "10675989 125 18196350728029386653", "10721379 63 16472831140158684647", "1100329 8 18193562173077141160", "12156800 1 17395916110956355725", "12788726 201 18053661661783833784", "13122387 1 17762897662917102673", "13583140 156 17246399885905568661", "13947930 73 17098642075409199370", "14251757 5 17614009907493583908", "14725015 67 18121492711648922784", "15664445 248 16548567738678578879", "17980427 23 18194378032386074850", "19319366 153 18263937557042486832", "19930381 70 17907012138376696443", "20764821 26 18409731755298196384", "3027735 51 18340488988336708249", "35225 105 17616825327132728783", "3524813 1 17681549565207952382", "392239 28 17904215728557501985", "463206 1 18267591212938956144", "469060 322 16154005637287769731", "6287921 2 16837136313403350389", "70251023 43 18130781300071316607" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59824, 10, -2 }, { 771, 10, -2 }, { 612, 10, -2 }, { 201, 10, -2 }, { 186, 10, -2 }, { 122, 10, -2 }, { 47, 10, -2 }, { 398, 10, -2 }, { 131, 10, -2 }, { -17, 10, -1 }, { -238, 10, -2 }, { 32, 10, -2 }, { -7, 10, -1 }, { -239, 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 { 1238524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3447, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 110, 97, 155, 122, 86, 7, 117, 6, 54, 41, 74, 92, 34, 60, 91, 42, 44, 48, 135, 82, 131, 61, 43, 144, 56, 106, 128, 49, 47, 21, 71, 125, 5, 72, 87, 119, 2, 76, 65, 154, 64, 30, 113, 14, 93, 104, 27, 32, 95, 137, 107, 145, 103, 63, 45, 121, 150, 68, 151, 24, 37, 31, 139, 148, 90, 36, 33, 80, 156, 123, 108, 29, 25, 142, 83, 3, 58, 20, 88, 11, 10, 147, 8, 62, 85, 84, 89, 81, 157, 13, 153, 28, 130, 46, 50, 79, 19, 149, 143, 55, 17, 124, 129, 53, 73, 138, 102, 52, 127, 39, 12, 38, 141, 15, 9, 40, 18, 96, 78, 94, 35, 99, 158, 4, 152, 26, 101, 70, 120, 126, 116, 146, 22, 134, 133, 57, 115, 136, 100, 51, 77, 66, 109, 140, 118, 75, 132, 114, 23, 112, 67, 105, 59, 111, 16, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 1.51", "10 -0.7", "11 -0.77", "12 -0.7", "13 0.05", "14 -0.9", "15 -0.57", "16 -0.57", "17 -0.62", "18 -0.9", "19 0.28", "2 1.51", "20 0.28", "21 0.54", "22 0.28", "23 0.28", "24 0.27", "27 0.27", "28 0.11", "29 0.28", "3 -0.56", "30 0.04", "31 0.23", "32 0.41", "33 0.47", "4 -0.68", "47 0.36", "48 0.4", "49 0.4", "5 -0.68", "52 0.15", "53 0.15", "54 0.5", "55 0.4", "56 0.4", "57 0.5", "6 -0.55", "7 -0.55", "8 -0.54", "9 -0.77" } }, { 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 { 11, 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 { "19", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 cation", "1 14 donor", "1 18 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 acceptor", "3 13 15 30 cation", "3 16 17 33 cation", "3 17 18 32 cation", "5 13 15 28 30 31 rings", "5 14 24 25 26 27 rings", "5 3 19 20 21 22 rings", "6 16 17 28 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }