PC-Compounds ::= { { id { id cid 56492454 }, 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 }, element { s, s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 13, 14, 23, 25, 17, 29, 32, 31, 33, 11, 12, 15, 17, 23, 45, 23, 24, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 16, 17, 42, 18, 19, 20, 43, 21, 44, 22, 46, 22, 47, 48, 25, 26, 49, 27, 28, 29, 50, 30, 51, 31, 31, 52, 53, 54, 55, 56, 57, 58 }, order { double, double, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 8, top 16, bottom 17, below 42, 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, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -51668, 10, -4 }, { 10489, 10, -4 }, { -55435, 10, -4 }, { -55534, 10, -4 }, { -9038, 10, -4 }, { 52707, 10, -4 }, { 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10, -4 } }, y { { 32494, 10, -4 }, { 289, 10, -4 }, { 3489, 10, -3 }, { 41696, 10, -4 }, { -5382, 10, -4 }, { 11304, 10, -4 }, { 2531, 10, -4 }, { 5678, 10, -4 }, { -3202, 10, -4 }, { -1465, 10, -4 }, { 18029, 10, -4 }, { 5429, 10, -4 }, { 30397, 10, -4 }, { 16246, 10, -4 }, { -5991, 10, -4 }, { -19067, 10, -4 }, { -4918, 10, -4 }, { -19814, 10, -4 }, { -30363, 10, -4 }, { -31855, 10, -4 }, { -42402, 10, -4 }, { -4315, 10, -3 }, { -163, 10, -3 }, { 304, 10, -4 }, { 1455, 10, -4 }, { 885, 10, -4 }, { 5857, 10, -4 }, { -3516, 10, -4 }, { 6428, 10, -4 }, { -2943, 10, -4 }, { 2028, 10, -4 }, { 1922, 10, -4 }, { -2162, 10, -4 }, { 19177, 10, -4 }, { 18119, 10, -4 }, { -3992, 10, -4 }, { 6676, 10, -4 }, { 39448, 10, -4 }, { 29712, 10, -4 }, { 15003, 10, -4 }, { 15943, 10, -4 }, { -5761, 10, -4 }, { -11298, 10, -4 }, { -29916, 10, -4 }, { -2969, 10, -4 }, { -32456, 10, -4 }, { -51199, 10, -4 }, { -5253, 10, -3 }, { 3001, 10, -4 }, { 9384, 10, -4 }, { -7617, 10, -4 }, { -6568, 10, -4 }, { 7309, 10, -4 }, { -5704, 10, -4 }, { -2799, 10, -4 }, { -1022, 10, -4 }, { 3929, 10, -4 }, { -12829, 10, -4 } }, z { { 3312, 10, -4 }, { -34167, 10, -4 }, { -10481, 10, -4 }, { 13823, 10, -4 }, { 7977, 10, -4 }, { 24336, 10, -4 }, { 12176, 10, -4 }, { 1662, 10, -4 }, { -15362, 10, -4 }, { -8886, 10, -4 }, { -3662, 10, -4 }, { -21, 10, -3 }, { 4027, 10, -4 }, { 79, 10, -2 }, { -4817, 10, -4 }, { 829, 10, -4 }, { -3091, 10, -4 }, { 1418, 10, -3 }, { -7319, 10, -4 }, { 19384, 10, -4 }, { -2116, 10, -4 }, { 11236, 10, -4 }, { -17748, 10, -4 }, { -1546, 10, -3 }, { -29183, 10, -4 }, { -8336, 10, -4 }, { 4692, 10, -4 }, { -14439, 10, -4 }, { 11617, 10, -4 }, { -7514, 10, -4 }, { 5515, 10, -4 }, { 34905, 10, -4 }, { 5221, 10, -4 }, { -14332, 10, -4 }, { -2717, 10, -4 }, { 283, 10, -3 }, { -10852, 10, -4 }, { -169, 10, -4 }, { 14592, 10, -4 }, { 18614, 10, -4 }, { 6241, 10, -4 }, { -15507, 10, -4 }, { 20891, 10, -4 }, { -1773, 10, -3 }, { -23842, 10, -4 }, { 29795, 10, -4 }, { -8457, 10, -4 }, { 15291, 10, -4 }, { -36485, 10, -4 }, { 9581, 10, -4 }, { -24506, 10, -4 }, { -12862, 10, -4 }, { 44405, 10, -4 }, { 34773, 10, -4 }, { 34087, 10, -4 }, { 11994, 10, -4 }, { -3629, 10, -4 }, { 2858, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035E01A600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1023712, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55845, 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 { "10074138 170 18408046208742068505", "10319926 262 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"19246450 95 17096642098450685717", "19304671 126 17269198251076975005", "21033648 29 18131075909252742604", "21133410 221 17988060275459878929", "21304303 282 18335691703900026415", "21424621 283 18055363444455127665", "21814621 53 18272940388769343866", "22122407 14 16128384743979991929", "23522609 53 17386878091406845604", "23559900 14 18127152812846407998", "23929065 36 18341608253083314207", "312425 54 18334294232794578734", "314194 84 15791726421707383326", "3383291 50 18411990161530783059", "397830 11 18058733645141235270", "4073 2 18411985750167158670", "4366758 6 18189325798231454605", "44880168 125 17677889037997208654", "4938544 92 18410576179990535517", "5028188 123 18260558827600596550", "5080951 261 18260539052800960911", "5104073 3 17968108576163686396", "5364581 5 18199748222626239505", "58260988 114 16371306527391111419", "6009941 240 18341330016300915896", "6058803 2 17461471245147156357", "6691757 9 18334576811683197917", "9555976 147 18408609157972946384", "9896288 288 18409171030148922755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64253, 10, -2 }, { 2047, 10, -2 }, { 431, 10, -2 }, { 267, 10, -2 }, { 3192, 10, -2 }, { 108, 10, -2 }, { 27, 10, -2 }, { -39, 10, -1 }, { -102, 10, -1 }, { -1587, 10, -2 }, { -167, 10, -2 }, { 403, 10, -2 }, { -2, 10, -2 }, { 86, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1356718, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 82, 98, 114, 169, 156, 103, 105, 87, 122, 107, 165, 52, 139, 57, 13, 164, 79, 102, 142, 160, 135, 173, 97, 100, 88, 85, 144, 104, 26, 132, 168, 112, 44, 67, 95, 41, 30, 154, 94, 31, 49, 150, 158, 137, 77, 159, 110, 167, 153, 133, 69, 127, 131, 47, 175, 23, 61, 11, 170, 91, 166, 151, 149, 120, 4, 80, 130, 86, 78, 84, 161, 134, 138, 116, 39, 140, 96, 163, 119, 118, 70, 46, 7, 73, 71, 143, 141, 81, 136, 128, 129, 59, 89, 22, 115, 74, 51, 109, 66, 42, 152, 25, 33, 111, 48, 2, 9, 146, 145, 58, 174, 106, 3, 162, 60, 101, 99, 148, 38, 72, 43, 123, 12, 64, 56, 19, 155, 126, 92, 113, 76, 54, 37, 15, 5, 17, 35, 65, 172, 32, 50, 125, 55, 147, 62, 34, 108, 124, 75, 6, 90, 171, 157, 27, 45, 83, 18, 40, 53, 121, 8, 36, 16, 29, 14, 20, 24, 10, 117, 21, 68, 28, 63 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 1.09", "10 -0.57", "11 0.27", "12 0.27", "13 0.11", "14 0.11", "15 0.47", "16 -0.14", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.44", "24 0.17", "25 -0.11", "26 0.05", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.65", "30 -0.15", "31 0.08", "32 0.28", "33 0.28", "4 -0.65", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "6 -0.36", "7 -0.36", "8 -0.81", "9 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "5 2 10 23 24 25 rings", "6 1 8 11 12 13 14 rings", "6 16 18 19 20 21 22 rings", "6 26 27 28 29 30 31 rings" } } }, count { heavy-atom 33, 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 5 } } }