PC-Compounds ::= { { id { id cid 60184266 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37 }, aid2 { 18, 21, 67, 20, 33, 34, 35, 36, 32, 37, 11, 12, 18, 13, 16, 20, 15, 19, 25, 11, 12, 13, 14, 38, 39, 40, 41, 42, 43, 15, 17, 16, 21, 44, 19, 24, 22, 28, 23, 45, 46, 26, 27, 47, 29, 30, 48, 31, 49, 50, 51, 52, 33, 53, 54, 34, 55, 56, 32, 57, 35, 58, 59, 36, 60, 61, 32, 62, 63, 64, 65, 66, 68, 69, 70, 71, 72, 73, 74 }, order { 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 8, top 21, bottom 15, below 44, parity counterclockwise, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -31405, 10, -4 }, { 21754, 10, -4 }, { 28648, 10, -4 }, { -61782, 10, -4 }, { 52924, 10, -4 }, { -22036, 10, -4 }, { -18578, 10, -4 }, { 23127, 10, -4 }, { 14259, 10, -4 }, { -1168, 10, -4 }, { -14994, 10, -4 }, { -529, 10, -3 }, { 10311, 10, -4 }, { 1571, 10, -4 }, { 14456, 10, -4 }, { 26702, 10, -4 }, { -6855, 10, -4 }, { -30294, 10, -4 }, { 1415, 10, -4 }, { 3137, 10, -3 }, { 32479, 10, -4 }, { -42068, 10, -4 }, { 44222, 10, -4 }, { -20531, 10, -4 }, { 25808, 10, -4 }, { -5485, 10, -3 }, { -43223, 10, -4 }, { -3389, 10, -4 }, { 55026, 10, -4 }, { 42178, 10, -4 }, { -25449, 10, -4 }, { -16994, 10, -4 }, { -60125, 10, -4 }, { -49392, 10, -4 }, { 53458, 10, -4 }, { 41588, 10, -4 }, { -12873, 10, -4 }, { -21025, 10, -4 }, { -15044, 10, -4 }, { -636, 10, -4 }, { -5038, 10, -4 }, { 9255, 10, -4 }, { 10319, 10, -4 }, { 34094, 10, -4 }, { 39202, 10, -4 }, { 38027, 10, -4 }, { -40702, 10, -4 }, { 48099, 10, -4 }, { -27358, 10, -4 }, { 24636, 10, -4 }, { 34869, 10, -4 }, { 26509, 10, -4 }, { -625, 10, -2 }, { -53375, 10, -4 }, { -33517, 10, -4 }, { -49759, 10, -4 }, { 3589, 10, -4 }, { 55183, 10, -4 }, { 64769, 10, -4 }, { 50729, 10, -4 }, { 33158, 10, -4 }, { -36012, 10, -4 }, { -69986, 10, -4 }, { -53816, 10, -4 }, { -42609, 10, -4 }, { -51392, 10, -4 }, { 25613, 10, -4 }, { 44743, 10, -4 }, { 62224, 10, -4 }, { 41625, 10, -4 }, { 32412, 10, -4 }, { -18573, 10, -4 }, { -861, 10, -3 }, { -5168, 10, -4 } }, y { { 22647, 10, -4 }, { -1373, 10, -3 }, { 29408, 10, -4 }, { 37802, 10, -4 }, { 31296, 10, -4 }, { -57851, 10, -4 }, { 13539, 10, -4 }, { 722, 10, -3 }, { -283, 10, -2 }, { 4729, 10, -4 }, { 8076, 10, -4 }, { 12672, 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}, { 45344, 10, -4 }, { 49894, 10, -4 }, { -16489, 10, -4 }, { 41821, 10, -4 }, { 42092, 10, -4 }, { 20491, 10, -4 }, { 2869, 10, -3 }, { -77516, 10, -4 }, { -71177, 10, -4 }, { -66987, 10, -4 } }, z { { -15978, 10, -4 }, { 31799, 10, -4 }, { 5094, 10, -4 }, { -386, 10, -4 }, { -22626, 10, -4 }, { -11502, 10, -4 }, { 748, 10, -4 }, { 9469, 10, -4 }, { 2612, 10, -4 }, { 765, 10, -3 }, { 13686, 10, -4 }, { -4991, 10, -4 }, { 1582, 10, -3 }, { 4799, 10, -4 }, { 5805, 10, -4 }, { 9359, 10, -4 }, { 545, 10, -4 }, { -458, 10, -3 }, { -648, 10, -4 }, { 4518, 10, -4 }, { 22838, 10, -4 }, { 4692, 10, -4 }, { -1951, 10, -4 }, { -2587, 10, -4 }, { 2064, 10, -4 }, { -3272, 10, -4 }, { 13229, 10, -4 }, { -4638, 10, -4 }, { 336, 10, -4 }, { -16828, 10, -4 }, { -6596, 10, -4 }, { -7575, 10, -4 }, { -9952, 10, -4 }, { 5561, 10, -4 }, { -9041, 10, -4 }, { -25159, 10, -4 }, { -12313, 10, -4 }, { 16944, 10, -4 }, { 21557, 10, -4 }, { -6262, 10, -4 }, { -1449, 10, -3 }, { 16321, 10, -4 }, { 26143, 10, -4 }, { 1556, 10, -4 }, { 26969, 10, -4 }, { 21938, 10, -4 }, { 11334, 10, -4 }, { 3056, 10, -4 }, { -1972, 10, -4 }, { -6157, 10, -4 }, { 207, 10, -4 }, { 11607, 10, -4 }, { 3734, 10, -4 }, { -10759, 10, -4 }, { 17323, 10, -4 }, { 21743, 10, -4 }, { -5247, 10, -4 }, { 10754, 10, -4 }, { -1686, 10, -4 }, { -20303, 10, -4 }, { -18611, 10, -4 }, { -8966, 10, -4 }, { -14252, 10, -4 }, { -18165, 10, -4 }, { -2194, 10, -4 }, { 12422, 10, -4 }, { 40286, 10, -4 }, { -6826, 10, -4 }, { -8051, 10, -4 }, { -35809, 10, -4 }, { -23187, 10, -4 }, { -15557, 10, -4 }, { -252, 10, -3 }, { -19896, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039656CA00000001" }, { 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 { 1043158, 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 { 71237, 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 { "10190206 1 18192990645625890724", "10483366 6 18123484782807656982", "10673678 19 18338805490074584797", "10985338 1 17752739391812332619", "10985338 15 18054545515008815781", "11115154 58 17545033166791316615", "11297750 10 17481706773056290264", "11445158 3 17972025951436265038", "12788726 201 18192985152573929779", "13540713 5 18116133628246913650", "13583140 156 16734934641426591211", "14114211 80 18339939146497470997", "14294032 229 18265906928159234761", "14790565 3 18411702058712880041", "15081414 286 16826992777102063627", "15198563 99 17908146830086570639", "15274700 147 17391370867485242741", "15392192 104 18340225003527364609", "15420108 30 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uintvec, release "2012.05.21" }, value ivec { 1, 38, 7, 46, 9, 49, 15, 34, 41, 27, 48, 23, 21, 33, 29, 31, 11, 17, 42, 28, 26, 32, 4, 43, 12, 22, 10, 19, 2, 35, 44, 37, 47, 36, 40, 14, 3, 25, 39, 51, 18, 30, 5, 8, 16, 50, 24, 20, 13, 6, 45 } } } } }, 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 { "36", "1 -0.57", "10 0.16", "11 0.22", "12 0.22", "13 0.3", "14 -0.16", "15 -0.33", "16 0.48", "18 0.57", "19 -0.15", "2 -0.68", "20 0.57", "21 0.28", "22 0.06", "23 0.06", "24 -0.15", "25 0.26", "28 -0.15", "3 -0.57", "31 -0.15", "32 0.08", "33 0.28", "34 0.28", "35 0.28", "36 0.28", "37 0.28", "4 -0.56", "49 0.15", "5 -0.56", "57 0.15", "6 -0.36", "62 0.15", "67 0.4", "7 -0.51", "8 -0.66", "9 0.05" } }, { 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 { 96, 10, -1 } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 cation", "4 7 10 11 12 rings", "5 9 14 15 17 19 rings", "6 17 19 24 28 31 32 rings", "6 4 22 26 27 33 34 rings", "6 5 23 29 30 35 36 rings", "6 8 10 13 14 15 16 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }