PC-Compounds ::= { { id { id cid 51439782 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 29, 30, 31, 32, 32, 32, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 2, 3, 7, 17, 22, 25, 33, 12, 13, 22, 25, 27, 18, 25, 52, 26, 33, 62, 29, 30, 61, 14, 38, 39, 15, 40, 41, 16, 42, 43, 16, 44, 45, 46, 47, 20, 23, 19, 22, 48, 21, 49, 50, 28, 32, 24, 30, 26, 51, 29, 34, 31, 33, 53, 54, 31, 55, 35, 56, 57, 58, 59, 60, 36, 63, 37, 64, 37, 65, 66 }, order { double, double, single, single, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 9, top 22, bottom 19, below 48, 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 }, conformers { { x { { -37906, 10, -4 }, { -49961, 10, -4 }, { -27514, 10, -4 }, { 33181, 10, -4 }, { 42427, 10, -4 }, { 9498, 10, -4 }, { -42216, 10, -4 }, { 35033, 10, -4 }, { 50243, 10, -4 }, { 2664, 10, -4 }, { 852, 10, -3 }, { -30852, 10, -4 }, { -51493, 10, -4 }, { -36252, 10, -4 }, { -5719, 10, -3 }, { -46076, 10, -4 }, { -30585, 10, -4 }, { 48253, 10, -4 }, { 42943, 10, -4 }, { -38153, 10, -4 }, { 30026, 10, -4 }, { 3796, 10, -3 }, { -1698, 10, -3 }, { 28444, 10, -4 }, { 42476, 10, -4 }, { -10942, 10, -4 }, { 25694, 10, -4 }, { -32115, 10, -4 }, { 14859, 10, -4 }, { 17603, 10, -4 }, { -1851, 10, -3 }, { -52739, 10, -4 }, { 11844, 10, -4 }, { 37292, 10, -4 }, { 9661, 10, -4 }, { 32234, 10, -4 }, { 18627, 10, -4 }, { -24916, 10, -4 }, { -24292, 10, -4 }, { -59786, 10, -4 }, { -46129, 10, -4 }, { -27954, 10, -4 }, { -41312, 10, -4 }, { -63359, 10, -4 }, { -63723, 10, -4 }, { -50393, 10, -4 }, { -40745, 10, -4 }, { 57612, 10, -4 }, { 50433, 10, -4 }, { 412, 10, -2 }, { -11496, 10, -4 }, { 56842, 10, -4 }, { 28705, 10, -4 }, { 25777, 10, -4 }, { -37851, 10, -4 }, { 14294, 10, -4 }, { -13936, 10, -4 }, { -5477, 10, -3 }, { -58433, 10, -4 }, { -56805, 10, -4 }, { -1398, 10, -4 }, { 6207, 10, -4 }, { 47931, 10, -4 }, { -932, 10, -4 }, { 39013, 10, -4 }, { 14914, 10, -4 } }, y { { -1626, 10, -4 }, { -6885, 10, -4 }, { 4363, 10, -4 }, { -22319, 10, -4 }, { -11304, 10, -4 }, { -14336, 10, -4 }, { 9304, 10, -4 }, { -1967, 10, -3 }, { -3181, 10, -4 }, { -29937, 10, -4 }, { 13295, 10, -4 }, { 14332, 10, -4 }, { 20272, 10, -4 }, { 21005, 10, -4 }, { 27019, 10, -4 }, { 32178, 10, -4 }, { -14506, 10, -4 }, { -5695, 10, -4 }, { 6459, 10, -4 }, { -21978, 10, -4 }, { 1147, 10, -3 }, { -16883, 10, -4 }, { -17158, 10, -4 }, { 22766, 10, -4 }, { -1143, 10, -3 }, { -2728, 10, -3 }, { -29597, 10, -4 }, { -32103, 10, -4 }, { 23687, 10, -4 }, { 5857, 10, -4 }, { -34752, 10, -4 }, { -19389, 10, -4 }, { -23557, 10, -4 }, { 32324, 10, -4 }, { 3373, 10, -3 }, { 42427, 10, -4 }, { 431, 10, -2 }, { 21462, 10, -4 }, { 6187, 10, -4 }, { 16166, 10, -4 }, { 27528, 10, -4 }, { 25045, 10, -4 }, { 13517, 10, -4 }, { 19844, 10, -4 }, { 35309, 10, -4 }, { 36271, 10, -4 }, { 40364, 10, -4 }, { -9417, 10, -4 }, { 14466, 10, -4 }, { 4008, 10, -4 }, { -11136, 10, -4 }, { 3623, 10, -4 }, { -33348, 10, -4 }, { -3796, 10, -3 }, { -38029, 10, -4 }, { -2661, 10, -4 }, { -42669, 10, -4 }, { -9142, 10, -4 }, { -21842, 10, -4 }, { -25768, 10, -4 }, { 11426, 10, -4 }, { -37465, 10, -4 }, { 31948, 10, -4 }, { 34256, 10, -4 }, { 49824, 10, -4 }, { 51029, 10, -4 } }, z { { 14204, 10, -4 }, { 20228, 10, -4 }, { 22293, 10, -4 }, { -20253, 10, -4 }, { 23486, 10, -4 }, { 16523, 10, -4 }, { 1724, 10, -4 }, { 2886, 10, -4 }, { 3082, 10, -4 }, { 275, 10, -4 }, { -7128, 10, -4 }, { -6547, 10, -4 }, { 5784, 10, -4 }, { -19153, 10, -4 }, { -6651, 10, -4 }, { -1575, 10, -3 }, { 4609, 10, -4 }, { -10968, 10, -4 }, { -1828, 10, -3 }, { -4419, 10, -4 }, { -12312, 10, -4 }, { -10382, 10, -4 }, { 6175, 10, -4 }, { -3803, 10, -4 }, { 11245, 10, -4 }, { -1286, 10, -4 }, { 7327, 10, -4 }, { -11877, 10, -4 }, { -698, 10, -4 }, { -14172, 10, -4 }, { -10313, 10, -4 }, { -6338, 10, -4 }, { 8779, 10, -4 }, { 157, 10, -3 }, { 7546, 10, -4 }, { 9832, 10, -4 }, { 1276, 10, -3 }, { -706, 10, -4 }, { -968, 10, -3 }, { 11636, 10, -4 }, { 12008, 10, -4 }, { -25057, 10, -4 }, { -25377, 10, -4 }, { -12207, 10, -4 }, { -3715, 10, -4 }, { -24951, 10, -4 }, { -10763, 10, -4 }, { -15232, 10, -4 }, { -18116, 10, -4 }, { -28835, 10, -4 }, { 13247, 10, -4 }, { 6718, 10, -4 }, { 17169, 10, -4 }, { 271, 10, -4 }, { -18954, 10, -4 }, { -19942, 10, -4 }, { -16193, 10, -4 }, { -9503, 10, -4 }, { 2666, 10, -4 }, { -14284, 10, -4 }, { -6699, 10, -4 }, { -5581, 10, -4 }, { -587, 10, -4 }, { 9831, 10, -4 }, { 14009, 10, -4 }, { 19201, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0310E8A600000001" }, { 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 { 692157, 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 { 71159, 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 { "10439779 11 18194108630029553153", "10842077 115 18193809717823704797", "10864689 126 18195526987471224588", "1100329 8 18339071606036761156", "12422481 6 17750509585755744590", "12788726 201 18194136131364116324", "14040222 75 18196933262590280660", "15001296 14 18267020750960977891", "150020 26 18115042834959986957", "15082195 135 18266440054751458775", "20764821 26 18336532885059172068", "22122407 14 18259985955634527803", "3298306 158 18261958427759581621", "3388396 114 17764575917235206565", "460360 51 18187631535841978308", "508180 173 18338813277213575112", "508706 21 18041003959675935235", "5252454 2 18265351636512518013", "5895379 119 17988378043347290770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 71104, 10, -2 }, { 1247, 10, -2 }, { 58, 10, -1 }, { 188, 10, -2 }, { 615, 10, -2 }, { 277, 10, -2 }, { -19, 10, -2 }, { 285, 10, -2 }, { 103, 10, -2 }, { -18, 10, -2 }, { -1, 10, -1 }, { -12, 10, -2 }, { 6, 10, -2 }, { 96, 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 { 1533635, 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 { 393, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 49, 82, 8, 67, 70, 20, 95, 61, 71, 37, 69, 104, 35, 115, 105, 22, 72, 13, 116, 45, 44, 107, 64, 119, 38, 92, 6, 76, 42, 91, 11, 90, 30, 75, 36, 24, 32, 100, 10, 29, 21, 58, 102, 73, 87, 81, 96, 108, 65, 41, 5, 88, 112, 15, 101, 40, 111, 46, 77, 18, 4, 47, 94, 48, 66, 97, 86, 17, 19, 118, 57, 79, 117, 59, 99, 25, 7, 39, 85, 34, 78, 3, 43, 23, 33, 12, 51, 80, 83, 28, 14, 52, 93, 114, 89, 98, 55, 62, 50, 74, 113, 106, 27, 109, 103, 26, 31, 16, 84, 2, 68, 54, 9, 56, 53, 60, 110 } } } } }, 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 { "44", "1 1.45", "10 -0.55", "11 0.03", "12 0.36", "13 0.36", "17 -0.01", "18 0.36", "19 0.18", "2 -0.65", "20 -0.14", "21 -0.18", "22 0.57", "23 -0.15", "25 0.69", "26 0.12", "27 0.36", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.3", "31 -0.15", "32 0.14", "33 0.57", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "5 -0.57", "51 0.15", "52 0.37", "55 0.15", "56 0.15", "57 0.15", "6 -0.57", "61 0.27", "62 0.37", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.85", "8 -0.42", "9 -0.73" } }, { 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 { 98, 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 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 11 21 24 29 30 rings", "5 8 9 18 22 25 rings", "6 17 20 23 26 28 31 rings", "6 24 29 34 35 36 37 rings", "6 7 12 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 12 } } }