PC-Compounds ::= { { id { id cid 68254577 }, 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 }, element { s, f, f, o, o, o, 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, 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, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33 }, aid2 { 21, 24, 33, 33, 17, 25, 32, 11, 16, 17, 13, 15, 44, 22, 25, 27, 31, 32, 64, 12, 13, 34, 14, 35, 36, 37, 38, 15, 39, 40, 41, 42, 18, 19, 43, 20, 45, 46, 47, 48, 49, 50, 23, 26, 25, 29, 30, 23, 24, 51, 28, 28, 52, 31, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 33, 65 }, order { single, single, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 7, top 13, bottom 12, below 34, 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 }, conformers { { x { { 23581, 10, -4 }, { 3696, 10, -3 }, { 48112, 10, -4 }, { -34294, 10, -4 }, { 43205, 10, -4 }, { 13759, 10, -4 }, { -35436, 10, -4 }, { -20507, 10, -4 }, { 20081, 10, -4 }, { 26597, 10, -4 }, { -29281, 10, -4 }, { -37999, 10, -4 }, { -26513, 10, -4 }, { -32004, 10, -4 }, { -29143, 10, -4 }, { -48419, 10, -4 }, { -29335, 10, -4 }, { -47743, 10, -4 }, { -5918, 10, -3 }, { -16467, 10, -4 }, { 33948, 10, -4 }, { 7989, 10, -4 }, { -4638, 10, -4 }, { 8322, 10, -4 }, { 32887, 10, -4 }, { -15953, 10, -4 }, { 19017, 10, -4 }, { -3604, 10, -4 }, { 48382, 10, -4 }, { 2995, 10, -3 }, { 16159, 10, -4 }, { 24509, 10, -4 }, { 37059, 10, -4 }, { -19635, 10, -4 }, { -38901, 10, -4 }, { -48211, 10, -4 }, { -1955, 10, -3 }, { -35474, 10, -4 }, { -38857, 10, -4 }, { -22701, 10, -4 }, { -38534, 10, -4 }, { -24177, 10, -4 }, { -51431, 10, -4 }, { -18859, 10, -4 }, { -5713, 10, -3 }, { -3966, 10, -3 }, { -46106, 10, -4 }, { -69073, 10, -4 }, { -59293, 10, -4 }, { -57872, 10, -4 }, { -5731, 10, -4 }, { -25065, 10, -4 }, { 28478, 10, -4 }, { 11545, 10, -4 }, { -3401, 10, -4 }, { 51941, 10, -4 }, { 55286, 10, -4 }, { 49383, 10, -4 }, { 36689, 10, -4 }, { 19827, 10, -4 }, { 30572, 10, -4 }, { 15699, 10, -4 }, { 6588, 10, -4 }, { 35885, 10, -4 }, { 38064, 10, -4 } }, y { { -28548, 10, -4 }, { 33998, 10, -4 }, { 22719, 10, -4 }, { -22495, 10, -4 }, { -1227, 10, -3 }, { 25276, 10, -4 }, { -2032, 10, -4 }, { 3037, 10, -3 }, { -12968, 10, -4 }, { 141, 10, -2 }, { 7317, 10, -4 }, { 936, 10, -3 }, { 2065, 10, -3 }, { 20087, 10, -4 }, { 32915, 10, -4 }, { 1984, 10, -4 }, { -14223, 10, -4 }, { 3342, 10, -4 }, { -7953, 10, -4 }, { -17589, 10, -4 }, { -14817, 10, -4 }, { -16693, 10, -4 }, { -13728, 10, -4 }, { -23781, 10, -4 }, { -13607, 10, -4 }, { -24608, 10, -4 }, { -8802, 10, -4 }, { -27736, 10, -4 }, { -18225, 10, -4 }, { -1596, 10, -4 }, { 606, 10, -3 }, { 2307, 10, -3 }, { 30422, 10, -4 }, { 3605, 10, -4 }, { -59, 10, -4 }, { 12432, 10, -4 }, { 18968, 10, -4 }, { 25149, 10, -4 }, { 22212, 10, -4 }, { 16328, 10, -4 }, { 37539, 10, -4 }, { 4009, 10, -3 }, { 11741, 10, -4 }, { 39115, 10, -4 }, { 7462, 10, -4 }, { 10098, 10, -4 }, { -622, 10, -3 }, { -4317, 10, -4 }, { -9319, 10, -4 }, { -17811, 10, -4 }, { -8393, 10, -4 }, { -27696, 10, -4 }, { -11009, 10, -4 }, { -14872, 10, -4 }, { -33295, 10, -4 }, { -27409, 10, -4 }, { -10229, 10, -4 }, { -19448, 10, -4 }, { 6458, 10, -4 }, { 1663, 10, -4 }, { -226, 10, -3 }, { 8676, 10, -4 }, { 8905, 10, -4 }, { 134, 10, -2 }, { 39441, 10, -4 } }, z { { 17705, 10, -4 }, { 8678, 10, -4 }, { -6217, 10, -4 }, { -14941, 10, -4 }, { -9989, 10, -4 }, { -2721, 10, -4 }, { -37, 10, -2 }, { 7539, 10, -4 }, { -9, 10, -1 }, { -18614, 10, -4 }, { 5403, 10, -4 }, { 1781, 10, -3 }, { -1608, 10, -4 }, { 2685, 10, -3 }, { 19073, 10, -4 }, { -9073, 10, -4 }, { -7177, 10, -4 }, { -24233, 10, -4 }, { -4896, 10, -4 }, { -129, 10, -3 }, { 11936, 10, -4 }, { -2143, 10, -4 }, { -7647, 10, -4 }, { 9975, 10, -4 }, { -3295, 10, -4 }, { 10667, 10, -4 }, { -23008, 10, -4 }, { 16261, 10, -4 }, { 16039, 10, -4 }, { 18643, 10, -4 }, { -24369, 10, -4 }, { -8229, 10, -4 }, { -4432, 10, -4 }, { 8968, 10, -4 }, { 2336, 10, -3 }, { 15329, 10, -4 }, { -9917, 10, -4 }, { -6006, 10, -4 }, { 35134, 10, -4 }, { 31296, 10, -4 }, { 15798, 10, -4 }, { 25695, 10, -4 }, { -5168, 10, -4 }, { 2563, 10, -4 }, { -28101, 10, -4 }, { -27231, 10, -4 }, { -29288, 10, -4 }, { -7891, 10, -4 }, { 5971, 10, -4 }, { -9456, 10, -4 }, { -17032, 10, -4 }, { 15716, 10, -4 }, { -28108, 10, -4 }, { -28248, 10, -4 }, { 25612, 10, -4 }, { 11207, 10, -4 }, { 13076, 10, -4 }, { 26892, 10, -4 }, { 15493, 10, -4 }, { 16047, 10, -4 }, { 29569, 10, -4 }, { -34996, 10, -4 }, { -19934, 10, -4 }, { -22675, 10, -4 }, { -10529, 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 "04117B7100000001" }, { 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 { 821646, 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 { 55837, 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 { "10006869 2 18266199364615353651", "10369192 42 14116364330041343050", "12166972 35 18114172008918640631", "12633257 1 18338517430870350124", "12788726 201 18059861683862910649", "13140716 1 17895471535187459858", "13583140 156 16009613316320707691", "13965767 371 17476361600034805427", "14955137 171 17973746683049795882", "17349148 13 18408880707655061735", "17980427 23 18270391668701259242", "20764821 26 18191048843766981528", "21033648 29 16950273010332231647", "21864079 5 18269012920001509361", "23557571 272 17203327767454037795", "23559900 14 18343021086332887182", "3493558 16 18271230673946926714", "35225 105 16592841729864319664", "392239 28 18046097976015892419", "469060 322 18270410391344521915", "474 4 18334849541331306666", "5895379 119 17916598539635351876", "9981440 41 17973436899832763770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 63089, 10, -2 }, { 1042, 10, -2 }, { 426, 10, -2 }, { 246, 10, -2 }, { 397, 10, -2 }, { 258, 10, -2 }, { -3, 10, -2 }, { 179, 10, -2 }, { 53, 10, -2 }, { -24, 10, -1 }, { -163, 10, -2 }, { 7, 10, -1 }, { 43, 10, -2 }, { -298, 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 { 1305442, 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 { 3638, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 131, 63, 49, 87, 40, 119, 86, 95, 120, 81, 139, 105, 106, 134, 103, 121, 96, 55, 99, 73, 115, 125, 130, 21, 140, 112, 9, 94, 78, 90, 113, 129, 76, 107, 122, 116, 109, 57, 35, 136, 93, 45, 32, 56, 37, 84, 92, 34, 85, 53, 143, 91, 44, 98, 14, 117, 102, 15, 77, 97, 88, 69, 22, 128, 51, 138, 137, 101, 71, 104, 36, 123, 70, 68, 111, 58, 28, 31, 18, 79, 83, 20, 124, 43, 127, 82, 54, 142, 108, 66, 59, 48, 141, 72, 33, 3, 27, 80, 60, 39, 50, 110, 41, 126, 74, 25, 46, 114, 118, 133, 100, 52, 89, 47, 26, 62, 17, 16, 24, 132, 75, 19, 4, 29, 144, 11, 42, 30, 135, 64, 6, 12, 2, 67, 38, 7, 65, 23, 5, 13, 8, 61, 10 } } } } }, 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 { "32", "1 -0.33", "10 -0.73", "11 0.3", "13 0.27", "15 0.27", "16 0.3", "17 0.54", "2 -0.34", "20 0.09", "21 0.29", "22 0.12", "23 -0.15", "24 0.1", "25 0.57", "26 -0.15", "27 0.3", "28 -0.15", "3 -0.34", "31 0.3", "32 0.57", "33 0.74", "4 -0.57", "44 0.36", "5 -0.57", "51 0.15", "52 0.15", "55 0.15", "6 -0.57", "64 0.37", "7 -0.66", "8 -0.9", "9 -0.48" } }, { 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 { 108, 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 { "11", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 cation", "1 8 donor", "3 16 18 19 hydrophobe", "3 21 29 30 hydrophobe", "6 1 9 21 22 24 25 rings", "6 20 22 23 24 26 28 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 33, 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 2 } } }