PC-Compounds ::= { { id { id cid 71561911 }, 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 }, element { si, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 17, 18, 19, 12, 13, 12, 16, 10, 34, 11, 35, 15, 45, 20, 9, 20, 29, 10, 12, 22, 11, 23, 13, 24, 25, 15, 26, 16, 27, 28, 32, 33, 30, 31, 36, 37, 38, 39, 40, 41, 42, 43, 44, 21, 46, 47, 48 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 12, bottom 10, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 4, top 11, bottom 9, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 10, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 9, bottom 3, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 15, below 26, 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 }, conformers { { x { { 36727, 10, -4 }, { -16748, 10, -4 }, { 5078, 10, -4 }, { -22239, 10, -4 }, { -38574, 10, -4 }, { -27494, 10, -4 }, { -796, 10, -4 }, { 96, 10, -3 }, { -1015, 10, -3 }, { -16878, 10, -4 }, { -28096, 10, -4 }, { -5705, 10, -4 }, { -2275, 10, -3 }, { 23627, 10, -4 }, { -33629, 10, -4 }, { 12291, 10, -4 }, { 5262, 10, -3 }, { 30822, 10, -4 }, { 39871, 10, -4 }, { 4669, 10, -4 }, { 16395, 10, -4 }, { -17471, 10, -4 }, { -9462, 10, -4 }, { -32399, 10, -4 }, { -2313, 10, -4 }, { -15064, 10, -4 }, { 28528, 10, -4 }, { 19397, 10, -4 }, { 6554, 10, -4 }, { 5555, 10, -4 }, { 16258, 10, -4 }, { -39394, 10, -4 }, { -40393, 10, -4 }, { -26519, 10, -4 }, { -35813, 10, -4 }, { 51005, 10, -4 }, { 60399, 10, -4 }, { 56275, 10, -4 }, { 38469, 10, -4 }, { 28667, 10, -4 }, { 21719, 10, -4 }, { 47735, 10, -4 }, { 30838, 10, -4 }, { 43042, 10, -4 }, { -34602, 10, -4 }, { 23782, 10, -4 }, { 21196, 10, -4 }, { 12881, 10, -4 } }, y { { 11359, 10, -4 }, { 9248, 10, -4 }, { 7091, 10, -4 }, { -18825, 10, -4 }, { -4144, 10, -4 }, { 3629, 10, -3 }, { -33581, 10, -4 }, { -207, 10, -2 }, { -11813, 10, -4 }, { -7428, 10, -4 }, { 262, 10, -3 }, { 437, 10, -4 }, { 14208, 10, -4 }, { 22429, 10, -4 }, { 24067, 10, -4 }, { 15351, 10, -4 }, { 21071, 10, -4 }, { 5167, 10, -4 }, { -3258, 10, -4 }, { -30846, 10, -4 }, { -38744, 10, -4 }, { -17462, 10, -4 }, { -2893, 10, -4 }, { 6267, 10, -4 }, { -3092, 10, -4 }, { 19639, 10, -4 }, { 29288, 10, -4 }, { 28549, 10, -4 }, { -19042, 10, -4 }, { 22914, 10, -4 }, { 9336, 10, -4 }, { 20398, 10, -4 }, { 26136, 10, -4 }, { -15689, 10, -4 }, { -5348, 10, -4 }, { 29675, 10, -4 }, { 1479, 10, -3 }, { 24749, 10, -4 }, { -1082, 10, -4 }, { 13553, 10, -4 }, { -806, 10, -4 }, { -9669, 10, -4 }, { -9309, 10, -4 }, { 137, 10, -4 }, { 42423, 10, -4 }, { -32152, 10, -4 }, { -4401, 10, -3 }, { -46019, 10, -4 } }, z { { -3926, 10, -4 }, { 10825, 10, -4 }, { 1993, 10, -4 }, { -19301, 10, -4 }, { -276, 10, -3 }, { 6555, 10, -4 }, { 17215, 10, -4 }, { -2096, 10, -4 }, { 438, 10, -4 }, { -12622, 10, -4 }, { -9747, 10, -4 }, { 8556, 10, -4 }, { -1231, 10, -4 }, { 3627, 10, -4 }, { 2879, 10, -4 }, { 10999, 10, -4 }, { -6139, 10, -4 }, { -20618, 10, -4 }, { 7399, 10, -4 }, { 6561, 10, -4 }, { 1393, 10, -4 }, { 6356, 10, -4 }, { -19318, 10, -4 }, { -19135, 10, -4 }, { 1838, 10, -3 }, { -6886, 10, -4 }, { 10632, 10, -4 }, { -4428, 10, -4 }, { -10414, 10, -4 }, { 15205, 10, -4 }, { 19269, 10, -4 }, { 11433, 10, -4 }, { -5473, 10, -4 }, { -27449, 10, -4 }, { 6481, 10, -4 }, { -12701, 10, -4 }, { -1058, 10, -3 }, { 3495, 10, -4 }, { -25326, 10, -4 }, { -27305, 10, -4 }, { -19581, 10, -4 }, { 3305, 10, -4 }, { 8577, 10, -4 }, { 17303, 10, -4 }, { 9089, 10, -4 }, { -3257, 10, -4 }, { 9687, 10, -4 }, { -5972, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443F2B700000001" }, { 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 { 370907, 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 { 55878, 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 { "10764073 3 17262783892795990539", "107951 10 18338819865313742102", "11578080 2 16527011486377003185", "12173636 292 18335427914712449140", "12500047 106 18190455159634030228", "12592029 89 18339369560892677329", "12788726 201 18268991062707062168", "133893 2 17824521007555800707", "14251751 93 18413668002350948837", "14251757 17 17632026260054598844", "15415430 2 18053375780106613438", "19591789 44 18123461950271173483", "19765921 60 18340213998496616682", "20645476 183 18115866476558866710", "20671657 1 18051133592635802849", "20871999 31 18271249425579409532", "21033650 10 18128562456037630580", "21330990 113 17974596841708637715", "21524375 3 18341899550117844713", "21665056 4 18336265746978473530", "22907989 373 17901118725881252630", "23366157 5 18044654191993034643", "23419403 2 17192133643808686395", "23557571 272 17759525860656359036", "23559900 14 17846505786468238508", "25147074 1 17986377898969117789", "2748010 2 16685398769025083368", "474 4 18261669255895748834", "6443956 14 17831583076937131242", "81228 2 17839734108462762657", "9709674 26 17912360137359502384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41019, 10, -2 }, { 751, 10, -2 }, { 427, 10, -2 }, { 145, 10, -2 }, { 585, 10, -2 }, { 314, 10, -2 }, { 46, 10, -2 }, { -566, 10, -2 }, { 19, 10, -1 }, { -121, 10, -2 }, { -147, 10, -2 }, { 8, 10, -2 }, { 38, 10, -2 }, { -98, 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 { 785392, 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 { 2536, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 142, 217, 104, 161, 112, 116, 17, 192, 218, 98, 141, 224, 140, 33, 49, 178, 167, 16, 204, 107, 173, 186, 166, 237, 200, 191, 154, 232, 235, 60, 158, 233, 225, 164, 86, 89, 198, 81, 228, 169, 68, 239, 234, 147, 105, 87, 180, 137, 72, 123, 211, 110, 240, 128, 201, 214, 176, 179, 227, 196, 113, 231, 172, 145, 70, 238, 195, 32, 82, 29, 222, 215, 177, 206, 18, 76, 155, 88, 106, 230, 55, 190, 219, 12, 42, 36, 85, 221, 96, 207, 108, 109, 210, 138, 30, 175, 156, 220, 193, 223, 153, 94, 149, 181, 182, 57, 168, 216, 165, 22, 132, 5, 194, 38, 171, 213, 69, 183, 102, 91, 129, 97, 14, 56, 95, 28, 9, 144, 26, 184, 79, 226, 188, 118, 127, 117, 150, 111, 242, 148, 6, 134, 203, 162, 185, 78, 39, 34, 47, 209, 7, 135, 121, 61, 170, 197, 163, 58, 90, 136, 45, 101, 103, 2, 125, 130, 160, 31, 114, 157, 199, 10, 51, 54, 73, 37, 62, 122, 3, 208, 139, 119, 83, 202, 100, 152, 65, 4, 74, 151, 43, 44, 19, 159, 52, 66, 124, 93, 48, 212, 146, 15, 120, 20, 241, 8, 75, 50, 67, 115, 80, 236, 174, 99, 53, 35, 143, 41, 59, 11, 229, 46, 126, 205, 64, 63, 84, 131, 27, 187, 133, 189, 40, 23, 92, 71, 13, 25, 21, 77, 24 } } } } }, 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 { "25", "1 0.32", "10 0.28", "11 0.28", "12 0.56", "13 0.28", "14 -0.08", "15 0.28", "16 0.28", "17 -0.08", "18 -0.08", "19 -0.08", "2 -0.56", "20 0.57", "21 0.06", "29 0.37", "3 -0.56", "34 0.4", "35 0.4", "4 -0.68", "45 0.4", "5 -0.68", "6 -0.68", "7 -0.57", "8 -0.73", "9 0.3" } }, { 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 { 82, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "6 2 9 10 11 12 13 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }