PC-Compounds ::= { { id { id cid 70140509 }, 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 }, element { cl, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 29, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 37 }, aid2 { 36, 38, 18, 20, 19, 22, 18, 26, 33, 12, 14, 16, 13, 15, 48, 28, 31, 30, 32, 64, 30, 31, 13, 39, 40, 18, 41, 15, 42, 43, 44, 45, 17, 46, 47, 19, 49, 50, 51, 52, 21, 53, 54, 23, 24, 55, 25, 26, 56, 57, 58, 59, 60, 61, 27, 62, 29, 28, 30, 29, 63, 65, 34, 35, 66, 67, 68, 36, 69, 37, 70, 38, 38, 71 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 13, above 8, top 12, bottom 18, below 41, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { -50633, 10, -4 }, { -71899, 10, -4 }, { 41308, 10, -4 }, { 6114, 10, -4 }, { 579, 10, -2 }, { 20274, 10, -4 }, { 25654, 10, -4 }, { 35337, 10, -4 }, { -14063, 10, -4 }, { -36196, 10, -4 }, { -33636, 10, -4 }, { 36046, 10, -4 }, { 34729, 10, -4 }, { 26377, 10, -4 }, { 25127, 10, -4 }, { 2686, 10, -3 }, { 13612, 10, -4 }, { 46131, 10, -4 }, { 2482, 10, -4 }, { 51207, 10, -4 }, { 44438, 10, -4 }, { 1146, 10, -4 }, { 54919, 10, -4 }, { 35039, 10, -4 }, { -11131, 10, -4 }, { 8236, 10, -4 }, { -16291, 10, -4 }, { -9222, 10, -4 }, { 3039, 10, -4 }, { -28498, 10, -4 }, { -26004, 10, -4 }, { -45234, 10, -4 }, { 26891, 10, -4 }, { -43647, 10, -4 }, { -55803, 10, -4 }, { -52629, 10, -4 }, { -64782, 10, -4 }, { -63197, 10, -4 }, { 35004, 10, -4 }, { 46041, 10, -4 }, { 25227, 10, -4 }, { 35813, 10, -4 }, { 18231, 10, -4 }, { 15129, 10, -4 }, { 26277, 10, -4 }, { 34872, 10, -4 }, { 29577, 10, -4 }, { 33855, 10, -4 }, { 15019, 10, -4 }, { 10684, 10, -4 }, { 753, 10, -4 }, { -6714, 10, -4 }, { 57822, 10, -4 }, { 57164, 10, -4 }, { 38344, 10, -4 }, { 6145, 10, -3 }, { 50148, 10, -4 }, { 61193, 10, -4 }, { 30294, 10, -4 }, { 2706, 10, -3 }, { 40454, 10, -4 }, { -16869, 10, -4 }, { 8198, 10, -4 }, { -36864, 10, -4 }, { -29848, 10, -4 }, { 36288, 10, -4 }, { 29551, 10, -4 }, { 21118, 10, -4 }, { -35359, 10, -4 }, { -57163, 10, -4 }, { -7301, 10, -3 } }, y { { 40699, 10, -4 }, { 27102, 10, -4 }, { 21943, 10, -4 }, { -34987, 10, -4 }, { 12644, 10, -4 }, { -32579, 10, -4 }, { -13676, 10, -4 }, { 12918, 10, -4 }, { -5024, 10, -4 }, { -7722, 10, -4 }, { 441, 10, -4 }, { -7349, 10, -4 }, { 7908, 10, -4 }, { -8759, 10, -4 }, { 649, 10, -3 }, { -28237, 10, -4 }, { -34753, 10, -4 }, { 14264, 10, -4 }, { -30872, 10, -4 }, { 28647, 10, -4 }, { 36861, 10, -4 }, { -27575, 10, -4 }, { 43485, 10, -4 }, { 47401, 10, -4 }, { -21168, 10, -4 }, { -26386, 10, -4 }, { -13555, 10, -4 }, { -12279, 10, -4 }, { -18797, 10, -4 }, { -6902, 10, -4 }, { 941, 10, -4 }, { 1147, 10, -4 }, { -30849, 10, -4 }, { 14911, 10, -4 }, { -3811, 10, -4 }, { 23719, 10, -4 }, { 4996, 10, -4 }, { 18761, 10, -4 }, { -10593, 10, -4 }, { -10507, 10, -4 }, { 10937, 10, -4 }, { -11774, 10, -4 }, { -12877, 10, -4 }, { 9573, 10, -4 }, { 9924, 10, -4 }, { -31803, 10, -4 }, { -31598, 10, -4 }, { 23008, 10, -4 }, { -45629, 10, -4 }, { -3238, 10, -3 }, { -20061, 10, -4 }, { -36086, 10, -4 }, { 2115, 10, -3 }, { 35175, 10, -4 }, { 30104, 10, -4 }, { 35972, 10, -4 }, { 49115, 10, -4 }, { 50417, 10, -4 }, { 53242, 10, -4 }, { 42752, 10, -4 }, { 54342, 10, -4 }, { -2225, 10, -3 }, { -17568, 10, -4 }, { -17199, 10, -4 }, { 6772, 10, -4 }, { -36446, 10, -4 }, { -20368, 10, -4 }, { -35147, 10, -4 }, { 18886, 10, -4 }, { -14513, 10, -4 }, { 1139, 10, -4 } }, z { { 5871, 10, -4 }, { 21403, 10, -4 }, { -1387, 10, -4 }, { 4544, 10, -4 }, { 11723, 10, -4 }, { -19308, 10, -4 }, { 23857, 10, -4 }, { 29819, 10, -4 }, { -37452, 10, -4 }, { -2586, 10, -4 }, { -24502, 10, -4 }, { 15626, 10, -4 }, { 16098, 10, -4 }, { 37678, 10, -4 }, { 38092, 10, -4 }, { 23459, 10, -4 }, { 2729, 10, -3 }, { 8794, 10, -4 }, { 17651, 10, -4 }, { -9253, 10, -4 }, { -20261, 10, -4 }, { -5863, 10, -4 }, { -29175, 10, -4 }, { -14369, 10, -4 }, { -4518, 10, -4 }, { -17764, 10, -4 }, { -15151, 10, -4 }, { -2722, 10, -3 }, { -28292, 10, -4 }, { -14456, 10, -4 }, { -35539, 10, -4 }, { 3473, 10, -4 }, { -31823, 10, -4 }, { 1868, 10, -4 }, { 11108, 10, -4 }, { 7896, 10, -4 }, { 17138, 10, -4 }, { 15531, 10, -4 }, { 5188, 10, -4 }, { 18937, 10, -4 }, { 11496, 10, -4 }, { 42426, 10, -4 }, { 43727, 10, -4 }, { 34777, 10, -4 }, { 48431, 10, -4 }, { 30061, 10, -4 }, { 13369, 10, -4 }, { 29893, 10, -4 }, { 26861, 10, -4 }, { 37567, 10, -4 }, { 18368, 10, -4 }, { 20556, 10, -4 }, { -13761, 10, -4 }, { -2753, 10, -4 }, { -26397, 10, -4 }, { -33738, 10, -4 }, { -37267, 10, -4 }, { -23469, 10, -4 }, { -22327, 10, -4 }, { -8488, 10, -4 }, { -7851, 10, -4 }, { 4629, 10, -4 }, { -37774, 10, -4 }, { 1026, 10, -4 }, { -43819, 10, -4 }, { -31287, 10, -4 }, { -33573, 10, -4 }, { -4008, 10, -3 }, { -3946, 10, -4 }, { 12439, 10, -4 }, { 23086, 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 "042E425D00000016" }, { 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 { 1157451, 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 { 71225, 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 { "10305334 12 16955639928503558286", "10842051 180 17899404574907497395", "11227150 75 10840003791838292076", "13617811 41 16267091546603233919", "15119646 57 17903924705615726212", "16067690 210 18054509385407091500", "19309040 13 18119256305837049812", "21458453 9 16371295548500030832", "21703447 108 14563113372524443415", "21772528 278 17897740987601737700", "21796203 349 17604409831517520176", "22122407 14 17902757835682972501", "23398203 216 17606959770364285908", "3882209 13 13398371040282476844", "437795 139 8214141837654582329", "4394409 98 15267342925188755198", "4756261 7 17316495190927094795", "50150288 127 17325521150182655836", "636783 229 18186810154709777953", "6609424 69 17763738793665581852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72824, 10, -2 }, { 1473, 10, -2 }, { 603, 10, -2 }, { 491, 10, -2 }, { 151, 10, -1 }, { 425, 10, -2 }, { 93, 10, -2 }, { 1994, 10, -2 }, { -803, 10, -2 }, { -735, 10, -2 }, { 142, 10, -2 }, { -267, 10, -2 }, { -194, 10, -2 }, { -524, 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 { 153536, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 4108, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 22, 17, 87, 157, 23, 67, 179, 4, 132, 167, 153, 221, 118, 117, 177, 166, 232, 114, 70, 171, 162, 226, 80, 30, 139, 89, 230, 223, 135, 31, 94, 220, 193, 85, 55, 161, 26, 112, 91, 54, 184, 100, 138, 11, 150, 217, 42, 202, 173, 130, 169, 192, 144, 78, 211, 225, 1, 32, 12, 51, 45, 140, 103, 203, 229, 82, 92, 56, 216, 181, 170, 174, 59, 156, 107, 158, 110, 224, 53, 93, 47, 49, 65, 209, 69, 227, 3, 81, 222, 34, 206, 60, 199, 58, 127, 188, 129, 205, 5, 236, 36, 218, 233, 131, 145, 235, 200, 21, 124, 189, 104, 197, 29, 137, 83, 190, 24, 176, 8, 148, 219, 208, 71, 102, 106, 10, 210, 44, 204, 96, 19, 151, 68, 123, 146, 7, 57, 134, 168, 39, 76, 15, 9, 121, 52, 101, 20, 88, 149, 198, 113, 159, 84, 142, 195, 160, 212, 207, 111, 119, 6, 215, 120, 180, 182, 165, 73, 116, 97, 62, 38, 95, 61, 98, 126, 214, 185, 37, 27, 86, 108, 213, 143, 172, 228, 35, 46, 99, 187, 16, 14, 201, 183, 175, 74, 155, 152, 41, 141, 196, 64, 77, 48, 40, 154, 136, 75, 125, 66, 194, 191, 163, 231, 43, 128, 133, 50, 90, 164, 13, 109, 105, 79, 178, 72, 122, 147, 237, 2, 25, 33, 234, 28, 18, 186, 115, 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 { "41", "1 -0.18", "10 -0.6", "11 -0.62", "12 0.27", "13 0.33", "14 0.27", "15 0.27", "16 0.27", "18 0.66", "19 0.28", "2 -0.19", "20 0.28", "22 0.08", "25 -0.15", "26 0.08", "28 0.31", "29 -0.15", "3 -0.43", "30 0.41", "31 0.47", "32 0.1", "33 0.28", "34 -0.15", "35 -0.15", "36 0.18", "37 -0.15", "38 0.19", "4 -0.36", "48 0.36", "5 -0.57", "6 -0.36", "62 0.15", "63 0.15", "64 0.4", "65 0.15", "69 0.15", "7 -0.81", "70 0.15", "71 0.15", "8 -0.9", "9 -0.62" } }, { 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 { 132, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 8 cation", "1 8 donor", "3 10 11 30 cation", "3 21 23 24 hydrophobe", "3 9 11 31 cation", "6 22 25 26 27 28 29 rings", "6 32 34 35 36 37 38 rings", "6 7 8 12 13 14 15 rings", "6 9 11 27 28 30 31 rings" } } }, count { heavy-atom 38, 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 3 } } }