PC-Compounds ::= { { id { id cid 24789550 }, 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 }, element { 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 15, 25, 30, 21, 8, 9, 10, 14, 15, 45, 16, 21, 46, 11, 31, 32, 12, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 41, 42, 43, 44, 16, 19, 21, 22, 23, 20, 22, 26, 25, 47, 24, 27, 48, 24, 49, 50, 28, 51, 52, 53, 54, 55, 56, 29, 57, 30, 58, 59 }, order { single, single, 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, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 16, ltop 7, lbottom 15, right 19, rtop 25, rbottom 47, parity same, type planar } }, 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 }, conformers { { x { { -58029, 10, -4 }, { 8548, 10, -4 }, { 43839, 10, -4 }, { -4759, 10, -4 }, { -39535, 10, -4 }, { 2056, 10, -4 }, { 17308, 10, -4 }, { -26543, 10, -4 }, { -46366, 10, -4 }, { -38021, 10, -4 }, { -21985, 10, -4 }, { -59834, 10, -4 }, { -51689, 10, -4 }, { -8518, 10, -4 }, { 9849, 10, -4 }, { 20408, 10, -4 }, { 3433, 10, -4 }, { -718, 10, -3 }, { 32449, 10, -4 }, { 772, 10, -4 }, { 4847, 10, -4 }, { -585, 10, -3 }, { 11387, 10, -4 }, { 10055, 10, -4 }, { 4412, 10, -3 }, { -17194, 10, -4 }, { -469, 10, -4 }, { 56472, 10, -4 }, { 64282, 10, -4 }, { 56147, 10, -4 }, { -27376, 10, -4 }, { -19097, 10, -4 }, { -40208, 10, -4 }, { -48087, 10, -4 }, { -31562, 10, -4 }, { -33555, 10, -4 }, { -21167, 10, -4 }, { -29455, 10, -4 }, { -66625, 10, -4 }, { -64659, 10, -4 }, { -50518, 10, -4 }, { -58196, 10, -4 }, { -5924, 10, -4 }, { -905, 10, -3 }, { 3835, 10, -4 }, { 24801, 10, -4 }, { 34008, 10, -4 }, { -12038, 10, -4 }, { 18487, 10, -4 }, { 16276, 10, -4 }, { -24655, 10, -4 }, { -12257, 10, -4 }, { -22605, 10, -4 }, { -10573, 10, -4 }, { 6477, 10, -4 }, { 1827, 10, -4 }, { 59551, 10, -4 }, { 74555, 10, -4 }, { 57531, 10, -4 } }, y { { 2511, 10, -4 }, { -25882, 10, -4 }, { 208, 10, -4 }, { -2621, 10, -4 }, { -18917, 10, -4 }, { -30268, 10, -4 }, { -1845, 10, -4 }, { -25228, 10, -4 }, { -16388, 10, -4 }, { -6356, 10, -4 }, { -32553, 10, -4 }, { -9689, 10, -4 }, { 96, 10, -4 }, { -39487, 10, -4 }, { -24119, 10, -4 }, { -15004, 10, -4 }, { 18115, 10, -4 }, { 39302, 10, -4 }, { -20376, 10, -4 }, { 45435, 10, -4 }, { 356, 10, -3 }, { 25643, 10, -4 }, { 24247, 10, -4 }, { 37907, 10, -4 }, { -13148, 10, -4 }, { 47156, 10, -4 }, { 60046, 10, -4 }, { -1837, 10, -3 }, { -7527, 10, -4 }, { 355, 10, -3 }, { -32758, 10, -4 }, { -17927, 10, -4 }, { -991, 10, -3 }, { -25797, 10, -4 }, { 61, 10, -3 }, { -8052, 10, -4 }, { -25646, 10, -4 }, { -40099, 10, -4 }, { -16258, 10, -4 }, { -7249, 10, -4 }, { 9746, 10, -4 }, { -614, 10, -3 }, { -44961, 10, -4 }, { -46734, 10, -4 }, { -28221, 10, -4 }, { 4121, 10, -4 }, { -30984, 10, -4 }, { 2089, 10, -3 }, { 18723, 10, -4 }, { 42516, 10, -4 }, { 51609, 10, -4 }, { 55061, 10, -4 }, { 40865, 10, -4 }, { 62462, 10, -4 }, { 63263, 10, -4 }, { 65919, 10, -4 }, { -28687, 10, -4 }, { -7755, 10, -4 }, { 13975, 10, -4 } }, z { { -7834, 10, -4 }, { 22393, 10, -4 }, { -5582, 10, -4 }, { 10076, 10, -4 }, { -4842, 10, -4 }, { 584, 10, -4 }, { 2775, 10, -4 }, { -7072, 10, -4 }, { -17605, 10, -4 }, { 2633, 10, -4 }, { 5559, 10, -4 }, { -15036, 10, -4 }, { 4732, 10, -4 }, { 371, 10, -3 }, { 10298, 10, -4 }, { 4806, 10, -4 }, { 2908, 10, -4 }, { 7612, 10, -4 }, { 2156, 10, -4 }, { -2069, 10, -4 }, { 5552, 10, -4 }, { 10099, 10, -4 }, { -6772, 10, -4 }, { -926, 10, -3 }, { -3099, 10, -4 }, { 15432, 10, -4 }, { -4902, 10, -4 }, { -6158, 10, -4 }, { -10819, 10, -4 }, { -10276, 10, -4 }, { -15021, 10, -4 }, { -10477, 10, -4 }, { -23981, 10, -4 }, { -22958, 10, -4 }, { -2874, 10, -4 }, { 12476, 10, -4 }, { 14021, 10, -4 }, { 8327, 10, -4 }, { -9463, 10, -4 }, { -24554, 10, -4 }, { 9767, 10, -4 }, { 10983, 10, -4 }, { 12839, 10, -4 }, { -4485, 10, -4 }, { -9209, 10, -4 }, { -568, 10, -4 }, { 4039, 10, -4 }, { 17676, 10, -4 }, { -12852, 10, -4 }, { -16888, 10, -4 }, { 8771, 10, -4 }, { 21178, 10, -4 }, { 22586, 10, -4 }, { -8354, 10, -4 }, { -12742, 10, -4 }, { 4048, 10, -4 }, { -5178, 10, -4 }, { -14156, 10, -4 }, { -12742, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "017A422E00000001" }, { 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 { 650762, 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 { 50748, 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 18265341616733540582", "10653451 467 18052512642353048784", "10815517 723 18200889369930363305", "10871710 139 18267030453202136443", "10940486 97 17845079856345181511", "1100329 8 18337400446967253171", "12293681 160 18114179757134828970", "12788726 201 18339074878765190650", "13590594 115 18410862057567505681", "14068700 675 18202560674960031769", "14294032 229 18196376905970398888", "144659 178 18267586990622393264", "15198563 99 18340210678682498892", "15210252 30 18260824942914172518", "15439362 3 18121778589374111925", "15444296 9 17701833076470885790", "15775530 1 17467360353742374130", "16087824 20 18337958887791024157", "16988056 13 18196076961959192517", "16992727 255 18187363194801419573", "18681886 176 18271795878611140451", "19311894 1 18412549829333520923", "20771845 165 16390442710796743036", "21285901 2 17774445975473215030", "23536364 44 18336539430620791797", "23559900 14 18127398167823469387", "23929065 36 18267846317259146426", "24771293 8 18199459025915308016", "24771750 20 17758970598345770814", "4353968 344 18267869385819260598", "463206 1 18336274538497057508", "5047190 48 17691409616350931209", "50677037 204 18341619226218652640", "57527452 28 16343990229633834567", "9982175 49 18264513739774829689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57897, 10, -2 }, { 1162, 10, -2 }, { 748, 10, -2 }, { 137, 10, -2 }, { 259, 10, -2 }, { 12, 10, 0 }, { 9, 10, -2 }, { -94, 10, -1 }, { -683, 10, -2 }, { -233, 10, -2 }, { 103, 10, -2 }, { -66, 10, -2 }, { -13, 10, -2 }, { -156, 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 { 1217632, 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 { 3245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 57, 82, 113, 144, 115, 171, 48, 107, 75, 204, 139, 123, 137, 118, 84, 111, 197, 189, 124, 180, 176, 183, 170, 56, 165, 164, 168, 31, 158, 28, 206, 98, 120, 198, 122, 134, 159, 110, 148, 97, 145, 172, 154, 39, 129, 60, 200, 88, 94, 196, 178, 188, 136, 126, 173, 27, 69, 152, 74, 119, 193, 61, 34, 96, 163, 35, 142, 182, 192, 114, 130, 95, 128, 160, 92, 146, 202, 157, 100, 65, 117, 71, 201, 58, 147, 149, 68, 190, 127, 184, 161, 143, 203, 80, 30, 186, 67, 44, 140, 102, 141, 72, 187, 38, 63, 199, 103, 166, 64, 116, 121, 2, 73, 156, 125, 185, 55, 167, 174, 105, 169, 150, 179, 135, 79, 131, 191, 195, 76, 46, 109, 33, 81, 42, 162, 59, 108, 138, 41, 177, 49, 87, 32, 62, 51, 89, 104, 194, 85, 175, 77, 155, 37, 112, 6, 29, 11, 86, 4, 181, 54, 99, 205, 36, 132, 106, 66, 70, 13, 133, 24, 15, 101, 5, 153, 151, 78, 16, 90, 52, 93, 45, 26, 3, 22, 19, 53, 47, 21, 43, 91, 83, 25, 7, 40, 8, 18, 20, 14, 10, 23, 9, 12, 17 } } } } }, 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 { "38", "1 -0.56", "10 0.27", "12 0.28", "13 0.28", "14 0.3", "15 0.62", "16 0.12", "17 0.09", "18 -0.14", "19 -0.11", "2 -0.57", "20 -0.14", "21 0.54", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.09", "26 0.14", "27 0.14", "28 -0.15", "29 -0.15", "3 -0.28", "30 -0.01", "4 -0.57", "45 0.37", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "50 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.73", "7 -0.54", "8 0.27", "9 0.27" } }, { 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 { 112, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "5 3 25 28 29 30 rings", "6 1 5 9 10 12 13 rings", "6 17 18 20 22 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }