PC-Compounds ::= { { id { id cid 71258082 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 8, 11, 28, 15, 18, 5, 6, 20, 21, 7, 9, 8, 22, 23, 10, 12, 13, 24, 14, 25, 15, 26, 27, 29, 30, 31, 14, 32, 33, 16, 17, 34, 19, 35, 19, 36, 37 }, order { double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 7587, 10, -4 }, { 1428, 10, -3 }, { 41182, 10, -4 }, { -18227, 10, -4 }, { -315, 10, -2 }, { -8137, 10, -4 }, { -42343, 10, -4 }, { 5248, 10, -4 }, { -32854, 10, -4 }, { -54539, 10, -4 }, { 27733, 10, -4 }, { -41134, 10, -4 }, { -45051, 10, -4 }, { -55894, 10, -4 }, { 37278, 10, -4 }, { 41547, 10, -4 }, { 50395, 10, -4 }, { 49786, 10, -4 }, { 54643, 10, -4 }, { -14333, 10, -4 }, { -19212, 10, -4 }, { -6391, 10, -4 }, { -12011, 10, -4 }, { -24489, 10, -4 }, { -63091, 10, -4 }, { 30867, 10, -4 }, { 27695, 10, -4 }, { 11487, 10, -4 }, { -50136, 10, -4 }, { -39801, 10, -4 }, { -32775, 10, -4 }, { -46107, 10, -4 }, { -65391, 10, -4 }, { 38175, 10, -4 }, { 53975, 10, -4 }, { 5279, 10, -3 }, { 61536, 10, -4 } }, y { { 14798, 10, -4 }, { 8715, 10, -4 }, { 5646, 10, -4 }, { 4346, 10, -4 }, { -1699, 10, -4 }, { 3429, 10, -4 }, { 6373, 10, -4 }, { 9638, 10, -4 }, { -15581, 10, -4 }, { 563, 10, -4 }, { 13889, 10, -4 }, { 21259, 10, -4 }, { -21392, 10, -4 }, { -1332, 10, -3 }, { 3781, 10, -4 }, { -6728, 10, -4 }, { -1591, 10, -3 }, { -348, 10, -3 }, { -14326, 10, -4 }, { -1034, 10, -4 }, { 14702, 10, -4 }, { -7043, 10, -4 }, { 858, 10, -3 }, { -21988, 10, -4 }, { 6703, 10, -4 }, { 16848, 10, -4 }, { 22924, 10, -4 }, { 4107, 10, -4 }, { 2601, 10, -3 }, { 25044, 10, -4 }, { 24503, 10, -4 }, { -32202, 10, -4 }, { -17846, 10, -4 }, { -7871, 10, -4 }, { -24285, 10, -4 }, { -1797, 10, -4 }, { -21361, 10, -4 } }, z { { -10546, 10, -4 }, { 10839, 10, -4 }, { -8523, 10, -4 }, { -7499, 10, -4 }, { -3717, 10, -4 }, { 3932, 10, -4 }, { -278, 10, -4 }, { 35, 10, -3 }, { -3686, 10, -4 }, { 3192, 10, -4 }, { 9952, 10, -4 }, { -237, 10, -4 }, { -217, 10, -4 }, { 3222, 10, -4 }, { 4284, 10, -4 }, { 12243, 10, -4 }, { 6701, 10, -4 }, { -13568, 10, -4 }, { -6444, 10, -4 }, { -16256, 10, -4 }, { -10916, 10, -4 }, { 6698, 10, -4 }, { 12812, 10, -4 }, { -6353, 10, -4 }, { 5889, 10, -4 }, { 20024, 10, -4 }, { 3745, 10, -4 }, { 19452, 10, -4 }, { 3826, 10, -4 }, { -10423, 10, -4 }, { 6048, 10, -4 }, { -196, 10, -4 }, { 592, 10, -3 }, { 2249, 10, -3 }, { 12613, 10, -4 }, { -23857, 10, -4 }, { -10971, 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 "043F4FE200000007" }, { 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 { 422901, 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 { 25372, 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 { "10498660 4 12396304742645642150", "10670039 82 12685367402003146358", "11128504 68 16732703852656247246", "11405975 8 18131348639612773793", "11545043 162 18272366473426429313", "117890 112 10159701291488350411", "11796584 16 18341895152081538894", "12596602 18 14189284980640979110", "13167823 11 18409164437104168939", "13533116 47 18265895937749302761", "13675066 3 17703782647861861320", "13914758 101 17704066279982864381", "14251751 18 18335974277987502466", "14251758 9 17131833148801614628", "14341114 176 18342459278919471865", "14420673 8 18340489958799149015", "14528608 73 12612752423587331298", "14739800 52 9222955811838125270", "15183329 4 18409168787921993979", "15348495 7 17131826616309572227", "15463212 79 10592045743931922317", "15799311 1 18188506704111553379", "17834072 33 18040436602727534381", "17844677 252 18411703196547287657", "1813 80 17603861225821106268", "18222031 100 17749100128018742157", "20645477 70 18341895212537979168", "21065201 7 18410564098411393569", "21267235 1 18260553364154080539", "21315763 191 18187644674247228490", "2215653 11 18341606014914723407", "22950370 63 18187365419642041932", "2297311 6 18410016554996097645", "23016692 55 18341621408272639182", "235170 7 14056990586119403323", "23522609 53 18044968755329858629", "23559900 14 18340479084532624033", "23590187 130 18410012113588463429", "239999 70 18272652372783638574", "2767999 5 10807935959498040107", "3004659 81 18335141977871353294", "351380 180 10664098956580423058", "351380 3 18259982673646354834", "4214541 1 18411979144349143321", "441001 317 9079121063978733135", "465052 167 18202288004850725398", "5104073 3 18131067142860605273", "559249 180 18410008793747425203", "5924683 9 16629386121134090967", "59755656 215 18411416173136981607", "59755656 520 18338511925429561317", "960060 61 17894353289391665550" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37518, 10, -2 }, { 1567, 10, -2 }, { 195, 10, -2 }, { 109, 10, -2 }, { 211, 10, -2 }, { 25, 10, -2 }, { 4, 10, -2 }, { 655, 10, -2 }, { 18, 10, -2 }, { -127, 10, -2 }, { -5, 10, -2 }, { 134, 10, -2 }, { -5, 10, -2 }, { 21, 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 { 786397, 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 { 2111, 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 { 7, 46, 214, 175, 2, 149, 167, 215, 234, 244, 242, 48, 236, 151, 238, 107, 240, 133, 106, 231, 68, 249, 23, 89, 172, 100, 223, 13, 143, 205, 182, 126, 14, 131, 127, 258, 239, 196, 139, 11, 199, 183, 246, 192, 222, 207, 114, 132, 24, 80, 1, 197, 235, 211, 25, 156, 88, 51, 15, 138, 19, 251, 86, 74, 36, 190, 252, 208, 141, 166, 257, 99, 87, 162, 90, 153, 105, 159, 12, 255, 147, 204, 33, 200, 227, 18, 230, 148, 38, 142, 219, 102, 254, 121, 110, 168, 95, 261, 8, 253, 92, 117, 78, 177, 37, 35, 104, 70, 169, 21, 72, 212, 5, 71, 178, 129, 152, 245, 115, 260, 69, 79, 39, 93, 20, 52, 145, 112, 63, 157, 83, 250, 241, 209, 124, 118, 173, 47, 6, 32, 226, 9, 248, 146, 201, 150, 41, 220, 53, 111, 206, 17, 163, 259, 91, 179, 195, 40, 224, 66, 217, 247, 3, 229, 237, 59, 213, 108, 155, 103, 119, 187, 181, 73, 75, 233, 113, 135, 171, 144, 170, 137, 164, 67, 94, 218, 96, 221, 225, 216, 203, 42, 49, 185, 62, 158, 16, 109, 58, 55, 161, 82, 176, 45, 4, 43, 101, 228, 77, 98, 64, 154, 160, 81, 136, 122, 184, 194, 54, 191, 186, 28, 243, 193, 125, 65, 60, 140, 29, 34, 123, 198, 128, 50, 31, 188, 256, 202, 116, 84, 174, 210, 57, 134, 165, 130, 61, 180, 26, 44, 30, 56, 76, 22, 10, 120, 97, 232, 85, 189, 27 } } } } }, 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 { "28", "1 -0.57", "10 -0.15", "11 0.44", "12 0.14", "13 -0.15", "14 -0.15", "15 0.17", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.73", "24 0.15", "25 0.15", "28 0.37", "3 -0.62", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "5 -0.14", "6 0.06", "7 -0.14", "8 0.57", "9 -0.15" } }, { 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 { 6, 10, 0 } }, { 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 { "5", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 3 15 16 17 18 19 rings", "6 5 7 9 10 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }