PC-Compounds ::= { { id { id cid 70255125 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 10, 10, 17, 45, 26, 27, 5, 6, 10, 29, 8, 9, 30, 7, 31, 32, 13, 14, 33, 12, 34, 35, 11, 36, 15, 16, 15, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48, 18, 19, 21, 49, 22, 50, 21, 22, 23, 51, 52, 24, 25, 26, 53, 27, 54, 28, 55, 56, 57, 58 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 9, below 30, 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 }, conformers { { x { { -2227, 10, -3 }, { -13665, 10, -4 }, { 69844, 10, -4 }, { -37622, 10, -4 }, { -41741, 10, -4 }, { -48158, 10, -4 }, { -45482, 10, -4 }, { -39272, 10, -4 }, { -34602, 10, -4 }, { -23713, 10, -4 }, { -24219, 10, -4 }, { -26197, 10, -4 }, { -45093, 10, -4 }, { -5596, 10, -3 }, { -19326, 10, -4 }, { -17018, 10, -4 }, { 326, 10, -4 }, { 541, 10, -3 }, { 9032, 10, -4 }, { 27906, 10, -4 }, { 19199, 10, -4 }, { 22822, 10, -4 }, { 4221, 10, -3 }, { 50721, 10, -4 }, { 475, 10, -2 }, { 64336, 10, -4 }, { 61259, 10, -4 }, { 73771, 10, -4 }, { -37185, 10, -4 }, { -52493, 10, -4 }, { -4898, 10, -3 }, { -58013, 10, -4 }, { -35742, 10, -4 }, { -40274, 10, -4 }, { -47159, 10, -4 }, { -38101, 10, -4 }, { -22404, 10, -4 }, { -54104, 10, -4 }, { -36357, 10, -4 }, { -44402, 10, -4 }, { -65963, 10, -4 }, { -53674, 10, -4 }, { -56225, 10, -4 }, { -9954, 10, -4 }, { -16467, 10, -4 }, { -21343, 10, -4 }, { -17526, 10, -4 }, { -6481, 10, -4 }, { -68, 10, -3 }, { 5192, 10, -4 }, { 22714, 10, -4 }, { 29208, 10, -4 }, { 47137, 10, -4 }, { 41469, 10, -4 }, { 65895, 10, -4 }, { 71666, 10, -4 }, { 84148, 10, -4 }, { 72846, 10, -4 } }, y { { -11068, 10, -4 }, { -826, 10, -4 }, { -7197, 10, -4 }, { -2144, 10, -4 }, { 11869, 10, -4 }, { -12452, 10, -4 }, { -26929, 10, -4 }, { 13676, 10, -4 }, { 22163, 10, -4 }, { -5197, 10, -4 }, { 29412, 10, -4 }, { 20255, 10, -4 }, { -27422, 10, -4 }, { -36786, 10, -4 }, { 27466, 10, -4 }, { 39469, 10, -4 }, { -1893, 10, -4 }, { -7907, 10, -4 }, { 3069, 10, -4 }, { -3997, 10, -4 }, { -8958, 10, -4 }, { 2019, 10, -4 }, { -5088, 10, -4 }, { 4455, 10, -4 }, { -15685, 10, -4 }, { 2959, 10, -4 }, { -16279, 10, -4 }, { 13016, 10, -4 }, { -2281, 10, -4 }, { 13209, 10, -4 }, { -1262, 10, -3 }, { -9344, 10, -4 }, { -30246, 10, -4 }, { 4352, 10, -4 }, { 20213, 10, -4 }, { 23476, 10, -4 }, { 19227, 10, -4 }, { -23011, 10, -4 }, { -22194, 10, -4 }, { -37782, 10, -4 }, { -34219, 10, -4 }, { -46998, 10, -4 }, { -36713, 10, -4 }, { 32146, 10, -4 }, { 3599, 10, -4 }, { 4022, 10, -3 }, { 49407, 10, -4 }, { 36701, 10, -4 }, { -11887, 10, -4 }, { 773, 10, -3 }, { -13442, 10, -4 }, { 5758, 10, -4 }, { 13079, 10, -4 }, { -23616, 10, -4 }, { -2438, 10, -3 }, { 22955, 10, -4 }, { 10501, 10, -4 }, { 13347, 10, -4 } }, z { { 12752, 10, -4 }, { -6518, 10, -4 }, { 4469, 10, -4 }, { -3602, 10, -4 }, { 1006, 10, -4 }, { 865, 10, -4 }, { -3786, 10, -4 }, { 16172, 10, -4 }, { -7453, 10, -4 }, { 2067, 10, -4 }, { -2924, 10, -4 }, { 19548, 10, -4 }, { -19089, 10, -4 }, { 1407, 10, -4 }, { 10582, 10, -4 }, { -11372, 10, -4 }, { -468, 10, -3 }, { 6833, 10, -4 }, { -14383, 10, -4 }, { -1059, 10, -4 }, { 8644, 10, -4 }, { -12572, 10, -4 }, { 819, 10, -4 }, { -4644, 10, -4 }, { 8104, 10, -4 }, { -2552, 10, -4 }, { 9627, 10, -4 }, { -826, 10, -3 }, { -14559, 10, -4 }, { -799, 10, -4 }, { 11796, 10, -4 }, { -286, 10, -3 }, { -5, 10, -4 }, { 21797, 10, -4 }, { 20157, 10, -4 }, { -17661, 10, -4 }, { 29668, 10, -4 }, { -23482, 10, -4 }, { -23091, 10, -4 }, { -22593, 10, -4 }, { -224, 10, -3 }, { -182, 10, -3 }, { 12353, 10, -4 }, { 13416, 10, -4 }, { -15239, 10, -4 }, { -21407, 10, -4 }, { -6797, 10, -4 }, { -12514, 10, -4 }, { 14825, 10, -4 }, { -23422, 10, -4 }, { 17897, 10, -4 }, { -20528, 10, -4 }, { -10171, 10, -4 }, { 12386, 10, -4 }, { 1516, 10, -3 }, { -4184, 10, -4 }, { -583, 10, -3 }, { -19162, 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 "0430021500000001" }, { 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 { 83002, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "10595046 47 18334574642682560698", "11101153 10 18338518667800293732", "11315181 36 18335703857570679407", "12107183 9 17468186748626079264", "12166972 35 17822291357162449565", "12236239 1 18334575737777830326", "12596602 18 18408602561409484562", "13583140 156 17631717293097786090", "13631057 29 18412822512617275587", "13782708 43 17917990611688125438", "14068700 675 18338232782070920575", "14856354 85 18201155576145895646", "14910302 57 17916039987749567495", "15788980 27 11169923779359809944", "15876981 60 18335140903713006541", "16114785 44 15431148051493803109", "16992779 147 16253361514688954465", "17349148 13 17894916225901210574", "17686467 74 18268706285443937128", "17844677 252 18188214183217078156", "18927931 339 17989203772353329391", "20775438 99 16969403696960958959", "21033648 29 16414903163658662562", "21236236 1 18408885122448684770", "21796203 349 17906481027375011227", "22956985 138 17620183678416211731", "23081809 10 18259984873518877854", "23402539 116 18409447003345704639", "23522609 53 17679044625203071164", "23559900 14 18337662109671706233", "3504750 166 18338783525754452806", "3633792 109 17531237396433035023", "4015057 19 16660651811715848925", "4169191 19 17168719647475870092", "469060 322 18339377330884115827", "497634 4 18261106374498170414", "5219985 9 18270398421165445047", "531348 171 18265330608046681706", "57527295 17 15213839607249836655", "6057620 51 18189338034356026718", "7471813 234 18265330788793504565", "9996256 80 18409729548074941038" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5604, 10, -1 }, { 1672, 10, -2 }, { 371, 10, -2 }, { 144, 10, -2 }, { 2848, 10, -2 }, { 99, 10, -2 }, { 8, 10, -2 }, { -724, 10, -2 }, { -15, 10, -2 }, { -756, 10, -2 }, { -5, 10, -1 }, { -84, 10, -2 }, { 27, 10, -2 }, { -223, 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 { 1191352, 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 { 3107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 269, 273, 97, 163, 40, 260, 204, 16, 242, 238, 50, 199, 180, 274, 246, 193, 160, 216, 140, 64, 250, 84, 210, 259, 240, 208, 94, 262, 119, 25, 253, 128, 209, 191, 139, 42, 194, 114, 71, 131, 247, 65, 106, 229, 159, 15, 91, 207, 213, 270, 26, 101, 129, 78, 196, 103, 99, 271, 257, 200, 43, 264, 181, 178, 267, 121, 232, 226, 127, 30, 222, 120, 190, 79, 254, 161, 252, 198, 158, 228, 133, 124, 52, 68, 243, 126, 125, 272, 265, 87, 223, 39, 132, 95, 10, 154, 136, 234, 13, 211, 29, 231, 215, 205, 149, 189, 135, 221, 142, 115, 53, 54, 182, 88, 76, 151, 166, 237, 201, 263, 192, 28, 248, 227, 144, 55, 33, 152, 31, 217, 214, 111, 6, 239, 157, 143, 137, 245, 225, 11, 14, 83, 156, 24, 70, 66, 206, 122, 162, 110, 2, 266, 219, 117, 32, 108, 268, 177, 77, 188, 184, 21, 81, 4, 233, 109, 155, 275, 12, 195, 27, 3, 218, 169, 258, 212, 62, 203, 187, 167, 176, 236, 37, 141, 261, 171, 179, 44, 104, 89, 202, 134, 86, 241, 249, 150, 251, 20, 244, 130, 82, 34, 61, 67, 172, 185, 102, 93, 56, 224, 69, 173, 168, 145, 35, 105, 51, 59, 46, 276, 113, 19, 197, 100, 75, 47, 170, 96, 18, 123, 230, 174, 92, 85, 165, 107, 98, 41, 153, 112, 220, 147, 36, 256, 164, 38, 60, 118, 138, 90, 255, 73, 186, 183, 22, 235, 58, 116, 146, 80, 49, 63, 72, 45, 9, 57, 5, 23, 175, 17, 7, 74, 48, 148, 8 } } } } }, 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 { "33", "1 -0.57", "10 0.57", "11 -0.14", "12 -0.29", "15 -0.15", "16 0.14", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.55", "21 -0.15", "22 -0.15", "24 -0.15", "25 -0.15", "26 0.17", "27 0.16", "28 0.14", "3 -0.62", "36 0.15", "37 0.15", "4 0.06", "44 0.15", "45 0.37", "49 0.15", "5 0.14", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "8 0.14", "9 -0.29" } }, { 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 { 74, 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 { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "3 7 13 14 hydrophobe", "6 17 18 19 20 21 22 rings", "6 3 23 24 25 26 27 rings", "6 5 8 9 11 12 15 rings" } } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }