PC-Compounds ::= { { id { id cid 59883346 }, 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 }, element { f, f, f, f, o, 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, 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, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 28, 29, 29, 13, 17, 10, 13, 39, 17, 31, 51, 11, 13, 16, 33, 12, 17, 34, 14, 35, 36, 15, 37, 38, 18, 19, 20, 21, 40, 41, 42, 24, 43, 25, 44, 26, 45, 27, 46, 24, 25, 28, 26, 27, 29, 47, 48, 49, 50, 30, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 11, top 16, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 12, bottom 17, below 34, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -49266, 10, -4 }, { -42046, 10, -4 }, { -35102, 10, -4 }, { -3476, 10, -3 }, { 26209, 10, -4 }, { 54115, 10, -4 }, { 27273, 10, -4 }, { 53338, 10, -4 }, { 18765, 10, -4 }, { 32621, 10, -4 }, { 9093, 10, -4 }, { 28621, 10, -4 }, { 24477, 10, -4 }, { -4425, 10, -4 }, { 13664, 10, -4 }, { 30098, 10, -4 }, { 47793, 10, -4 }, { -664, 10, -3 }, { -14706, 10, -4 }, { 6561, 10, -4 }, { 694, 10, -3 }, { -29417, 10, -4 }, { -13985, 10, -4 }, { -19136, 10, -4 }, { -27203, 10, -4 }, { -7263, 10, -4 }, { -6884, 10, -4 }, { -4277, 10, -3 }, { -2877, 10, -3 }, { -52068, 10, -4 }, { 6747, 10, -3 }, { -32594, 10, -4 }, { 13208, 10, -4 }, { 28821, 10, -4 }, { 13433, 10, -4 }, { 7509, 10, -4 }, { 33124, 10, -4 }, { 32787, 10, -4 }, { 26444, 10, -4 }, { 36012, 10, -4 }, { 2614, 10, -3 }, { 36899, 10, -4 }, { 1202, 10, -4 }, { -13099, 10, -4 }, { 11666, 10, -4 }, { 12365, 10, -4 }, { -20737, 10, -4 }, { -35127, 10, -4 }, { -12668, 10, -4 }, { -11992, 10, -4 }, { 47338, 10, -4 }, { -61749, 10, -4 }, { -53886, 10, -4 }, { -47949, 10, -4 }, { 7168, 10, -3 }, { 6866, 10, -3 }, { 72565, 10, -4 }, { -28918, 10, -4 }, { -2864, 10, -3 }, { -43494, 10, -4 } }, y { { 7774, 10, -4 }, { 2098, 10, -4 }, { -19751, 10, -4 }, { -26921, 10, -4 }, { 19539, 10, -4 }, { -2051, 10, -4 }, { 3194, 10, -4 }, { -858, 10, -3 }, { 25104, 10, -4 }, { -7246, 10, -4 }, { 35184, 10, -4 }, { -21223, 10, -4 }, { 1591, 10, -3 }, { 2935, 10, -3 }, { -23187, 10, -4 }, { 32082, 10, -4 }, { -5758, 10, -4 }, { 23471, 10, -4 }, { 29826, 10, -4 }, { -20078, 10, -4 }, { -28105, 10, -4 }, { 18551, 10, -4 }, { -26807, 10, -4 }, { 18073, 10, -4 }, { 24428, 10, -4 }, { -21888, 10, -4 }, { -29915, 10, -4 }, { 12752, 10, -4 }, { -28714, 10, -4 }, { 23035, 10, -4 }, { -7466, 10, -4 }, { -42683, 10, -4 }, { 18985, 10, -4 }, { -5632, 10, -4 }, { 39727, 10, -4 }, { 43606, 10, -4 }, { -28874, 10, -4 }, { -23113, 10, -4 }, { 1387, 10, -4 }, { 38375, 10, -4 }, { 38396, 10, -4 }, { 24756, 10, -4 }, { 23111, 10, -4 }, { 34356, 10, -4 }, { -16287, 10, -4 }, { -30542, 10, -4 }, { 13559, 10, -4 }, { 2488, 10, -3 }, { -19449, 10, -4 }, { -33767, 10, -4 }, { -11858, 10, -4 }, { 18428, 10, -4 }, { 3149, 10, -3 }, { 26825, 10, -4 }, { -17543, 10, -4 }, { -2684, 10, -4 }, { -16, 10, -2 }, { -44532, 10, -4 }, { -50428, 10, -4 }, { -4371, 10, -3 } }, z { { -3697, 10, -4 }, { 15923, 10, -4 }, { -12162, 10, -4 }, { 8277, 10, -4 }, { 10617, 10, -4 }, { -7305, 10, -4 }, { -5799, 10, -4 }, { 1497, 10, -3 }, { -11806, 10, -4 }, { 262, 10, -3 }, { -5301, 10, -4 }, { -2246, 10, -4 }, { -999, 10, -4 }, { -2006, 10, -4 }, { -2694, 10, -4 }, { -19359, 10, -4 }, { 2563, 10, -4 }, { 10449, 10, -4 }, { -11421, 10, -4 }, { -1429, 10, -3 }, { 8495, 10, -4 }, { 4075, 10, -4 }, { -351, 10, -3 }, { 1349, 10, -3 }, { -838, 10, -3 }, { -14698, 10, -4 }, { 8088, 10, -4 }, { 7312, 10, -4 }, { -3932, 10, -4 }, { 13709, 10, -4 }, { 17783, 10, -4 }, { -8769, 10, -4 }, { -19039, 10, -4 }, { 12788, 10, -4 }, { 3702, 10, -4 }, { -1218, 10, -3 }, { 4218, 10, -4 }, { -12237, 10, -4 }, { -15761, 10, -4 }, { -12618, 10, -4 }, { -27376, 10, -4 }, { -23836, 10, -4 }, { 17951, 10, -4 }, { -21167, 10, -4 }, { -23101, 10, -4 }, { 1759, 10, -3 }, { 23245, 10, -4 }, { -15803, 10, -4 }, { -23804, 10, -4 }, { 16871, 10, -4 }, { 22479, 10, -4 }, { 1594, 10, -3 }, { 6993, 10, -4 }, { 2312, 10, -3 }, { 18133, 10, -4 }, { 27533, 10, -4 }, { 10102, 10, -4 }, { -18917, 10, -4 }, { -2116, 10, -4 }, { -8949, 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 "0391BF5200000001" }, { 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 { 684715, 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 { 35521, 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 { "10675989 125 17474104784095249349", "10864689 126 18053102818145629612", "1100329 8 18410578396098974349", "11513181 2 17985285189825734718", "11578080 2 17417509411957732370", "12156800 1 17688536772465353841", "12422481 6 18342464741806538850", "12633257 1 18407761430128502892", "12788726 201 17764601201792560669", "12978246 48 18337677407997035409", "13122387 1 17257658820306690805", "13140716 1 18412541046161778240", "13402501 40 18265060132596962001", "1361 2 18195248802793000833", "14117953 113 18266183829344084477", "14395042 24 18411981399845498387", "14866123 147 18264757784612501418", "14950920 106 17822581632469887763", "15297060 5 17775010033628126459", "16112460 7 18341894112879275800", "16728300 4 17244409808049900250", "19930381 70 17545045905706007529", "20764821 26 18337117859773490917", "21133410 90 17274539940197708193", "21344244 78 17764001946733976106", "21796203 349 17973762200814466840", "22113638 7 18409735027762465141", "3052486 1 18337404794144258374", "338550 245 18336272339500325093", "394071 54 17694804926038961249", "4403749 210 17612852818335350490", "463206 1 18411139142992934401", "469060 322 18040984125437808870", "6287921 2 17626405423796111655" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60775, 10, -2 }, { 1059, 10, -2 }, { 586, 10, -2 }, { 158, 10, -2 }, { 757, 10, -2 }, { 156, 10, -2 }, { -5, 10, -2 }, { -4, 10, -2 }, { -473, 10, -2 }, { -397, 10, -2 }, { 169, 10, -2 }, { 41, 10, -2 }, { -37, 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 { 1272089, 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 { 3461, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 30, 21, 57, 242, 88, 132, 262, 75, 190, 233, 204, 236, 287, 202, 107, 136, 277, 286, 54, 293, 246, 141, 105, 160, 52, 267, 49, 100, 301, 58, 94, 182, 159, 85, 284, 217, 155, 289, 187, 124, 270, 158, 157, 215, 216, 140, 13, 298, 91, 188, 189, 226, 11, 264, 97, 9, 70, 294, 64, 290, 214, 288, 101, 299, 65, 123, 174, 257, 297, 283, 263, 271, 176, 120, 3, 180, 168, 103, 61, 14, 127, 260, 296, 67, 205, 96, 243, 121, 175, 73, 72, 15, 237, 244, 99, 255, 183, 251, 278, 148, 254, 109, 86, 133, 23, 83, 38, 161, 37, 185, 213, 116, 12, 223, 240, 282, 172, 59, 210, 39, 56, 206, 110, 60, 164, 218, 134, 151, 163, 268, 126, 179, 239, 177, 269, 207, 152, 10, 68, 173, 279, 300, 84, 28, 98, 106, 280, 276, 142, 119, 194, 199, 198, 125, 55, 227, 138, 258, 19, 197, 166, 82, 18, 102, 135, 201, 219, 181, 144, 53, 74, 113, 50, 5, 221, 245, 90, 259, 281, 29, 156, 275, 89, 16, 285, 238, 20, 71, 41, 195, 114, 47, 77, 274, 154, 122, 32, 252, 104, 139, 292, 192, 145, 249, 76, 229, 196, 266, 26, 149, 241, 48, 43, 45, 51, 92, 24, 171, 2, 108, 225, 131, 273, 211, 112, 81, 184, 137, 228, 27, 186, 212, 34, 111, 69, 230, 128, 232, 44, 63, 36, 250, 153, 62, 80, 93, 33, 222, 7, 42, 143, 231, 31, 78, 17, 248, 220, 46, 209, 22, 200, 235, 8, 146, 253, 115, 295, 208, 170, 40, 265, 150, 66, 247, 79, 162, 169, 117, 87, 147, 167, 4, 234, 95, 6, 224, 261, 272, 291, 178, 203, 35, 256, 118, 25, 193, 165, 191, 129, 130 } } } } }, 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 { "39", "1 -0.34", "10 0.36", "11 0.14", "12 0.14", "13 0.57", "14 -0.14", "15 -0.14", "17 0.57", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.82", "29 0.82", "3 -0.34", "31 0.3", "39 0.37", "4 -0.34", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.37", "6 -0.57", "7 -0.73", "8 -0.73", "9 0.06" } }, { 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 { 11, 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 { "7", "1 16 hydrophobe", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 14 18 19 22 24 25 rings", "6 15 20 21 23 26 27 rings" } } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }