PC-Compounds ::= { { id { id cid 31416 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 11, 12, 7, 17, 35, 8, 18, 36, 6, 7, 11, 8, 12, 13, 14, 10, 11, 15, 12, 16, 14, 33, 34, 19, 37, 20, 38, 21, 23, 22, 24, 20, 39, 40, 27, 41, 28, 42, 29, 43, 30, 44, 27, 29, 31, 28, 30, 32, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 2672, 10, -3 }, { -26708, 10, -4 }, { 28077, 10, -4 }, { -28083, 10, -4 }, { 6984, 10, -4 }, { -6981, 10, -4 }, { 13962, 10, -4 }, { -13967, 10, -4 }, { 6993, 10, -4 }, { -6972, 10, -4 }, { 14481, 10, -4 }, { -14469, 10, -4 }, { 696, 10, -3 }, { -6974, 10, -4 }, { 1398, 10, -3 }, { -1395, 10, -3 }, { 37059, 10, -4 }, { 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10, -4 }, { 47302, 10, -4 }, { -12616, 10, -4 }, { -12601, 10, -4 }, { 59142, 10, -4 }, { 59146, 10, -4 }, { -1347, 10, -3 }, { -1345, 10, -3 }, { -22061, 10, -4 }, { -22044, 10, -4 }, { -33115, 10, -4 }, { -33092, 10, -4 }, { -23703, 10, -4 }, { -23681, 10, -4 }, { -32294, 10, -4 }, { -32275, 10, -4 }, { -44049, 10, -4 }, { -44037, 10, -4 }, { -22709, 10, -4 }, { -22702, 10, -4 }, { 6066, 10, -4 }, { 6085, 10, -4 }, { 47579, 10, -4 }, { 47598, 10, -4 }, { 68377, 10, -4 }, { 68385, 10, -4 }, { -6201, 10, -4 }, { -6185, 10, -4 }, { -21533, 10, -4 }, { -21523, 10, -4 }, { -24226, 10, -4 }, { -24226, 10, -4 }, { -39525, 10, -4 }, { -39529, 10, -4 }, { -40842, 10, -4 }, { -46822, 10, -4 }, { -53078, 10, -4 }, { -52752, 10, -4 }, { -40818, 10, -4 }, { -47051, 10, -4 } }, z { { 713, 10, -4 }, { 734, 10, -4 }, { 5741, 10, -4 }, { 5724, 10, -4 }, { 325, 10, -3 }, { 325, 10, -3 }, { 5581, 10, -4 }, { 5576, 10, -4 }, { -1636, 10, -4 }, { -1633, 10, -4 }, { 804, 10, -4 }, { 812, 10, -4 }, { 7897, 10, -4 }, { 7893, 10, -4 }, { -3963, 10, -4 }, { -3957, 10, -4 }, { 2475, 10, -4 }, { 2465, 10, -4 }, { -6273, 10, -4 }, { -6271, 10, -4 }, { 8936, 10, -4 }, { 8931, 10, -4 }, { -7245, 10, -4 }, { -7258, 10, -4 }, { -4011, 10, -4 }, { -4013, 10, -4 }, { 5697, 10, -4 }, { 5699, 10, -4 }, { -10482, 10, -4 }, { -10492, 10, -4 }, { -7481, 10, -4 }, { -7463, 10, -4 }, { 10114, 10, -4 }, { 10106, 10, -4 }, { 931, 10, -3 }, { 9288, 10, -4 }, { -4022, 10, -4 }, { -4011, 10, -4 }, { -8077, 10, -4 }, { -8073, 10, -4 }, { 16525, 10, -4 }, { 16528, 10, -4 }, { -12647, 10, -4 }, { -12659, 10, -4 }, { 10796, 10, -4 }, { 10832, 10, -4 }, { -18118, 10, -4 }, { -18102, 10, -4 }, { -15601, 10, -4 }, { 1152, 10, -4 }, { -10648, 10, -4 }, { -1101, 10, -4 }, { -6104, 10, -4 }, { -17939, 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 "00007AB800000001" }, { 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 { 1348396, 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 { 55864, 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 { "10258939 38 18339066134992433474", "10319688 140 18050285070665631663", "10411042 1 18408886234813618147", "10622 236 17628338674740360055", "11014199 57 18409729526183788908", "11135609 149 18268972336871250335", "11297010 23 17760352693500245421", "11331351 85 18341901775184866841", "11411753 3 17914042111721411362", "11488393 25 18120639482363128469", "11763715 3 18263663813075325302", "12107183 9 18342188756726278507", "13690498 29 18267598905441719822", "13757389 114 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}, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3352, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 6, 3, 2, 4, 7, 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 { "48", "1 -0.57", "10 0.09", "11 0.4", "12 0.4", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.1", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.14", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.6", "30 -0.15", "31 0.14", "32 0.14", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.09", "6 0.09", "7 0.1", "8 0.1", "9 0.09" } }, { 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 { 4, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "6 17 21 23 25 27 29 rings", "6 18 22 24 26 28 30 rings", "6 5 6 7 8 13 14 rings", "6 5 6 9 10 11 12 rings", "6 9 10 15 16 19 20 rings" } } }, count { heavy-atom 32, 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 6 } } }