PC-Compounds ::= { { id { id cid 68355297 }, 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, 61, 62, 63, 64, 65, 66 }, element { cl, o, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 22, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 35, 14, 47, 15, 48, 19, 20, 56, 24, 57, 23, 31, 61, 32, 17, 29, 30, 32, 62, 63, 14, 15, 17, 40, 14, 16, 18, 41, 42, 19, 20, 21, 22, 43, 23, 44, 19, 24, 26, 25, 27, 28, 45, 46, 26, 25, 31, 32, 33, 49, 35, 36, 50, 51, 52, 53, 54, 55, 34, 34, 58, 59, 37, 38, 60, 39, 64, 39, 65, 66 }, order { single, single, single, single, single, double, single, single, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 14, top 17, bottom 15, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 14, top 18, bottom 16, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 12, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 3, top 12, bottom 19, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 21, bottom 22, below 43, parity any, type tetrahedral }, tetrahedral { center 17, above 10, top 12, bottom 23, below 44, 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, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -38809, 10, -4 }, { -5404, 10, -4 }, { 22194, 10, -4 }, { 5956, 10, -4 }, { 32177, 10, -4 }, { 3831, 10, -4 }, { 37021, 10, -4 }, { 15, 10, -4 }, { 57067, 10, -4 }, { 30694, 10, -4 }, { 41019, 10, -4 }, { 11255, 10, -4 }, { -9762, 10, -4 }, { 1069, 10, -4 }, { 17363, 10, -4 }, { -21244, 10, -4 }, { 22415, 10, -4 }, { -2753, 10, -4 }, { 665, 10, -3 }, { 28837, 10, -4 }, { -18415, 10, -4 }, { -34395, 10, -4 }, { 31798, 10, -4 }, { -3135, 10, -4 }, { -10087, 10, -4 }, { 35187, 10, -4 }, { -24658, 10, -4 }, { -40697, 10, -4 }, { 40772, 10, -4 }, { 2238, 10, -3 }, { -8122, 10, -4 }, { 45589, 10, -4 }, { -22647, 10, -4 }, { -14382, 10, -4 }, { -43045, 10, -4 }, { -4423, 10, -3 }, { -48928, 10, -4 }, { -50114, 10, -4 }, { -52463, 10, -4 }, { 5284, 10, -4 }, { -14274, 10, -4 }, { 6179, 10, -4 }, { -22262, 10, -4 }, { 17814, 10, -4 }, { -41747, 10, -4 }, { -32791, 10, -4 }, { -10126, 10, -4 }, { 27066, 10, -4 }, { -31192, 10, -4 }, { 36435, 10, -4 }, { 48643, 10, -4 }, { 46065, 10, -4 }, { 1636, 10, -3 }, { 15793, 10, -4 }, { 28699, 10, -4 }, { 27973, 10, -4 }, { 769, 10, -3 }, { -27515, 10, -4 }, { -1286, 10, -3 }, { -4271, 10, -3 }, { 43, 10, -4 }, { 31394, 10, -4 }, { 47237, 10, -4 }, { -50827, 10, -4 }, { -52913, 10, -4 }, { -57054, 10, -4 } }, y { { -14459, 10, -4 }, { -15919, 10, -4 }, { -18654, 10, -4 }, { -398, 10, -4 }, { 9026, 10, -4 }, { 27013, 10, -4 }, { -1042, 10, -3 }, { 48797, 10, -4 }, { 6668, 10, -4 }, { -31951, 10, -4 }, { 23015, 10, -4 }, { -16301, 10, -4 }, { -1813, 10, -4 }, { -7633, 10, -4 }, { -8917, 10, -4 }, { 579, 10, -3 }, { -21677, 10, -4 }, { 664, 10, -3 }, { -967, 10, -4 }, { 38, 10, -3 }, { 20615, 10, -4 }, { 426, 10, -3 }, { -10488, 10, -4 }, { 2003, 10, -3 }, { 27549, 10, -4 }, { 167, 10, -4 }, { 27541, 10, -4 }, { -9112, 10, -4 }, { -36865, 10, -4 }, { -42985, 10, -4 }, { 41328, 10, -4 }, { 10071, 10, -4 }, { 41209, 10, -4 }, { 4809, 10, -3 }, { -18171, 10, -4 }, { -12397, 10, -4 }, { -30517, 10, -4 }, { -24743, 10, -4 }, { -33804, 10, -4 }, { -24733, 10, -4 }, { -10385, 10, -4 }, { 381, 10, -4 }, { 1658, 10, -4 }, { -25615, 10, -4 }, { 11751, 10, -4 }, { 6576, 10, -4 }, { -2297, 10, -3 }, { -1413, 10, -3 }, { 22272, 10, -4 }, { -40075, 10, -4 }, { -29499, 10, -4 }, { -45481, 10, -4 }, { -40398, 10, -4 }, { -46926, 10, -4 }, { -51274, 10, -4 }, { 6068, 10, -4 }, { 20833, 10, -4 }, { 46468, 10, -4 }, { 58753, 10, -4 }, { -542, 10, -3 }, { 58036, 10, -4 }, { 25416, 10, -4 }, { 30759, 10, -4 }, { -37688, 10, -4 }, { -27283, 10, -4 }, { -43412, 10, -4 } }, z { { 25947, 10, -4 }, { -17801, 10, -4 }, { 21565, 10, -4 }, { 32153, 10, -4 }, { 18968, 10, -4 }, { 21599, 10, -4 }, { -24382, 10, -4 }, { 7347, 10, -4 }, { -9186, 10, -4 }, { -2888, 10, -4 }, { -628, 10, -3 }, { 33, 10, -4 }, { 1158, 10, -4 }, { -8127, 10, -4 }, { 12281, 10, -4 }, { -6033, 10, -4 }, { -9182, 10, -4 }, { 11317, 10, -4 }, { 19913, 10, -4 }, { 8661, 10, -4 }, { -779, 10, -3 }, { 1817, 10, -4 }, { -13228, 10, -4 }, { 11943, 10, -4 }, { 1262, 10, -4 }, { -3241, 10, -4 }, { -18314, 10, -4 }, { -711, 10, -4 }, { -12279, 10, -4 }, { 1918, 10, -4 }, { -69, 10, -3 }, { -6537, 10, -4 }, { -19995, 10, -4 }, { -11193, 10, -4 }, { 963, 10, -3 }, { -13798, 10, -4 }, { 6886, 10, -4 }, { -16544, 10, -4 }, { -6201, 10, -4 }, { 3725, 10, -4 }, { 6334, 10, -4 }, { -13588, 10, -4 }, { -1613, 10, -3 }, { -18349, 10, -4 }, { -1472, 10, -4 }, { 12388, 10, -4 }, { -13054, 10, -4 }, { 28655, 10, -4 }, { -25227, 10, -4 }, { -21822, 10, -4 }, { -14161, 10, -4 }, { -8023, 10, -4 }, { 1066, 10, -3 }, { -5911, 10, -4 }, { 5348, 10, -4 }, { 27203, 10, -4 }, { 28013, 10, -4 }, { -28153, 10, -4 }, { -12667, 10, -4 }, { -21989, 10, -4 }, { 4317, 10, -4 }, { -411, 10, -3 }, { -8363, 10, -4 }, { 14832, 10, -4 }, { -26726, 10, -4 }, { -8339, 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 "041304E100000001" }, { 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 { 1307522, 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 { 86432, 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 { "10169797 241 17247814261623803851", "10940486 97 17686049501381602890", "11421498 54 18334858341756121958", "11763715 3 18119843306768435703", "12788726 201 18187358835451766083", "133893 2 17976839893248401401", "1361 2 18051981612564493852", "13690498 29 18123775070224329166", "13782708 43 18201726154456943966", "13911987 19 18045521947475422348", "15200665 1 18048323237121250785", "15664445 248 18339357594860634636", "1813 80 18338236076474412239", "20587220 46 15828544895740124383", "20739085 24 17835782463756632375", "20775438 99 17906973393371478437", "23559900 14 18195518191135654478", "340366 18 17615409156250864662", "3737641 26 18271536341957950355", "4017518 198 17187289504952423676", "4409770 3 17909549454921176559", "469060 322 18338809986646640920", "57527585 103 17197438641346927247", "57527585 21 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uintvec, release "2012.05.21" }, value ivec { 1, 6, 25, 17, 13, 23, 14, 10, 22, 3, 18, 20, 24, 15, 9, 8, 12, 16, 19, 11, 5, 21, 4, 7, 2 } } } } }, 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 { "52", "1 -0.18", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.14", "17 0.33", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.14", "23 0.49", "24 0.05", "25 0.03", "26 0.03", "27 -0.15", "28 -0.14", "29 0.27", "3 -0.68", "30 0.27", "31 0.08", "32 0.62", "33 -0.15", "34 -0.15", "35 0.18", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.57", "47 0.4", "48 0.4", "49 0.15", "5 -0.53", "56 0.45", "57 0.45", "58 0.15", "59 0.15", "6 -0.53", "60 0.15", "61 0.45", "62 0.37", "63 0.37", "64 0.15", "65 0.15", "66 0.15", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 46, 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 { "17", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 17 20 23 26 rings", "6 13 16 18 21 24 25 rings", "6 21 25 27 31 33 34 rings", "6 28 35 36 37 38 39 rings" } } }, count { heavy-atom 39, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 420 } } }