PC-Compounds ::= { { id { id cid 636718 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { cl, cl, s, s, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 35, 36, 36, 36, 37, 37, 39, 40, 41, 42, 42, 42 }, aid2 { 27, 27, 28, 39, 33, 40, 16, 34, 20, 23, 24, 38, 21, 71, 26, 41, 23, 34, 38, 41, 28, 37, 33, 35, 17, 18, 43, 23, 25, 44, 19, 45, 46, 22, 47, 48, 21, 28, 49, 29, 30, 27, 50, 51, 26, 31, 32, 52, 53, 54, 33, 55, 36, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 35, 40, 68, 69, 70, 38, 39, 72, 73, 42, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 5, top 18, bottom 17, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 23, bottom 25, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 21, bottom 28, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 9, top 24, bottom 33, below 55, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { -60107, 10, -4 }, { -70094, 10, -4 }, { 21375, 10, -4 }, { 3699, 10, -4 }, { -21175, 10, -4 }, { 446, 10, -4 }, { 35846, 10, -4 }, { 23528, 10, -4 }, { 26955, 10, -4 }, { -11377, 10, -4 }, { -7567, 10, -4 }, { 39313, 10, -4 }, { 9076, 10, -4 }, { 24259, 10, -4 }, { 8052, 10, -4 }, { -28887, 10, -4 }, { -23072, 10, -4 }, { -43295, 10, -4 }, { -48562, 10, -4 }, { 12718, 10, -4 }, { 21412, 10, -4 }, { -63187, 10, -4 }, { -10858, 10, -4 }, { 38566, 10, -4 }, { -32825, 10, -4 }, { 26919, 10, -4 }, { -69529, 10, -4 }, { 19398, 10, -4 }, { 35102, 10, -4 }, { 14545, 10, -4 }, { 39527, 10, -4 }, { 52238, 10, -4 }, { 13347, 10, -4 }, { -10907, 10, -4 }, { -3898, 10, -4 }, { -83824, 10, -4 }, { 29875, 10, -4 }, { 35616, 10, -4 }, { 2912, 10, -3 }, { -788, 10, -3 }, { 1744, 10, -3 }, { 18669, 10, -4 }, { -2838, 10, -3 }, { -19894, 10, -4 }, { -43884, 10, -4 }, { -49829, 10, -4 }, { -47743, 10, -4 }, { -42355, 10, -4 }, { 10457, 10, -4 }, { -69227, 10, -4 }, { -63787, 10, -4 }, { -27719, 10, -4 }, { -40924, 10, -4 }, { -37223, 10, -4 }, { 28372, 10, -4 }, { 41006, 10, -4 }, { 4108, 10, -3 }, { 3423, 10, -3 }, { 20763, 10, -4 }, { 12591, 10, -4 }, { 5057, 10, -4 }, { 30584, 10, -4 }, { 47902, 10, -4 }, { 40984, 10, -4 }, { 55118, 10, -4 }, { 60008, 10, -4 }, { 52286, 10, -4 }, { -84026, 10, -4 }, { -90075, 10, -4 }, { -88578, 10, -4 }, { 14825, 10, -4 }, { 3264, 10, -3 }, { -16765, 10, -4 }, { 28494, 10, -4 }, { 17158, 10, -4 }, { 11, 10, -1 } }, y { { -30075, 10, -4 }, { -17597, 10, -4 }, { 26268, 10, -4 }, { -28208, 10, -4 }, { 4322, 10, -4 }, { 31456, 10, -4 }, { -8234, 10, -4 }, { 30673, 10, -4 }, { -36529, 10, -4 }, { 35485, 10, -4 }, { 1936, 10, -4 }, { -14853, 10, -4 }, { -50096, 10, -4 }, { 14477, 10, -4 }, { -1638, 10, -3 }, { 15021, 10, -4 }, { 28479, 10, -4 }, { 12588, 10, -4 }, { -697, 10, -4 }, { 3652, 10, -3 }, { 41478, 10, -4 }, { -2836, 10, -4 }, { 3216, 10, -3 }, { -20941, 10, -4 }, { 40231, 10, -4 }, { -31081, 10, -4 }, { -16233, 10, -4 }, { 25335, 10, -4 }, { 45913, 10, -4 }, { 52879, 10, -4 }, { -17181, 10, -4 }, { -26561, 10, -4 }, { -24829, 10, -4 }, { -1228, 10, -4 }, { -11396, 10, -4 }, { -17264, 10, -4 }, { 6191, 10, -4 }, { -6642, 10, -4 }, { 11007, 10, -4 }, { -16807, 10, -4 }, { -45981, 10, -4 }, { -50771, 10, -4 }, { 1431, 10, -3 }, { 27542, 10, -4 }, { 12493, 10, -4 }, { 20583, 10, -4 }, { -753, 10, -4 }, { -8889, 10, -4 }, { 44949, 10, -4 }, { 543, 10, -3 }, { -1996, 10, -4 }, { 49702, 10, -4 }, { 3924, 10, -3 }, { 41025, 10, -4 }, { -39436, 10, -4 }, { 37574, 10, -4 }, { 50055, 10, -4 }, { 53612, 10, -4 }, { 56295, 10, -4 }, { 61429, 10, -4 }, { 49657, 10, -4 }, { -11848, 10, -4 }, { -1031, 10, -3 }, { -26, 10, -1 }, { -35044, 10, -4 }, { -18868, 10, -4 }, { -30066, 10, -4 }, { -16707, 10, -4 }, { -9098, 10, -4 }, { -26704, 10, -4 }, { 27656, 10, -4 }, { 6433, 10, -4 }, { -14712, 10, -4 }, { -55301, 10, -4 }, { -42413, 10, -4 }, { -58321, 10, -4 } }, z { { 5041, 10, -4 }, { -1929, 10, -3 }, { -26434, 10, -4 }, { 23858, 10, -4 }, { 5721, 10, -4 }, { 3789, 10, -4 }, { 3802, 10, -4 }, { 1865, 10, -3 }, { -4825, 10, -4 }, { -15617, 10, -4 }, { -12661, 10, -4 }, { -17993, 10, -4 }, { 648, 10, -4 }, { -3736, 10, -4 }, { 1452, 10, -4 }, { -336, 10, -4 }, { 4487, 10, -4 }, { 4076, 10, -4 }, { -1327, 10, -4 }, { -1952, 10, -4 }, { 9549, 10, -4 }, { 286, 10, -3 }, { -3839, 10, -4 }, { 1047, 10, -3 }, { 3578, 10, -4 }, { 8344, 10, -4 }, { -1406, 10, -4 }, { -9367, 10, -4 }, { 4423, 10, -4 }, { 17065, 10, -4 }, { 25392, 10, -4 }, { 6272, 10, -4 }, { 10043, 10, -4 }, { -1313, 10, -4 }, { 6301, 10, -4 }, { 3933, 10, -4 }, { -13351, 10, -4 }, { -9713, 10, -4 }, { -26276, 10, -4 }, { 18383, 10, -4 }, { -7277, 10, -4 }, { -21425, 10, -4 }, { -11278, 10, -4 }, { 14957, 10, -4 }, { 15032, 10, -4 }, { 425, 10, -4 }, { -12253, 10, -4 }, { 2436, 10, -4 }, { -8622, 10, -4 }, { -1125, 10, -4 }, { 138, 10, -2 }, { 5672, 10, -4 }, { 10873, 10, -4 }, { -6425, 10, -4 }, { 15332, 10, -4 }, { 479, 10, -4 }, { 12634, 10, -4 }, { -3314, 10, -4 }, { 25422, 10, -4 }, { 10511, 10, -4 }, { 21498, 10, -4 }, { 28789, 10, -4 }, { 27108, 10, -4 }, { 31715, 10, -4 }, { 12574, 10, -4 }, { 7003, 10, -4 }, { -4087, 10, -4 }, { 14878, 10, -4 }, { 132, 10, -4 }, { 1014, 10, -4 }, { 21773, 10, -4 }, { -35418, 10, -4 }, { 24173, 10, -4 }, { -22963, 10, -4 }, { -28303, 10, -4 }, { -23377, 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 "0009B72E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 819375, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 6091, 10, -2 } }, { 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 18120657096198569717", "11093857 51 17897463888963930940", "11513181 2 18050865320156582094", "12522641 24 18342182202432299697", "12788726 201 18050867532924484468", "131258 38 18189331281918097694", "1361 2 18339928215947601319", "14068700 675 18192155902369454628", "14840074 17 15809499674920338884", "15200665 1 17619069877295222417", "15927050 60 17907857658233182550", "17909252 39 18410858763596316251", "19315092 285 18273497892451176265", "20764821 26 17759243286025433288", "20775438 99 18196080277975093103", "21703447 108 18341889727633478121", "3504750 166 17033296888322355203", "354706 35 18117863189427157564", "463206 1 18047195150490875369", "469060 322 16234238907927216748", "6004065 56 18411135840474001922", "6669772 16 18195521730378753257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 81299, 10, -2 }, { 1311, 10, -2 }, { 82, 10, -1 }, { 216, 10, -2 }, { 351, 10, -1 }, { 147, 10, -2 }, { 51, 10, -2 }, { -819, 10, -2 }, { 111, 10, -2 }, { -752, 10, -2 }, { -7, 10, -1 }, { -208, 10, -2 }, { -41, 10, -2 }, { -32, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1655756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4765, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 49, 18, 60, 16, 58, 56, 45, 57, 17, 32, 42, 15, 61, 51, 34, 54, 19, 21, 25, 43, 55, 35, 44, 63, 62, 50, 13, 11, 24, 48, 29, 36, 20, 46, 26, 12, 37, 23, 47, 38, 5, 31, 27, 8, 30, 41, 33, 40, 22, 7, 14, 53, 28, 39, 6, 2, 52, 9, 4, 3, 59 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.29", "10 -0.57", "11 -0.57", "12 -0.57", "13 -0.57", "14 -0.57", "15 -0.57", "16 0.28", "17 0.06", "2 -0.29", "20 0.46", "21 0.28", "23 0.66", "24 0.28", "26 0.46", "27 0.58", "28 0.2", "3 -0.08", "33 0.2", "34 0.81", "35 0.14", "37 0.14", "38 0.81", "39 -0.11", "4 -0.08", "40 -0.11", "41 0.66", "42 0.06", "5 -0.43", "6 -0.43", "7 -0.43", "71 0.4", "72 0.15", "73 0.15", "8 -0.68", "9 -0.43" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 86, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 15 acceptor", "1 8 acceptor", "1 8 donor", "3 21 29 30 hydrophobe", "3 24 31 32 hydrophobe", "5 3 14 28 37 39 rings", "5 4 15 33 35 40 rings" } } }, count { heavy-atom 42, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }