PC-Compounds ::= { { id { id cid 70557118 }, 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 }, element { cl, cl, cl, o, o, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26, 27, 27, 30, 30, 30 }, aid2 { 23, 24, 29, 14, 20, 19, 21, 22, 28, 25, 30, 19, 12, 12, 28, 15, 15, 16, 19, 16, 17, 18, 31, 18, 32, 33, 23, 24, 28, 34, 35, 25, 36, 37, 26, 27, 38, 39, 29, 40, 29, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -34552, 10, -4 }, { -19097, 10, -4 }, { 4373, 10, -4 }, { -35203, 10, -4 }, { 8176, 10, -4 }, { 4287, 10, -3 }, { 69705, 10, -4 }, { 3293, 10, -4 }, { -20492, 10, -4 }, { -14282, 10, -4 }, { 24664, 10, -4 }, { -19062, 10, -4 }, { -14023, 10, -4 }, { -312, 10, -2 }, { -22998, 10, -4 }, { -18124, 10, -4 }, { -40175, 10, -4 }, { -36074, 10, -4 }, { -272, 10, -4 }, { -2591, 10, -3 }, { 22006, 10, -4 }, { 51456, 10, -4 }, { -24666, 10, -4 }, { -17794, 10, -4 }, { 65715, 10, -4 }, { -15305, 10, -4 }, { -8434, 10, -4 }, { 29639, 10, -4 }, { -7189, 10, -4 }, { 82957, 10, -4 }, { -10923, 10, -4 }, { -50371, 10, -4 }, { -43184, 10, -4 }, { 25888, 10, -4 }, { 23073, 10, -4 }, { 50781, 10, -4 }, { 48289, 10, -4 }, { 72389, 10, -4 }, { 6627, 10, -3 }, { -14318, 10, -4 }, { -2093, 10, -4 }, { 85501, 10, -4 }, { 90039, 10, -4 }, { 83672, 10, -4 } }, y { { 20401, 10, -4 }, { 2031, 10, -3 }, { 53552, 10, -4 }, { 11435, 10, -4 }, { -10494, 10, -4 }, { -1694, 10, -4 }, { -6542, 10, -4 }, { -30361, 10, -4 }, { -47482, 10, -4 }, { -47489, 10, -4 }, { 9187, 10, -4 }, { -41692, 10, -4 }, { -17722, 10, -4 }, { -1517, 10, -4 }, { -28069, 10, -4 }, { -4448, 10, -4 }, { -11863, 10, -4 }, { -25138, 10, -4 }, { -20399, 10, -4 }, { 2133, 10, -3 }, { -11987, 10, -4 }, { 8825, 10, -4 }, { 26338, 10, -4 }, { 26291, 10, -4 }, { 5685, 10, -4 }, { 36304, 10, -4 }, { 36259, 10, -4 }, { -185, 10, -4 }, { 41267, 10, -4 }, { -10103, 10, -4 }, { 3313, 10, -4 }, { -9638, 10, -4 }, { -33093, 10, -4 }, { -21132, 10, -4 }, { -1221, 10, -3 }, { 943, 10, -3 }, { 18325, 10, -4 }, { 13768, 10, -4 }, { 4581, 10, -4 }, { 40214, 10, -4 }, { 40133, 10, -4 }, { -19505, 10, -4 }, { -2416, 10, -4 }, { -1157, 10, -3 } }, z { { -23649, 10, -4 }, { 28484, 10, -4 }, { -6771, 10, -4 }, { 4888, 10, -4 }, { -1315, 10, -4 }, { -2308, 10, -4 }, { 4192, 10, -4 }, { -11865, 10, -4 }, { -10974, 10, -4 }, { 10081, 10, -4 }, { 6801, 10, -4 }, { 49, 10, -4 }, { -143, 10, -3 }, { 3675, 10, -4 }, { 1214, 10, -4 }, { -2, 10, -2 }, { 6321, 10, -4 }, { 5088, 10, -4 }, { -5477, 10, -4 }, { 2148, 10, -4 }, { -4698, 10, -4 }, { 2217, 10, -4 }, { -10812, 10, -4 }, { 12349, 10, -4 }, { -1884, 10, -4 }, { -13569, 10, -4 }, { 9594, 10, -4 }, { 707, 10, -4 }, { -3366, 10, -4 }, { 509, 10, -4 }, { -2542, 10, -4 }, { 9346, 10, -4 }, { 7186, 10, -4 }, { -98, 10, -4 }, { -15591, 10, -4 }, { 13141, 10, -4 }, { -2228, 10, -4 }, { 1297, 10, -4 }, { -12777, 10, -4 }, { -23674, 10, -4 }, { 17541, 10, -4 }, { 5475, 10, -4 }, { 3751, 10, -4 }, { -10311, 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 "04349DBE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 903743, 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 { 45759, 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 { "100830 39 18337671920073205964", "10816530 145 18338242677222046298", "1100329 8 18194690495577933195", "13140716 1 17834972141194580139", "13911987 19 18190726562791528781", "14117953 113 18410578362193157357", "14790565 3 17832988252803509186", "14856354 85 18337400443464246022", "15876981 60 18189620608643756478", "19591789 44 14879756709495869331", "19958102 18 18269558235335918366", "20101258 96 18047479099241914154", "22956985 138 17110163166251493714", "23559900 14 17766550631935640627", "25019877 29 17274555299127989287", "3504750 166 18339067256063649982", "4409770 3 18408597050586655071", "469060 322 18337972145895936865", "57527358 35 15360484599651066853", "9981440 41 18046898282482926441" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57106, 10, -2 }, { 1166, 10, -2 }, { 716, 10, -2 }, { 152, 10, -2 }, { 402, 10, -1 }, { 2, 10, -1 }, { -34, 10, -2 }, { 225, 10, -2 }, { -48, 10, -2 }, { -714, 10, -2 }, { 122, 10, -2 }, { -18, 10, -1 }, { -119, 10, -2 }, { 57, 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 { 1182048, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3281, 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, 109, 56, 78, 55, 140, 159, 126, 84, 97, 12, 116, 157, 9, 41, 31, 8, 125, 113, 143, 35, 79, 3, 20, 161, 100, 45, 134, 47, 136, 70, 171, 124, 151, 33, 152, 44, 29, 65, 108, 107, 50, 144, 119, 18, 6, 168, 128, 16, 5, 4, 87, 118, 132, 83, 53, 57, 77, 90, 173, 110, 120, 27, 7, 15, 68, 14, 58, 153, 22, 21, 137, 85, 170, 38, 60, 101, 32, 133, 89, 73, 43, 34, 64, 11, 112, 129, 71, 163, 80, 48, 111, 127, 96, 123, 115, 2, 105, 69, 104, 149, 81, 39, 158, 146, 102, 92, 166, 51, 91, 167, 26, 156, 36, 106, 30, 52, 121, 114, 67, 72, 24, 99, 28, 150, 75, 23, 172, 138, 88, 164, 93, 66, 142, 63, 37, 94, 86, 122, 42, 162, 98, 59, 103, 169, 54, 160, 46, 139, 141, 62, 165, 10, 25, 40, 145, 95, 147, 154, 82, 135, 61, 74, 131, 117, 148, 49, 155, 76, 130, 13, 17, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 -0.52", "11 -0.57", "12 0.91", "13 0.09", "14 0.08", "15 0.13", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.18", "20 0.08", "21 0.34", "22 0.28", "23 0.18", "24 0.18", "25 0.28", "26 -0.15", "27 -0.15", "28 0.66", "29 0.18", "3 -0.18", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "4 -0.17", "40 0.15", "41 0.15", "5 -0.43", "6 -0.43", "7 -0.56", "8 -0.57", "9 -0.52" } }, { 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 { 11, 10, 0 } }, { 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 { "9", "1 10 acceptor", "1 11 acceptor", "1 4 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "6 13 14 15 16 17 18 rings", "6 20 23 24 26 27 29 rings" } } }, count { heavy-atom 30, 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 1 } } }