PC-Compounds ::= { { id { id cid 60360704 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 10, 17, 20, 18, 21, 19, 22, 7, 10, 11, 7, 8, 23, 24, 25, 26, 9, 27, 28, 29, 30, 31, 13, 32, 33, 34, 14, 15, 16, 14, 35, 36, 18, 37, 17, 38, 19, 19, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { 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, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 10, lbottom 35, right 14, rtop 36, rbottom 12, parity opposite, type planar } }, 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 }, conformers { { x { { 26322, 10, -4 }, { -21315, 10, -4 }, { -45535, 10, -4 }, { -45425, 10, -4 }, { 39188, 10, -4 }, { 43146, 10, -4 }, { 4046, 10, -3 }, { 44212, 10, -4 }, { 55898, 10, -4 }, { 27232, 10, -4 }, { 51524, 10, -4 }, { -961, 10, -3 }, { 14996, 10, -4 }, { 3094, 10, -4 }, { -21734, 10, -4 }, { -9517, 10, -4 }, { -21545, 10, -4 }, { -33763, 10, -4 }, { -33669, 10, -4 }, { -8502, 10, -4 }, { -44744, 10, -4 }, { -50714, 10, -4 }, { 5238, 10, -3 }, { 35153, 10, -4 }, { 31424, 10, -4 }, { 48591, 10, -4 }, { 45645, 10, -4 }, { 34896, 10, -4 }, { 54127, 10, -4 }, { 57341, 10, -4 }, { 65199, 10, -4 }, { 5515, 10, -3 }, { 50006, 10, -4 }, { 58992, 10, -4 }, { 16083, 10, -4 }, { 2389, 10, -4 }, { -21231, 10, -4 }, { 19, 10, -4 }, { -2626, 10, -4 }, { -3122, 10, -4 }, { -10219, 10, -4 }, { -40182, 10, -4 }, { -39771, 10, -4 }, { -55016, 10, -4 }, { -60071, 10, -4 }, { -43751, 10, -4 }, { -52827, 10, -4 } }, y { { -30817, 10, -4 }, { 26613, 10, -4 }, { -14602, 10, -4 }, { 13052, 10, -4 }, { -12083, 10, -4 }, { 10239, 10, -4 }, { 2248, 10, -4 }, { 25279, 10, -4 }, { 28496, 10, -4 }, { -18675, 10, -4 }, { -19768, 10, -4 }, { -7973, 10, -4 }, { -10147, 10, -4 }, { -15434, 10, -4 }, { -14838, 10, -4 }, { 5955, 10, -4 }, { 13015, 10, -4 }, { -7778, 10, -4 }, { 6149, 10, -4 }, { 32851, 10, -4 }, { -28822, 10, -4 }, { 1704, 10, -3 }, { 669, 10, -3 }, { 8515, 10, -4 }, { 594, 10, -3 }, { 3522, 10, -4 }, { 30442, 10, -4 }, { 29059, 10, -4 }, { 25011, 10, -4 }, { 3934, 10, -3 }, { 24039, 10, -4 }, { -19217, 10, -4 }, { -30268, 10, -4 }, { -15495, 10, -4 }, { 67, 10, -4 }, { -25859, 10, -4 }, { -25662, 10, -4 }, { 11012, 10, -4 }, { 30994, 10, -4 }, { 30107, 10, -4 }, { 43656, 10, -4 }, { -33117, 10, -4 }, { -32094, 10, -4 }, { -32592, 10, -4 }, { 2242, 10, -3 }, { 23726, 10, -4 }, { 8291, 10, -4 } }, z { { 3157, 10, -4 }, { -3118, 10, -4 }, { -254, 10, -4 }, { -1813, 10, -4 }, { -1706, 10, -4 }, { 8415, 10, -4 }, { -4293, 10, -4 }, { 579, 10, -3 }, { -3395, 10, -4 }, { 1288, 10, -4 }, { -2753, 10, -4 }, { -1454, 10, -4 }, { 1874, 10, -4 }, { -1339, 10, -4 }, { -789, 10, -4 }, { -2236, 10, -4 }, { -2355, 10, -4 }, { -907, 10, -4 }, { -1692, 10, -4 }, { -3762, 10, -4 }, { 527, 10, -4 }, { 10814, 10, -4 }, { 1316, 10, -3 }, { 15715, 10, -4 }, { -9254, 10, -4 }, { -11525, 10, -4 }, { 15352, 10, -4 }, { 143, 10, -3 }, { -13611, 10, -4 }, { -3893, 10, -4 }, { 271, 10, -4 }, { -13061, 10, -4 }, { -127, 10, -4 }, { 3999, 10, -4 }, { 5243, 10, -4 }, { -4359, 10, -4 }, { -176, 10, -4 }, { -3042, 10, -4 }, { 5295, 10, -4 }, { -12901, 10, -4 }, { -4241, 10, -4 }, { -8457, 10, -4 }, { 9723, 10, -4 }, { 972, 10, -4 }, { 9063, 10, -4 }, { 15973, 10, -4 }, { 17045, 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 "039908000000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822752, 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 { 30457, 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 { "10498660 4 18408600366396625844", "10670039 82 18261965141321519324", "11405975 8 18339359665198661762", "11595378 159 17313658240168215840", "12107183 9 17108745354829357770", "13140716 1 18410862023555751411", "13402501 40 18269270347820774944", "14257110 125 18191305086660277252", "14790565 3 18051697642628781945", "14849402 71 18260266348764237296", "15196674 1 18411418423172232828", "15927050 60 16753537707958847916", "15961568 22 18262236737530551060", "17844677 252 18341901783205387506", "19611394 137 17608942215641012818", "19930381 70 18337949099333891664", "20645477 56 18263084306196992535", "21065198 57 18267019466581250166", "21623110 236 18411703201137569521", "21652331 79 18337390444099443772", "23557571 272 18342186565306890391", "23559900 14 18268707212798644222", "245318 6 17316495191070130580", "350125 39 18410294679940281604", "4214541 1 18338797797503119678", "46194498 28 18059306413637783414", "474 4 17822015354327573070", "5104073 3 18408323280618107490", "67856867 119 18334849503320146786", "7097593 13 17465928377033214658", "7808743 9 18050000288980724064", "9709674 26 18197498411498632287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 1281, 10, -2 }, { 398, 10, -2 }, { 75, 10, -2 }, { 563, 10, -2 }, { 98, 10, -2 }, { 9, 10, -2 }, { 23, 10, -1 }, { 104, 10, -2 }, { 139, 10, -2 }, { -2, 10, -2 }, { 3, 10, -2 }, { 21, 10, -2 }, { -4, 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 { 855353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2507, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 9, 191, 117, 113, 23, 120, 190, 116, 19, 107, 183, 97, 22, 128, 134, 33, 155, 158, 5, 48, 92, 163, 98, 29, 8, 192, 109, 1, 148, 4, 143, 133, 123, 151, 175, 169, 12, 160, 18, 142, 182, 159, 89, 145, 79, 168, 90, 81, 100, 68, 102, 16, 189, 185, 103, 157, 91, 11, 110, 171, 126, 194, 162, 94, 2, 50, 114, 101, 137, 135, 26, 187, 6, 122, 17, 124, 153, 136, 140, 32, 130, 129, 152, 184, 41, 193, 156, 13, 118, 57, 71, 93, 7, 73, 125, 172, 31, 34, 132, 77, 149, 181, 59, 40, 144, 3, 115, 70, 99, 80, 161, 66, 47, 95, 108, 173, 146, 88, 21, 176, 76, 138, 51, 44, 139, 84, 63, 150, 20, 127, 164, 85, 166, 86, 42, 106, 104, 67, 83, 121, 52, 82, 64, 141, 179, 15, 131, 112, 174, 27, 188, 55, 65, 39, 154, 14, 54, 87, 56, 165, 30, 62, 46, 53, 167, 28, 78, 111, 45, 61, 58, 37, 49, 60, 38, 24, 147, 119, 75, 105, 25, 96, 178, 177, 35, 74, 36, 72, 186, 170, 69, 180, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "10 0.62", "11 0.3", "12 0.03", "13 -0.14", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.08", "2 -0.36", "20 0.28", "21 0.28", "22 0.28", "3 -0.36", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.66", "7 0.3" } }, { 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 { 9, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "6 12 15 16 17 18 19 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }