PC-Compounds ::= { { id { id cid 133226 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 6, 40, 23, 55, 23, 5, 6, 24, 25, 7, 26, 27, 8, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 35, 12, 14, 36, 37, 15, 38, 39, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 9, ltop 7, lbottom 34, right 10, rtop 13, rbottom 35, parity any, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 17, rbottom 49, parity any, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 19, rbottom 52, parity any, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 19, rbottom 54, parity any, 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, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { -7115, 10, -4 }, { -12622, 10, -4 }, { -27411, 10, -4 }, { 14738, 10, -4 }, { 2249, 10, -3 }, { 731, 10, -4 }, { 36628, 10, -4 }, { -6526, 10, -4 }, { 36689, 10, -4 }, { 42287, 10, -4 }, { -3833, 10, -3 }, { -4383, 10, -3 }, { 43023, 10, -4 }, { -27545, 10, -4 }, { -33375, 10, -4 }, { 36064, 10, -4 }, { -19429, 10, -4 }, { -29771, 10, -4 }, { 16181, 10, -4 }, { 23111, 10, -4 }, { -801, 10, -3 }, { 4734, 10, -4 }, { -22712, 10, -4 }, { 20447, 10, -4 }, { 13743, 10, -4 }, { 16894, 10, -4 }, { 23279, 10, -4 }, { 1463, 10, -4 }, { 41656, 10, -4 }, { 42433, 10, -4 }, { -1664, 10, -3 }, { -115, 10, -3 }, { -7609, 10, -4 }, { 31982, 10, -4 }, { 47026, 10, -4 }, { -46686, 10, -4 }, { -34352, 10, -4 }, { -5168, 10, -3 }, { -48658, 10, -4 }, { -15732, 10, -4 }, { 53584, 10, -4 }, { 39026, 10, -4 }, { -18902, 10, -4 }, { -31533, 10, -4 }, { -28689, 10, -4 }, { 42001, 10, -4 }, { -15816, 10, -4 }, { -24144, 10, -4 }, { -34599, 10, -4 }, { 23112, 10, -4 }, { 1272, 10, -3 }, { 1721, 10, -3 }, { -10377, 10, -4 }, { 7135, 10, -4 }, { -9582, 10, -4 } }, y { { -26751, 10, -4 }, { -19068, 10, -4 }, { -30986, 10, -4 }, { -18926, 10, -4 }, { -29922, 10, -4 }, { -23458, 10, -4 }, { -25673, 10, -4 }, { -12386, 10, -4 }, { -14284, 10, -4 }, { -2324, 10, -4 }, { -8697, 10, -4 }, { 4532, 10, -4 }, { 9492, 10, -4 }, { -6883, 10, -4 }, { 13004, 10, -4 }, { 21883, 10, -4 }, { 33691, 10, -4 }, { 25179, 10, -4 }, { 36917, 10, -4 }, { 24523, 10, -4 }, { 3688, 10, -3 }, { 33496, 10, -4 }, { -20239, 10, -4 }, { -15765, 10, -4 }, { -10216, 10, -4 }, { -33054, 10, -4 }, { -38733, 10, -4 }, { -32387, 10, -4 }, { -34225, 10, -4 }, { -23158, 10, -4 }, { -1556, 10, -3 }, { -96, 10, -2 }, { -3475, 10, -4 }, { -16054, 10, -4 }, { -799, 10, -4 }, { -14464, 10, -4 }, { -14645, 10, -4 }, { 2369, 10, -4 }, { 10032, 10, -4 }, { -29957, 10, -4 }, { 11908, 10, -4 }, { 6683, 10, -4 }, { -1585, 10, -4 }, { -1226, 10, -4 }, { 8874, 10, -4 }, { 28852, 10, -4 }, { 28886, 10, -4 }, { 431, 10, -2 }, { 29335, 10, -4 }, { 43436, 10, -4 }, { 42591, 10, -4 }, { 17494, 10, -4 }, { 4241, 10, -3 }, { 28122, 10, -4 }, { -27809, 10, -4 } }, z { { 9121, 10, -4 }, { -27973, 10, -4 }, { -15482, 10, -4 }, { 16262, 10, -4 }, { 8862, 10, -4 }, { 20544, 10, -4 }, { 4699, 10, -4 }, { 28067, 10, -4 }, { -5095, 10, -4 }, { -2659, 10, -4 }, { -3294, 10, -4 }, { 2117, 10, -4 }, { -11988, 10, -4 }, { -13941, 10, -4 }, { 8781, 10, -4 }, { -7153, 10, -4 }, { 11212, 10, -4 }, { 445, 10, -3 }, { -4603, 10, -4 }, { -9447, 10, -4 }, { 2011, 10, -4 }, { 4492, 10, -4 }, { -18983, 10, -4 }, { 25075, 10, -4 }, { 967, 10, -3 }, { -4, 10, -3 }, { 15349, 10, -4 }, { 26853, 10, -4 }, { 25, 10, -4 }, { 13659, 10, -4 }, { 30826, 10, -4 }, { 3718, 10, -3 }, { 21792, 10, -4 }, { -14733, 10, -4 }, { 7029, 10, -4 }, { -7464, 10, -4 }, { 5032, 10, -4 }, { 9464, 10, -4 }, { -6056, 10, -4 }, { 12287, 10, -4 }, { -13706, 10, -4 }, { -21821, 10, -4 }, { -9801, 10, -4 }, { -22428, 10, -4 }, { 17671, 10, -4 }, { -1288, 10, -4 }, { 20388, 10, -4 }, { 14288, 10, -4 }, { -4366, 10, -4 }, { 848, 10, -4 }, { -13324, 10, -4 }, { -15287, 10, -4 }, { -7052, 10, -4 }, { 1364, 10, -3 }, { -31224, 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 "0002086A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 90884, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 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 { "12100795 323 16754645397188251625", "12539773 59 17987263090900662121", "14123250 116 18335701701481837822", "14279260 333 18262525776329889094", "15322534 239 18264499536554657164", "15403338 16 17897728665566547761", "16993438 75 15528532302808527609", "17977149 70 17045996217753036022", "19026451 147 17839710962572956783", "19930381 70 16971952372944032415", "20764821 26 17975425925015386584", "238 59 17691681608034194182", "4283 87 18336830784286468328", "463206 1 18411987987259856328", "6422251 121 17906449184292078631" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45572, 10, -2 }, { 829, 10, -2 }, { 591, 10, -2 }, { 219, 10, -2 }, { 204, 10, -2 }, { 327, 10, -2 }, { -5, 10, -2 }, { -3, 10, -1 }, { -198, 10, -2 }, { 59, 10, -2 }, { 38, 10, -2 }, { -101, 10, -2 }, { -216, 10, -2 }, { -321, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 860273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2797, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 144, 164, 73, 48, 42, 74, 118, 54, 69, 30, 147, 141, 87, 78, 159, 37, 102, 31, 62, 27, 113, 160, 168, 39, 3, 139, 117, 40, 96, 105, 55, 7, 24, 120, 101, 111, 107, 93, 170, 145, 56, 154, 100, 90, 33, 72, 38, 23, 53, 5, 99, 151, 121, 32, 165, 85, 95, 21, 61, 162, 135, 22, 123, 4, 46, 114, 35, 36, 2, 71, 161, 133, 66, 47, 60, 172, 173, 83, 127, 16, 19, 152, 91, 6, 77, 106, 169, 89, 109, 81, 25, 51, 76, 125, 116, 148, 130, 142, 26, 68, 86, 59, 155, 9, 45, 108, 8, 15, 143, 29, 10, 75, 82, 131, 20, 129, 132, 98, 94, 43, 104, 115, 103, 128, 34, 124, 156, 166, 14, 112, 110, 70, 97, 80, 50, 140, 49, 58, 136, 84, 67, 11, 163, 134, 79, 150, 88, 63, 64, 171, 158, 167, 126, 146, 149, 153, 44, 138, 17, 157, 28, 41, 122, 137, 119, 57, 18, 65, 92, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "34 0.15", "35 0.15", "40 0.4", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "6 0.28", "7 0.14", "9 -0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 14, 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 { "7", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe", "4 4 5 7 9 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers 1 } } }