PC-Compounds ::= { { id { id cid 11782605 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 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, 23, 24, 24, 24 }, aid2 { 6, 43, 22, 24, 22, 5, 6, 25, 26, 7, 27, 28, 8, 29, 9, 30, 31, 10, 32, 33, 34, 35, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 22, 44, 45, 18, 46, 20, 47, 18, 21, 48, 49, 50, 20, 23, 51, 52, 53, 23, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 8, below 29, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 32, right 10, rtop 13, rbottom 36, parity same, type planar }, planar { left 15, ltop 12, lbottom 46, right 18, rtop 17, rbottom 50, parity same, type planar }, planar { left 16, ltop 13, lbottom 47, right 20, rtop 19, rbottom 53, parity same, type planar }, planar { left 21, ltop 17, lbottom 54, right 23, rtop 19, rbottom 55, parity same, 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, 56, 57, 58 }, conformers { { x { { 4, 10, -1 }, { -33456, 10, -4 }, { -31559, 10, -4 }, { 26751, 10, -4 }, { 39224, 10, -4 }, { 15164, 10, -4 }, { 50154, 10, -4 }, { 18736, 10, -4 }, { 62706, 10, -4 }, { 18441, 10, -4 }, { -48516, 10, -4 }, { -35557, 10, -4 }, { 14363, 10, -4 }, { -48716, 10, -4 }, { -34113, 10, -4 }, { 26319, 10, -4 }, { -11548, 10, -4 }, { -23905, 10, -4 }, { 13, 10, -1 }, { 25691, 10, -4 }, { 812, 10, -4 }, { -37027, 10, -4 }, { 11317, 10, -4 }, { -2228, 10, -3 }, { 29378, 10, -4 }, { 23226, 10, -4 }, { 43123, 10, -4 }, { 36571, 10, -4 }, { 1235, 10, -3 }, { 46494, 10, -4 }, { 52683, 10, -4 }, { 21794, 10, -4 }, { 66819, 10, -4 }, { 70373, 10, -4 }, { 6059, 10, -3 }, { 21366, 10, -4 }, { -4955, 10, -3 }, { -57197, 10, -4 }, { -26923, 10, -4 }, { -36063, 10, -4 }, { 6267, 10, -4 }, { 10163, 10, -4 }, { -3435, 10, -4 }, { -57884, 10, -4 }, { -48834, 10, -4 }, { -42261, 10, -4 }, { 35945, 10, -4 }, { -11807, 10, -4 }, { -11436, 10, -4 }, { -2465, 10, -3 }, { 4384, 10, -4 }, { 13734, 10, -4 }, { 34827, 10, -4 }, { 1316, 10, -4 }, { 1945, 10, -3 }, { -13615, 10, -4 }, { -24911, 10, -4 }, { -19782, 10, -4 } }, y { { -19858, 10, -4 }, { -9767, 10, -4 }, { -2154, 10, -3 }, { -13526, 10, -4 }, { -6276, 10, -4 }, { -1395, 10, -3 }, { -5837, 10, -4 }, { -21486, 10, -4 }, { 1027, 10, -4 }, { -16611, 10, -4 }, { -1015, 10, -4 }, { 6014, 10, -4 }, { -2515, 10, -4 }, { -4504, 10, -4 }, { 19207, 10, -4 }, { 6554, 10, -4 }, { 15651, 10, -4 }, { 23325, 10, -4 }, { 26552, 10, -4 }, { 19564, 10, -4 }, { 22252, 10, -4 }, { -13124, 10, -4 }, { 26785, 10, -4 }, { -16921, 10, -4 }, { -23765, 10, -4 }, { -8654, 10, -4 }, { -11309, 10, -4 }, { 3955, 10, -4 }, { -3637, 10, -4 }, { -506, 10, -4 }, { -16024, 10, -4 }, { -31847, 10, -4 }, { -4275, 10, -4 }, { 125, 10, -3 }, { 11345, 10, -4 }, { -23048, 10, -4 }, { -10196, 10, -4 }, { 5262, 10, -4 }, { -524, 10, -4 }, { 8019, 10, -4 }, { 744, 10, -4 }, { -2565, 10, -4 }, { -19962, 10, -4 }, { -10016, 10, -4 }, { 469, 10, -3 }, { 26262, 10, -4 }, { 2496, 10, -4 }, { 5396, 10, -4 }, { 14797, 10, -4 }, { 33337, 10, -4 }, { 22474, 10, -4 }, { 36942, 10, -4 }, { 25452, 10, -4 }, { 2322, 10, -3 }, { 31328, 10, -4 }, { -15964, 10, -4 }, { -27445, 10, -4 }, { -12563, 10, -4 } }, z { { 12426, 10, -4 }, { -16359, 10, -4 }, { 3384, 10, -4 }, { 15839, 10, -4 }, { 10716, 10, -4 }, { 5771, 10, -4 }, { 21401, 10, -4 }, { -6768, 10, -4 }, { 16264, 10, -4 }, { -19271, 10, -4 }, { 1552, 10, -3 }, { 19693, 10, -4 }, { -22455, 10, -4 }, { 634, 10, -4 }, { 12675, 10, -4 }, { -22358, 10, -4 }, { 1284, 10, -4 }, { 4995, 10, -4 }, { -15264, 10, -4 }, { -19138, 10, -4 }, { 6683, 10, -4 }, { -3608, 10, -4 }, { -343, 10, -4 }, { -21719, 10, -4 }, { 18832, 10, -4 }, { 25031, 10, -4 }, { 1795, 10, -4 }, { 7804, 10, -4 }, { 3683, 10, -4 }, { 30253, 10, -4 }, { 24561, 10, -4 }, { -5464, 10, -4 }, { 7615, 10, -4 }, { 24072, 10, -4 }, { 13281, 10, -4 }, { -27523, 10, -4 }, { 21435, 10, -4 }, { 17882, 10, -4 }, { 18309, 10, -4 }, { 30469, 10, -4 }, { -15931, 10, -4 }, { -32595, 10, -4 }, { 616, 10, -3 }, { -174, 10, -3 }, { -533, 10, -3 }, { 14239, 10, -4 }, { -25388, 10, -4 }, { 5057, 10, -4 }, { -9609, 10, -4 }, { 765, 10, -4 }, { -20595, 10, -4 }, { -1873, 10, -3 }, { -19336, 10, -4 }, { 17521, 10, -4 }, { 5303, 10, -4 }, { -15125, 10, -4 }, { -23133, 10, -4 }, { -31429, 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 "00B3C9CD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 169129, 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 { 25371, 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 { "10369192 42 15912753025156815016", "11244481 83 15267069172130458849", "11578080 2 16487268667780139610", "12422481 6 18130219368473036554", "12553582 1 18270415931414632565", "13083527 12 17822296747700418220", "17809404 112 18193545684650212927", "17980427 23 18408882945401321752", "18336668 15 17894625955253516504", "19026451 147 18056179500989009335", "21421861 104 18337405897476411141", "23557571 272 18130796603118425898", "339767 52 18412258428876429385", "469060 322 17751610244920335264", "581034 39 17775279504287250318", "5895379 119 18129401344121278216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4763, 10, -1 }, { 1042, 10, -2 }, { 315, 10, -2 }, { 268, 10, -2 }, { 82, 10, -2 }, { 12, 10, -1 }, { -76, 10, -2 }, { -194, 10, -2 }, { 692, 10, -2 }, { -47, 10, -2 }, { -77, 10, -2 }, { 201, 10, -2 }, { -28, 10, -2 }, { -203, 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 { 90284, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 115, 51, 72, 121, 95, 116, 81, 21, 8, 90, 10, 119, 65, 60, 3, 42, 68, 35, 91, 52, 27, 74, 114, 6, 108, 28, 31, 71, 23, 123, 58, 12, 78, 56, 85, 120, 70, 98, 14, 102, 53, 104, 5, 126, 11, 92, 109, 37, 93, 54, 49, 84, 94, 47, 25, 66, 26, 45, 87, 55, 62, 80, 20, 105, 73, 50, 22, 18, 125, 117, 9, 15, 64, 16, 17, 88, 30, 101, 106, 118, 48, 2, 59, 4, 46, 100, 75, 41, 107, 97, 38, 112, 57, 76, 99, 77, 36, 86, 24, 83, 39, 19, 69, 44, 110, 34, 40, 122, 32, 79, 63, 111, 124, 43, 82, 7, 13, 67, 33, 96, 113, 103, 29, 61 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "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 -0.43", "20 -0.29", "21 -0.29", "22 0.66", "23 -0.29", "24 0.28", "3 -0.57", "32 0.15", "36 0.15", "43 0.4", "46 0.15", "47 0.15", "50 0.15", "53 0.15", "54 0.15", "55 0.15", "6 0.42", "8 -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 { 15, 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 { "5", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 9 hydrophobe", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }