PC-Compounds ::= { { id { id cid 70530751 }, 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 }, element { br, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 20, 8, 14, 17, 21, 17, 6, 7, 9, 12, 13, 8, 23, 10, 11, 24, 11, 25, 26, 27, 28, 29, 17, 30, 15, 16, 18, 31, 19, 32, 20, 33, 20, 34, 22, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 5, lbottom 12, right 13, rtop 17, rbottom 30, 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 }, conformers { { x { { -34595, 10, -4 }, { -27545, 10, -4 }, { 32316, 10, -4 }, { 46948, 10, -4 }, { 8147, 10, -4 }, { 21146, 10, -4 }, { -3737, 10, -4 }, { -15947, 10, -4 }, { 782, 10, -3 }, { -16273, 10, -4 }, { -4388, 10, -4 }, { 30893, 10, -4 }, { 23266, 10, -4 }, { -29149, 10, -4 }, { -25815, 10, -4 }, { -34109, 10, -4 }, { 35745, 10, -4 }, { -27446, 10, -4 }, { -35736, 10, -4 }, { -32406, 10, -4 }, { 43143, 10, -4 }, { 37724, 10, -4 }, { -3372, 10, -4 }, { 16976, 10, -4 }, { -25754, 10, -4 }, { -4645, 10, -4 }, { 2564, 10, -3 }, { 37655, 10, -4 }, { 36877, 10, -4 }, { 15504, 10, -4 }, { -22136, 10, -4 }, { -36717, 10, -4 }, { -24843, 10, -4 }, { -39609, 10, -4 }, { 47966, 10, -4 }, { 50457, 10, -4 }, { 3271, 10, -3 }, { 30259, 10, -4 }, { 45752, 10, -4 } }, y { { -44084, 10, -4 }, { 15098, 10, -4 }, { -1927, 10, -3 }, { -1524, 10, -4 }, { 20666, 10, -4 }, { 13943, 10, -4 }, { 14649, 10, -4 }, { 20966, 10, -4 }, { 33004, 10, -4 }, { 33304, 10, -4 }, { 39322, 10, -4 }, { 21564, 10, -4 }, { 1753, 10, -4 }, { 1582, 10, -4 }, { -3598, 10, -4 }, { -6853, 10, -4 }, { -6098, 10, -4 }, { -17209, 10, -4 }, { -20465, 10, -4 }, { -25644, 10, -4 }, { -28493, 10, -4 }, { -42614, 10, -4 }, { 5174, 10, -4 }, { 37824, 10, -4 }, { 3827, 10, -3 }, { 48922, 10, -4 }, { 2749, 10, -3 }, { 14956, 10, -4 }, { 28379, 10, -4 }, { -3112, 10, -4 }, { 278, 10, -3 }, { -2871, 10, -4 }, { -21078, 10, -4 }, { -269, 10, -2 }, { -26784, 10, -4 }, { -26989, 10, -4 }, { -44415, 10, -4 }, { -44213, 10, -4 }, { -4994, 10, -3 } }, z { { 5318, 10, -4 }, { -5871, 10, -4 }, { 1393, 10, -4 }, { -46, 10, -3 }, { -54, 10, -4 }, { -2567, 10, -4 }, { -4195, 10, -4 }, { -1834, 10, -4 }, { 6448, 10, -4 }, { 4671, 10, -4 }, { 8809, 10, -4 }, { -11132, 10, -4 }, { 2753, 10, -4 }, { -3319, 10, -4 }, { 9196, 10, -4 }, { -13262, 10, -4 }, { 1063, 10, -4 }, { 11773, 10, -4 }, { -10687, 10, -4 }, { 183, 10, -3 }, { -236, 10, -4 }, { 364, 10, -4 }, { -9531, 10, -4 }, { 9786, 10, -4 }, { 6545, 10, -4 }, { 13881, 10, -4 }, { -18712, 10, -4 }, { -16629, 10, -4 }, { -5001, 10, -4 }, { 863, 10, -3 }, { 1719, 10, -3 }, { -23028, 10, -4 }, { 21592, 10, -4 }, { -18544, 10, -4 }, { -9925, 10, -4 }, { 7783, 10, -4 }, { 993, 10, -3 }, { -7486, 10, -4 }, { -85, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "043436BF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692092, 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 { 30447, 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 { "10616163 171 18341052904757672958", "10764073 3 17681871452244153945", "10928967 22 18198354046193017910", "11036077 51 17765715719804070929", "114674 6 17616533299363316979", "12107183 9 18269856332057987915", "12506688 2 18339361971464159052", "12553582 1 18340496680317062913", "12969540 37 18265044919886226436", "13122387 1 16247435142846029806", "1361 2 17113537576412454611", "13631057 29 18412266142922789524", "14659021 117 18193542394790017506", "14844126 61 18193835934034262314", "14863182 85 17326617406451990053", "14866123 147 18125159330162905513", "14916288 52 18410294692055452882", "15110567 62 17761216917881880187", "15352361 1 18410851070824871486", "15635459 17 17685772823935434019", "16719943 64 17617659852174357818", "17859628 97 17473545750524092217", "19930381 70 18121217846859697139", "20775438 99 17692484144449495607", "20775530 9 18410856568372720882", "21285901 2 16957575077917431735", "21315759 227 18188479293814918814", "23559900 14 18264476459358291709", "23728640 28 17980483360580591889", "3421961 26 17979638162819817753", "3737641 26 18194141791503264970", "445580 102 18337112392270008782", "463206 1 18192997238369378842", "5309563 4 18196094558498713511", "6433294 58 18194119852831786350", "7808743 9 12142130136983663555", "9709674 26 18338796702639406340", "9795274 37 18262512705746965898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44108, 10, -2 }, { 875, 10, -2 }, { 64, 10, -1 }, { 103, 10, -2 }, { 133, 10, -2 }, { 313, 10, -2 }, { 8, 10, -2 }, { 1043, 10, -2 }, { 89, 10, -2 }, { 213, 10, -2 }, { -137, 10, -2 }, { -68, 10, -2 }, { -13, 10, -2 }, { 21, 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 { 917437, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2569, 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 { 1, 34, 12, 98, 35, 104, 148, 40, 19, 125, 75, 141, 7, 28, 131, 69, 46, 61, 43, 149, 138, 122, 13, 127, 134, 145, 14, 97, 45, 112, 120, 146, 113, 77, 11, 27, 25, 52, 37, 92, 128, 109, 42, 130, 36, 88, 147, 5, 115, 79, 86, 101, 4, 96, 117, 93, 135, 53, 38, 106, 26, 94, 62, 57, 133, 137, 70, 87, 67, 132, 118, 74, 8, 110, 47, 84, 39, 139, 95, 89, 30, 10, 55, 72, 65, 105, 99, 114, 20, 51, 108, 64, 91, 71, 81, 78, 129, 22, 49, 136, 60, 24, 76, 80, 142, 140, 143, 90, 29, 18, 23, 124, 17, 50, 56, 83, 31, 6, 73, 123, 16, 116, 68, 66, 48, 2, 44, 21, 144, 33, 3, 85, 100, 126, 32, 9, 102, 121, 119, 59, 82, 41, 58, 103, 54, 111, 107, 63, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.11", "10 -0.15", "11 -0.15", "12 0.14", "13 -0.14", "14 0.08", "15 -0.15", "16 -0.15", "17 0.71", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.11", "21 0.28", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.43", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 0.03", "6 -0.17", "7 -0.15", "8 0.08", "9 -0.15" } }, { 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 { 6, 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 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 4 acceptor", "6 14 15 16 18 19 20 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }