PC-Compounds ::= { { id { id cid 52921971 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22 }, aid2 { 7, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 12, 16, 13, 9, 10, 27, 28, 14, 29, 30, 15, 31, 32, 14, 33, 13, 34, 35, 36, 18, 37, 38, 17, 39, 21, 40, 41, 42, 43, 20, 21, 44, 45, 22, 46, 47, 48, 23, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 24, parity clockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 12, right 16, rtop 17, rbottom 39, parity same, type planar }, planar { left 11, ltop 5, lbottom 33, right 14, rtop 9, rbottom 36, parity same, type planar }, planar { left 17, ltop 16, lbottom 40, right 21, rtop 48, rbottom 19, 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, 48, 49, 50, 51 }, conformers { { x { { -46956, 10, -4 }, { 10989, 10, -4 }, { 29284, 10, -4 }, { -27219, 10, -4 }, { -19448, 10, -4 }, { -27671, 10, -4 }, { -42022, 10, -4 }, { 20137, 10, -4 }, { 6111, 10, -4 }, { 29623, 10, -4 }, { -14659, 10, -4 }, { -41388, 10, -4 }, { -50131, 10, -4 }, { -3271, 10, -4 }, { 43721, 10, -4 }, { -17132, 10, -4 }, { -3497, 10, -4 }, { 53258, 10, -4 }, { 21268, 10, -4 }, { 28386, 10, -4 }, { 7048, 10, -4 }, { 22114, 10, -4 }, { 21457, 10, -4 }, { -23869, 10, -4 }, { -11368, 10, -4 }, { -26043, 10, -4 }, { 24114, 10, -4 }, { 19641, 10, -4 }, { 2741, 10, -4 }, { 6705, 10, -4 }, { 25797, 10, -4 }, { 29966, 10, -4 }, { -20956, 10, -4 }, { -44235, 10, -4 }, { -60848, 10, -4 }, { -714, 10, -4 }, { 43467, 10, -4 }, { 47532, 10, -4 }, { -18683, 10, -4 }, { -1563, 10, -4 }, { 53988, 10, -4 }, { 49903, 10, -4 }, { 63275, 10, -4 }, { 21827, 10, -4 }, { 26695, 10, -4 }, { 38828, 10, -4 }, { 28627, 10, -4 }, { 5557, 10, -4 }, { 11998, 10, -4 }, { 27983, 10, -4 }, { 10424, 10, -4 } }, y { { 12276, 10, -4 }, { -28912, 10, -4 }, { -16443, 10, -4 }, { 1773, 10, -4 }, { 14555, 10, -4 }, { -7884, 10, -4 }, { 4601, 10, -4 }, { 25031, 10, -4 }, { 30285, 10, -4 }, { 27165, 10, -4 }, { 20885, 10, -4 }, { -9985, 10, -4 }, { -3, 10, -1 }, { 27896, 10, -4 }, { 22221, 10, -4 }, { -13732, 10, -4 }, { -11423, 10, -4 }, { 24627, 10, -4 }, { -14949, 10, -4 }, { -27751, 10, -4 }, { -17305, 10, -4 }, { -34493, 10, -4 }, { -25439, 10, -4 }, { -3504, 10, -4 }, { 12835, 10, -4 }, { 21863, 10, -4 }, { 30114, 10, -4 }, { 14336, 10, -4 }, { 26258, 10, -4 }, { 41147, 10, -4 }, { 21858, 10, -4 }, { 37829, 10, -4 }, { 20068, 10, -4 }, { -16611, 10, -4 }, { -2722, 10, -4 }, { 32339, 10, -4 }, { 11505, 10, -4 }, { 27363, 10, -4 }, { -20567, 10, -4 }, { -5193, 10, -4 }, { 35297, 10, -4 }, { 1936, 10, -3 }, { 21007, 10, -4 }, { -7296, 10, -4 }, { -10849, 10, -4 }, { -25237, 10, -4 }, { -34964, 10, -4 }, { -23922, 10, -4 }, { -37892, 10, -4 }, { -43315, 10, -4 }, { -23263, 10, -4 } }, z { { -12008, 10, -4 }, { -24399, 10, -4 }, { -19149, 10, -4 }, { -2459, 10, -4 }, { 285, 10, -4 }, { 9092, 10, -4 }, { -3864, 10, -4 }, { -5109, 10, -4 }, { -1986, 10, -4 }, { 6703, 10, -4 }, { -12442, 10, -4 }, { 13009, 10, -4 }, { 5781, 10, -4 }, { -13459, 10, -4 }, { 3477, 10, -4 }, { 14895, 10, -4 }, { 10741, 10, -4 }, { 1507, 10, -3 }, { 12357, 10, -4 }, { 7794, 10, -4 }, { 16585, 10, -4 }, { -443, 10, -3 }, { -16483, 10, -4 }, { -11482, 10, -4 }, { 7347, 10, -4 }, { 5179, 10, -4 }, { -13986, 10, -4 }, { -7499, 10, -4 }, { 7574, 10, -4 }, { -488, 10, -4 }, { 15508, 10, -4 }, { 9246, 10, -4 }, { -21267, 10, -4 }, { 21063, 10, -4 }, { 6632, 10, -4 }, { -23044, 10, -4 }, { 1175, 10, -4 }, { -5423, 10, -4 }, { 23215, 10, -4 }, { 2079, 10, -4 }, { 17403, 10, -4 }, { 24061, 10, -4 }, { 12551, 10, -4 }, { 4544, 10, -4 }, { 20966, 10, -4 }, { 5543, 10, -4 }, { 16058, 10, -4 }, { 25089, 10, -4 }, { -1937, 10, -4 }, { -7213, 10, -4 }, { -32399, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0327867300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 181836, 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 { 40654, 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 { "11524674 6 18127968810021373116", "11578080 2 16010965655266262542", "13402501 40 18333448772634903928", "15006816 218 18187927343304209297", "20600515 1 17110964208201967352", "20642791 35 18044083567487079593", "20905425 154 18260824865509977968", "21141583 151 17831862343831237802", "22182313 1 18040437703056742329", "23557571 272 17905882574630732674", "23559900 14 18114471054332032214", "238918 7 18338232782150230128", "3298306 158 18336269053982206172", "4093350 32 18202002110595357337", "532947 4 18334007303135237417", "59755656 215 18333444340107438848", "6287921 2 18202561748332525394" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 92, 10, -1 }, { 482, 10, -2 }, { 189, 10, -2 }, { 249, 10, -2 }, { 59, 10, -2 }, { -68, 10, -2 }, { -383, 10, -2 }, { 251, 10, -2 }, { -602, 10, -2 }, { -139, 10, -2 }, { -88, 10, -2 }, { 117, 10, -2 }, { 279, 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 { 905031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2689, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 129, 104, 8, 81, 72, 95, 158, 18, 157, 7, 32, 49, 107, 108, 63, 93, 55, 132, 69, 112, 79, 42, 173, 68, 86, 100, 60, 36, 153, 170, 48, 116, 83, 123, 147, 142, 149, 43, 47, 166, 155, 65, 118, 46, 52, 176, 145, 138, 146, 2, 76, 109, 51, 122, 5, 180, 44, 12, 115, 131, 80, 98, 62, 162, 171, 105, 172, 174, 136, 148, 29, 88, 128, 31, 58, 84, 110, 114, 103, 159, 167, 34, 163, 127, 9, 66, 92, 75, 97, 177, 54, 50, 3, 119, 168, 53, 160, 85, 17, 137, 106, 121, 96, 73, 134, 143, 94, 77, 21, 113, 40, 117, 22, 90, 141, 144, 61, 139, 165, 39, 71, 133, 4, 111, 78, 169, 20, 11, 45, 33, 101, 70, 89, 13, 30, 91, 102, 135, 56, 125, 57, 82, 25, 175, 74, 99, 150, 6, 179, 152, 124, 178, 130, 35, 28, 41, 23, 15, 151, 59, 184, 182, 24, 14, 67, 126, 27, 26, 16, 156, 37, 181, 64, 87, 161, 10, 19, 154, 164, 183, 140, 120 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "11 -0.29", "12 -0.15", "13 -0.14", "14 -0.29", "16 -0.15", "17 -0.15", "19 0.14", "2 -0.65", "21 -0.29", "22 0.06", "23 0.66", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 0.2", "40 0.15", "48 0.15", "5 0.14", "51 0.5", "6 -0.14", "7 0.49", "9 0.14" } }, { 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 { 112, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 4 6 7 12 13 rings", "5 8 9 10 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 46 } } }