PC-Compounds ::= { { id { id cid 24818332 }, 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 }, element { s, o, o, o, o, o, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31 }, aid2 { 11, 27, 10, 30, 16, 17, 14, 32, 56, 32, 9, 10, 11, 9, 12, 14, 33, 13, 34, 35, 13, 36, 37, 19, 18, 20, 22, 18, 23, 21, 38, 39, 40, 20, 41, 42, 25, 26, 24, 43, 24, 44, 45, 28, 46, 29, 47, 32, 48, 49, 31, 50, 31, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 14, lbottom 41, right 20, rtop 42, rbottom 15, 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, 52, 53, 54, 55, 56 }, conformers { { x { { 2757, 10, -3 }, { 58143, 10, -4 }, { -39291, 10, -4 }, { 30376, 10, -4 }, { -746, 10, -3 }, { 4137, 10, -4 }, { 38616, 10, -4 }, { 33917, 10, -4 }, { 30512, 10, -4 }, { 50125, 10, -4 }, { 3482, 10, -3 }, { 45427, 10, -4 }, { 5353, 10, -3 }, { 25494, 10, -4 }, { -11858, 10, -4 }, { -32524, 10, -4 }, { -3171, 10, -3 }, { -18781, 10, -4 }, { 10755, 10, -4 }, { 2659, 10, -4 }, { -40927, 10, -4 }, { -18676, 10, -4 }, { -39341, 10, -4 }, { -32417, 10, -4 }, { -43369, 10, -4 }, { -47058, 10, -4 }, { 10843, 10, -4 }, { -51938, 10, -4 }, { -55629, 10, -4 }, { 69703, 10, -4 }, { -58067, 10, -4 }, { 2422, 10, -4 }, { 21821, 10, -4 }, { 43726, 10, -4 }, { 27923, 10, -4 }, { 48209, 10, -4 }, { 62296, 10, -4 }, { -24058, 10, -4 }, { -26878, 10, -4 }, { -13325, 10, -4 }, { 7003, 10, -4 }, { 6734, 10, -4 }, { -13443, 10, -4 }, { -50045, 10, -4 }, { -37727, 10, -4 }, { -38668, 10, -4 }, { -45258, 10, -4 }, { 6217, 10, -4 }, { 11252, 10, -4 }, { -53841, 10, -4 }, { -60407, 10, -4 }, { 67018, 10, -4 }, { 76682, 10, -4 }, { 74902, 10, -4 }, { -64741, 10, -4 }, { -12957, 10, -4 } }, y { { 31985, 10, -4 }, { 18859, 10, -4 }, { -1123, 10, -3 }, { -37543, 10, -4 }, { 30448, 10, -4 }, { 47973, 10, -4 }, { 6741, 10, -4 }, { -14702, 10, -4 }, { -4555, 10, -4 }, { 7888, 10, -4 }, { 17511, 10, -4 }, { -13554, 10, -4 }, { -2261, 10, -4 }, { -26499, 10, -4 }, { -35429, 10, -4 }, { -23019, 10, -4 }, { 416, 10, -4 }, { -23342, 10, -4 }, { -25109, 10, -4 }, { -35778, 10, -4 }, { 1224, 10, -3 }, { -47192, 10, -4 }, { -34783, 10, -4 }, { -46869, 10, -4 }, { 19797, 10, -4 }, { 15674, 10, -4 }, { 25551, 10, -4 }, { 30788, 10, -4 }, { 26665, 10, -4 }, { 19206, 10, -4 }, { 34221, 10, -4 }, { 35901, 10, -4 }, { -5355, 10, -4 }, { 20839, 10, -4 }, { 13849, 10, -4 }, { -21348, 10, -4 }, { -2058, 10, -4 }, { 235, 10, -3 }, { -637, 10, -4 }, { -14402, 10, -4 }, { -15224, 10, -4 }, { -456, 10, -2 }, { -567, 10, -2 }, { -34593, 10, -4 }, { -56026, 10, -4 }, { 17214, 10, -4 }, { 9856, 10, -4 }, { 23122, 10, -4 }, { 16648, 10, -4 }, { 3667, 10, -3 }, { 29337, 10, -4 }, { 19366, 10, -4 }, { 11118, 10, -4 }, { 28613, 10, -4 }, { 42777, 10, -4 }, { 37303, 10, -4 } }, z { { -8978, 10, -4 }, { -821, 10, -4 }, { -1625, 10, -4 }, { 6482, 10, -4 }, { 7756, 10, -4 }, { -901, 10, -4 }, { -7636, 10, -4 }, { 2456, 10, -4 }, { -649, 10, -3 }, { 163, 10, -4 }, { -17255, 10, -4 }, { 10254, 10, -4 }, { 9107, 10, -4 }, { 3646, 10, -4 }, { -726, 10, -4 }, { -2351, 10, -4 }, { 1609, 10, -4 }, { 2, 10, -3 }, { 1059, 10, -4 }, { 1778, 10, -4 }, { 2237, 10, -4 }, { -3845, 10, -4 }, { -5469, 10, -4 }, { -6216, 10, -4 }, { -9232, 10, -4 }, { 14287, 10, -4 }, { -6668, 10, -4 }, { -865, 10, -3 }, { 14868, 10, -4 }, { 7522, 10, -4 }, { 3398, 10, -4 }, { 221, 10, -4 }, { -12957, 10, -4 }, { -22716, 10, -4 }, { -24949, 10, -4 }, { 17303, 10, -4 }, { 15488, 10, -4 }, { -6028, 10, -4 }, { 11414, 10, -4 }, { 2722, 10, -4 }, { -1213, 10, -4 }, { 4046, 10, -4 }, { -4484, 10, -4 }, { -7327, 10, -4 }, { -8648, 10, -4 }, { -18684, 10, -4 }, { 23289, 10, -4 }, { -16272, 10, -4 }, { -337, 10, -4 }, { -17579, 10, -4 }, { 24247, 10, -4 }, { 1814, 10, -3 }, { 5097, 10, -4 }, { 5426, 10, -4 }, { 3851, 10, -4 }, { 12118, 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 "017AB29C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1064249, 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 { 45732, 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 { "10439779 11 18339632434481923992", "10675989 125 17833830474230386237", "10864689 126 18339367340679746524", "10937287 8 18340487747408190051", "12107183 9 18263350405318228914", "12677640 9 18340486764049713021", "12978246 48 18409173216249411131", "13560911 43 17975125758056251898", "1361 2 18194403286487540609", "14117953 113 18122063100506851782", "14251764 75 18340772520766179979", "14394314 77 18340771438208445041", "14466204 15 18265328594329258690", "14725015 67 17980759659963519987", "14790565 3 18125161529070207505", "14932702 115 18202284714468096112", "15250474 111 18263928893871989637", "15297060 5 18202005395749629714", "15320467 1 18266176330040625605", "15483637 11 18337673138746405821", "16067690 210 16414649158944806505", "161222 619 18048063816959737683", "19309040 13 17775005622838885063", "20764821 26 18335696139620119333", "3388396 114 17261022741476916597", "4144715 1 18335707191183804450", "463206 1 18408608062804232792", "5047190 36 18261689081549579869", "6058803 2 18265031618136329306", "6371009 1 18192138524372995686", "653340 110 18195803200938995504", "9961470 85 18269835320144350410" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63305, 10, -2 }, { 1476, 10, -2 }, { 783, 10, -2 }, { 112, 10, -2 }, { 445, 10, -2 }, { 342, 10, -2 }, { -2, 10, -2 }, { -1096, 10, -2 }, { -277, 10, -2 }, { -706, 10, -2 }, { 7, 10, -1 }, { -6, 10, -2 }, { -6, 10, -1 }, { -238, 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 { 1337765, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 87, 21, 160, 78, 178, 173, 159, 137, 42, 172, 20, 121, 123, 58, 133, 80, 99, 186, 35, 68, 44, 190, 109, 49, 83, 40, 175, 148, 177, 165, 22, 15, 60, 52, 95, 51, 101, 76, 112, 125, 153, 132, 127, 71, 179, 129, 93, 59, 184, 117, 151, 46, 23, 176, 138, 25, 62, 119, 154, 158, 168, 170, 84, 63, 33, 169, 131, 185, 140, 11, 39, 108, 146, 54, 43, 182, 88, 75, 166, 149, 183, 126, 53, 55, 69, 189, 161, 13, 111, 164, 143, 24, 107, 56, 18, 91, 106, 32, 155, 19, 174, 31, 120, 66, 180, 147, 64, 26, 94, 72, 115, 28, 187, 105, 2, 136, 141, 122, 144, 85, 70, 50, 74, 65, 102, 157, 89, 139, 79, 100, 124, 134, 181, 188, 167, 110, 77, 145, 17, 7, 90, 4, 48, 38, 98, 118, 30, 103, 116, 156, 41, 142, 45, 104, 57, 67, 8, 37, 36, 34, 96, 12, 163, 82, 135, 150, 10, 27, 81, 47, 29, 92, 128, 97, 152, 162, 5, 130, 16, 3, 61, 171, 114, 73, 113, 9, 86, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "47", "1 -0.46", "10 0.08", "11 0.37", "12 -0.15", "13 -0.15", "14 0.47", "15 0.03", "16 0.08", "17 0.42", "18 -0.15", "19 -0.14", "2 -0.36", "20 -0.18", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.29", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 -0.15", "32 0.66", "33 0.15", "36 0.15", "37 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.65", "50 0.15", "51 0.15", "55 0.15", "56 0.5", "6 -0.57", "7 -0.14", "8 0.09", "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 { 11, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 5 6 32 anion", "6 15 16 18 22 23 24 rings", "6 21 25 26 28 29 31 rings", "6 7 8 9 10 12 13 rings" } } }, count { heavy-atom 32, 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 } } }