PC-Compounds ::= { { id { id cid 11324555 }, 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, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 31, 15, 32, 33, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, double, 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 8, right 13, rtop 18, rbottom 34, parity same, type planar }, planar { left 11, ltop 5, lbottom 31, right 17, rtop 16, rbottom 41, parity same, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 43, rbottom 14, 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 { { 49125, 10, -4 }, { -44125, 10, -4 }, { -3627, 10, -3 }, { 31163, 10, -4 }, { 22304, 10, -4 }, { 31134, 10, -4 }, { 45644, 10, -4 }, { 45121, 10, -4 }, { -26871, 10, -4 }, { 53553, 10, -4 }, { 23032, 10, -4 }, { -41368, 10, -4 }, { 20946, 10, -4 }, { -17034, 10, -4 }, { -50686, 10, -4 }, { 4137, 10, -4 }, { 15242, 10, -4 }, { 7333, 10, -4 }, { -2853, 10, -4 }, { -9418, 10, -4 }, { -2084, 10, -3 }, { -65032, 10, -4 }, { -34237, 10, -4 }, { 28267, 10, -4 }, { 11811, 10, -4 }, { 2493, 10, -3 }, { 49438, 10, -4 }, { -23775, 10, -4 }, { -2633, 10, -3 }, { 64196, 10, -4 }, { 30789, 10, -4 }, { -41956, 10, -4 }, { -44609, 10, -4 }, { 22773, 10, -4 }, { -17713, 10, -4 }, { -20052, 10, -4 }, { -50323, 10, -4 }, { -4733, 10, -3 }, { 6688, 10, -4 }, { 3264, 10, -4 }, { 16871, 10, -4 }, { 5225, 10, -4 }, { -1084, 10, -4 }, { -8587, 10, -4 }, { -12036, 10, -4 }, { -18498, 10, -4 }, { -21862, 10, -4 }, { -65775, 10, -4 }, { -68814, 10, -4 }, { -71518, 10, -4 }, { -5285, 10, -3 } }, y { { -27183, 10, -4 }, { 2046, 10, -3 }, { 24536, 10, -4 }, { 3544, 10, -4 }, { 10097, 10, -4 }, { -11432, 10, -4 }, { 6938, 10, -4 }, { -15763, 10, -4 }, { -24994, 10, -4 }, { -3695, 10, -4 }, { 25067, 10, -4 }, { -20902, 10, -4 }, { -20008, 10, -4 }, { -20278, 10, -4 }, { -25639, 10, -4 }, { 30346, 10, -4 }, { 34054, 10, -4 }, { -15851, 10, -4 }, { -24486, 10, -4 }, { 28415, 10, -4 }, { 2483, 10, -3 }, { -21263, 10, -4 }, { 23209, 10, -4 }, { 684, 10, -3 }, { 7345, 10, -4 }, { 6136, 10, -4 }, { 17072, 10, -4 }, { -20918, 10, -4 }, { -35923, 10, -4 }, { -3744, 10, -4 }, { 28941, 10, -4 }, { -9989, 10, -4 }, { -25133, 10, -4 }, { -30694, 10, -4 }, { -9374, 10, -4 }, { -24433, 10, -4 }, { -36568, 10, -4 }, { -21597, 10, -4 }, { 21286, 10, -4 }, { 38295, 10, -4 }, { 44629, 10, -4 }, { -536, 10, -3 }, { -35167, 10, -4 }, { 20569, 10, -4 }, { 37608, 10, -4 }, { 15425, 10, -4 }, { 3274, 10, -3 }, { -10351, 10, -4 }, { -25385, 10, -4 }, { -24758, 10, -4 }, { 19558, 10, -4 } }, z { { -2276, 10, -4 }, { 10834, 10, -4 }, { -10059, 10, -4 }, { 2191, 10, -4 }, { -8354, 10, -4 }, { 1485, 10, -4 }, { 55, 10, -4 }, { -1025, 10, -4 }, { -1639, 10, -4 }, { -176, 10, -3 }, { -9446, 10, -4 }, { 1137, 10, -4 }, { 2765, 10, -4 }, { 912, 10, -3 }, { -10026, 10, -4 }, { 616, 10, -3 }, { -3234, 10, -4 }, { 5203, 10, -4 }, { 6481, 10, -4 }, { -78, 10, -3 }, { 8777, 10, -4 }, { -7541, 10, -4 }, { 193, 10, -3 }, { 12247, 10, -4 }, { -7199, 10, -4 }, { -18283, 10, -4 }, { 177, 10, -4 }, { -1135, 10, -3 }, { -2511, 10, -4 }, { -3383, 10, -4 }, { -16029, 10, -4 }, { 2048, 10, -4 }, { 1072, 10, -3 }, { 1918, 10, -4 }, { 10056, 10, -4 }, { 18813, 10, -4 }, { -10791, 10, -4 }, { -19648, 10, -4 }, { 11783, 10, -4 }, { 13674, 10, -4 }, { -5124, 10, -4 }, { 6856, 10, -4 }, { 5425, 10, -4 }, { -8409, 10, -4 }, { -6184, 10, -4 }, { 1388, 10, -3 }, { 16293, 10, -4 }, { -706, 10, -3 }, { 1868, 10, -4 }, { -15635, 10, -4 }, { 6441, 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 "00ACCC8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 186906, 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 { 40655, 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 { "1100329 8 18337959995365085473", "11578080 2 17416940925780930026", "14464042 87 18341053012253362763", "14681490 219 18266451191332293951", "14931854 50 18335142041483330759", "17093844 170 17906165514302269145", "19930381 70 17329149581614629179", "20028762 73 18054219930602288238", "20621476 13 17760929936487629089", "22113638 7 18263370200415787508", "221357 26 18337104661291920295", "3014063 31 18266175222408548549", "3052486 1 18335405864545446392", "338550 245 18334304179717355181", "463206 1 18338516327006258941", "7471813 234 18270111443501983726" } }, { 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 }, { 1236, 10, -2 }, { 524, 10, -2 }, { 96, 10, -2 }, { 84, 10, -1 }, { 293, 10, -2 }, { 2, 10, -2 }, { -826, 10, -2 }, { 281, 10, -2 }, { 271, 10, -2 }, { -8, 10, -2 }, { 6, 10, -1 }, { 16, 10, -2 }, { -134, 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 { 899911, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 41, 45, 3, 11, 65, 15, 87, 74, 29, 63, 31, 20, 81, 33, 68, 42, 27, 48, 52, 40, 21, 49, 22, 76, 56, 38, 93, 5, 59, 67, 71, 94, 9, 35, 91, 12, 86, 54, 58, 2, 44, 72, 46, 85, 18, 7, 16, 90, 66, 70, 8, 51, 80, 10, 79, 17, 19, 32, 4, 61, 28, 14, 77, 78, 47, 88, 89, 83, 84, 57, 23, 34, 73, 13, 25, 60, 39, 36, 82, 24, 92, 50, 43, 6, 64, 69, 75, 53, 37, 26, 55, 62 } } } } }, 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", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 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 3 } } }