PC-Compounds ::= { { id { id cid 70599913 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 15, 18, 11, 22, 48, 22, 6, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 33, 34, 13, 35, 36, 37, 16, 17, 15, 21, 22, 38, 39, 40, 19, 41, 20, 42, 19, 20, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, double, single, single, single, single, single, single, 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, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 21, bottom 22, below 38, parity any, type tetrahedral } }, 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 }, conformers { { x { { 38, 10, -1 }, { -19086, 10, -4 }, { 71823, 10, -4 }, { 66536, 10, -4 }, { -51687, 10, -4 }, { -65846, 10, -4 }, { -41146, 10, -4 }, { -76395, 10, -4 }, { -26865, 10, -4 }, { -90534, 10, -4 }, { -16241, 10, -4 }, { -101045, 10, -4 }, { -1909, 10, -4 }, { 59717, 10, -4 }, { 47522, 10, -4 }, { 1527, 10, -4 }, { 8068, 10, -4 }, { 24913, 10, -4 }, { 14937, 10, -4 }, { 21478, 10, -4 }, { 69973, 10, -4 }, { 66262, 10, -4 }, { -5025, 10, -3 }, { -50357, 10, -4 }, { -67243, 10, -4 }, { -67172, 10, -4 }, { -42373, 10, -4 }, { -42785, 10, -4 }, { -75209, 10, -4 }, { -74862, 10, -4 }, { -25134, 10, -4 }, { -25871, 10, -4 }, { -9171, 10, -3 }, { -92212, 10, -4 }, { -100349, 10, -4 }, { -111078, 10, -4 }, { -99846, 10, -4 }, { 56316, 10, -4 }, { 50443, 10, -4 }, { 43324, 10, -4 }, { -5882, 10, -4 }, { 5638, 10, -4 }, { 17561, 10, -4 }, { 2891, 10, -3 }, { 73571, 10, -4 }, { 78688, 10, -4 }, { 65679, 10, -4 }, { 75989, 10, -4 } }, y { { -3826, 10, -4 }, { 23534, 10, -4 }, { -2169, 10, -3 }, { -7418, 10, -4 }, { -4709, 10, -4 }, { 108, 10, -3 }, { 6375, 10, -4 }, { -9985, 10, -4 }, { 867, 10, -4 }, { -422, 10, -3 }, { 11648, 10, -4 }, { -15203, 10, -4 }, { 7562, 10, -4 }, { -1949, 10, -4 }, { 5566, 10, -4 }, { -5902, 10, -4 }, { 172, 10, -2 }, { -9, 10, -3 }, { -9728, 10, -4 }, { 13374, 10, -4 }, { 7828, 10, -4 }, { -10313, 10, -4 }, { -10431, 10, -4 }, { -11673, 10, -4 }, { 7909, 10, -4 }, { 6969, 10, -4 }, { 13303, 10, -4 }, { 12238, 10, -4 }, { -15773, 10, -4 }, { -16909, 10, -4 }, { -4374, 10, -4 }, { -6202, 10, -4 }, { 1711, 10, -4 }, { 2523, 10, -4 }, { -21147, 10, -4 }, { -10855, 10, -4 }, { -21924, 10, -4 }, { -8835, 10, -4 }, { 12289, 10, -4 }, { 11487, 10, -4 }, { -13744, 10, -4 }, { 27742, 10, -4 }, { -2023, 10, -3 }, { 21162, 10, -4 }, { 14718, 10, -4 }, { 2484, 10, -4 }, { 13749, 10, -4 }, { -27078, 10, -4 } }, z { { 2177, 10, -4 }, { 2467, 10, -4 }, { -2226, 10, -4 }, { 14597, 10, -4 }, { -1285, 10, -4 }, { -939, 10, -4 }, { -419, 10, -4 }, { -1465, 10, -4 }, { -403, 10, -4 }, { -79, 10, -3 }, { 12, 10, -2 }, { -97, 10, -3 }, { 1448, 10, -4 }, { -8188, 10, -4 }, { -2796, 10, -4 }, { 224, 10, -4 }, { 2914, 10, -4 }, { 1938, 10, -4 }, { 47, 10, -3 }, { 316, 10, -3 }, { -13822, 10, -4 }, { 2708, 10, -4 }, { -10528, 10, -4 }, { 7083, 10, -4 }, { -9407, 10, -4 }, { 8219, 10, -4 }, { -8839, 10, -4 }, { 8711, 10, -4 }, { -10706, 10, -4 }, { 6903, 10, -4 }, { -987, 10, -3 }, { 7915, 10, -4 }, { 8355, 10, -4 }, { -9268, 10, -4 }, { -10137, 10, -4 }, { -494, 10, -4 }, { 7587, 10, -4 }, { -16027, 10, -4 }, { 5364, 10, -4 }, { -11037, 10, -4 }, { -939, 10, -4 }, { 3941, 10, -4 }, { -489, 10, -4 }, { 4585, 10, -4 }, { -6098, 10, -4 }, { -1776, 10, -3 }, { -21968, 10, -4 }, { 4833, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043544E900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 401925, 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 { 50819, 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 { "10 15 11455890269596490565", "10299344 5 18411140242999888693", "106641 1 17346594192376565186", "11315181 36 12035447226165894709", "11638347 137 14405193858525845781", "12236239 1 18187086122809888260", "12592606 108 18341611560398276711", "13685833 64 18272933825394164177", "13862211 1 18412263909381364584", "13885169 127 18412825755950573713", "14123256 10 18333732425001336223", "14251764 18 18413392029791457201", "14251764 46 18410292523059655367", "14344974 52 14057006070810770487", "15461852 350 12685102492862554385", "15690457 1 18273210916011229351", "18006028 8 18273214205892933017", "1818759 1 18411986875659671051", "18335252 98 18202563961174236006", "20554085 129 12901823969190213564", "21150785 3 16805040735827924885", "21267235 1 18341896299164919317", "21315763 28 18412263943936613017", "22224240 67 15770055034438550309", "22956985 138 17839467683574521982", "23035841 295 18342175566243408375", "232437 2 18410576206863184399", "23559900 14 18187646976276255577", "23569917 315 18339646612518290182", "246663 6 18202568388858101007", "3009799 131 14056722344057848045", "335352 9 18411139169026047303", "34797466 226 17275388725195423428", "4325135 7 18259987080662303639", "5283156 175 18334295357569211975", "5758199 1 8646773300912695253", "59682541 35 18060131063604697218", "59755656 520 17458059391720544203", "8209 1 18113899373337643719" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 2863, 10, -2 }, { 165, 10, -2 }, { 82, 10, -2 }, { 4236, 10, -2 }, { 2, 10, -1 }, { 3, 10, -2 }, { -1588, 10, -2 }, { 342, 10, -2 }, { -7, 10, -1 }, { -11, 10, -2 }, { -132, 10, -2 }, { 0, 10, 0 }, { -73, 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 { 855498, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 254, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 74, 6, 66, 23, 73, 72, 77, 76, 40, 58, 104, 82, 53, 89, 28, 27, 75, 64, 84, 70, 108, 18, 39, 68, 97, 62, 57, 55, 30, 36, 34, 83, 46, 79, 67, 56, 94, 48, 12, 61, 81, 43, 106, 86, 113, 31, 11, 60, 42, 37, 99, 45, 107, 101, 50, 100, 95, 9, 103, 93, 13, 38, 112, 109, 85, 80, 87, 78, 102, 10, 44, 54, 17, 8, 69, 90, 49, 110, 7, 16, 111, 92, 20, 5, 15, 41, 114, 19, 35, 14, 91, 98, 29, 96, 21, 63, 51, 47, 65, 2, 32, 88, 22, 25, 33, 4, 52, 26, 71, 59, 105, 3, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.36", "11 0.42", "13 0.09", "14 0.06", "15 0.28", "16 -0.15", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.57", "20 -0.15", "22 0.66", "3 -0.65", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.5", "9 0.06" } }, { 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 { "10", "1 1 acceptor", "1 12 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "3 5 7 9 hydrophobe", "3 6 8 10 hydrophobe", "6 13 16 17 18 19 20 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }