PC-Compounds ::= { { id { id cid 60188808 }, 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 }, element { s, f, f, o, o, o, o, n, n, 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, 1, 1, 2, 3, 4, 4, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 5, 6, 9, 23, 19, 21, 11, 15, 29, 30, 10, 12, 16, 17, 44, 11, 13, 31, 12, 32, 33, 34, 14, 35, 36, 15, 37, 38, 17, 39, 18, 40, 41, 42, 43, 19, 20, 22, 21, 45, 24, 24, 46, 25, 26, 47, 27, 48, 28, 49, 29, 50, 29, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 13, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 12, bottom 10, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 39, parity clockwise, 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, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 41291, 10, -4 }, { -39927, 10, -4 }, { -70979, 10, -4 }, { -142, 10, -3 }, { 41127, 10, -4 }, { 48768, 10, -4 }, { 6168, 10, -3 }, { -28034, 10, -4 }, { 25299, 10, -4 }, { -26239, 10, -4 }, { -14747, 10, -4 }, { -22075, 10, -4 }, { -22364, 10, -4 }, { -8267, 10, -4 }, { 1782, 10, -4 }, { -4223, 10, -3 }, { 15963, 10, -4 }, { -49084, 10, -4 }, { -47522, 10, -4 }, { -57009, 10, -4 }, { -63371, 10, -4 }, { -53885, 10, -4 }, { 47358, 10, -4 }, { -61808, 10, -4 }, { 46063, 10, -4 }, { 53466, 10, -4 }, { 50875, 10, -4 }, { 58279, 10, -4 }, { 56983, 10, -4 }, { 60028, 10, -4 }, { -34523, 10, -4 }, { -14617, 10, -4 }, { -28983, 10, -4 }, { -15588, 10, -4 }, { -29543, 10, -4 }, { -22627, 10, -4 }, { -5466, 10, -4 }, { -8272, 10, -4 }, { 1296, 10, -4 }, { -43459, 10, -4 }, { -476, 10, -2 }, { 16739, 10, -4 }, { 18615, 10, -4 }, { 23413, 10, -4 }, { -58308, 10, -4 }, { -52667, 10, -4 }, { -66762, 10, -4 }, { 41323, 10, -4 }, { 54519, 10, -4 }, { 49537, 10, -4 }, { 63014, 10, -4 }, { 64329, 10, -4 }, { 49444, 10, -4 }, { 65581, 10, -4 } }, y { { -20991, 10, -4 }, { 22486, 10, -4 }, { 2589, 10, -4 }, { -18121, 10, -4 }, { -22587, 10, -4 }, { -30259, 10, -4 }, { 33243, 10, -4 }, { -695, 10, -3 }, { -20082, 10, -4 }, { -17213, 10, -4 }, { -23132, 10, -4 }, { -16371, 10, -4 }, { -11561, 10, -4 }, { -5636, 10, -4 }, { -15644, 10, -4 }, { -5692, 10, -4 }, { -10158, 10, -4 }, { 3757, 10, -4 }, { 17539, 10, -4 }, { -1292, 10, -4 }, { 7438, 10, -4 }, { 2627, 10, -3 }, { -4787, 10, -4 }, { 2122, 10, -3 }, { 5408, 10, -4 }, { -2202, 10, -4 }, { 18187, 10, -4 }, { 10578, 10, -4 }, { 20773, 10, -4 }, { 43193, 10, -4 }, { -24374, 10, -4 }, { -34075, 10, -4 }, { -23103, 10, -4 }, { -11613, 10, -4 }, { -4052, 10, -4 }, { -19675, 10, -4 }, { -2848, 10, -4 }, { 3518, 10, -4 }, { -25172, 10, -4 }, { -1556, 10, -4 }, { -15288, 10, -4 }, { -103, 10, -3 }, { -785, 10, -3 }, { -2298, 10, -3 }, { -12004, 10, -4 }, { 36999, 10, -4 }, { 28014, 10, -4 }, { 3613, 10, -4 }, { -9972, 10, -4 }, { 25637, 10, -4 }, { 12538, 10, -4 }, { 52483, 10, -4 }, { 45166, 10, -4 }, { 40659, 10, -4 } }, z { { -5982, 10, -4 }, { 17678, 10, -4 }, { -22713, 10, -4 }, { 835, 10, -3 }, { -20398, 10, -4 }, { 2298, 10, -4 }, { 6087, 10, -4 }, { 1292, 10, -3 }, { -234, 10, -4 }, { 2366, 10, -4 }, { 10887, 10, -4 }, { 22675, 10, -4 }, { -11208, 10, -4 }, { -11132, 10, -4 }, { -5351, 10, -4 }, { 15826, 10, -4 }, { -5884, 10, -4 }, { 6317, 10, -4 }, { 7801, 10, -4 }, { -3991, 10, -4 }, { -12815, 10, -4 }, { -1022, 10, -4 }, { -2363, 10, -4 }, { -11329, 10, -4 }, { -11795, 10, -4 }, { 9908, 10, -4 }, { -8955, 10, -4 }, { 12748, 10, -4 }, { 3316, 10, -4 }, { -4006, 10, -4 }, { 1234, 10, -4 }, { 11294, 10, -4 }, { 27924, 10, -4 }, { 30097, 10, -4 }, { -14657, 10, -4 }, { -18595, 10, -4 }, { -21353, 10, -4 }, { -5081, 10, -4 }, { -1078, 10, -3 }, { 25939, 10, -4 }, { 16104, 10, -4 }, { 13, 10, -3 }, { -16247, 10, -4 }, { 9444, 10, -4 }, { -5276, 10, -4 }, { 137, 10, -4 }, { -18201, 10, -4 }, { -21404, 10, -4 }, { 17425, 10, -4 }, { -16724, 10, -4 }, { 22329, 10, -4 }, { -121, 10, -4 }, { -6017, 10, -4 }, { -13101, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396688800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 677982, 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 { 51301, 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 { "10554248 39 17703517592677226102", "11089746 13 18339928091177551218", "11386260 185 18272091544517818406", "12422481 6 15502374500155388611", "13878862 14 18339913849619249406", "13941219 33 8070022277507643487", "14251764 30 9871459924842479715", "14347332 77 10807942539335222366", "14556957 393 17131838608122059353", "14739800 52 17968652701486062867", "14951699 99 18188783854567776420", "15082195 135 17846211176732190450", "15183329 4 17418089910366490835", "16708801 149 18058180435789085504", "20058555 10 18411139164225216696", "20398071 356 9223239550125690348", "20691028 202 18270694047801050897", "21033648 29 18040723558652071275", "21599406 157 15626230082783265893", "21859007 373 17241313686421967997", "22122407 14 18412833494795514448", "23559900 14 17895492366443613894", "23569914 2 17900220282900467533", "249057 25 17489309612009307282", "2748736 6 18409726261713296905", "2838139 119 18265899051790236531", "373842 8 18408606954845472084", "46194498 28 11743835851205533658", "5104073 3 17967814968247399058", "513202 73 9511468827298420411", "60123966 16 18201167564047971254", "6371380 46 18114471042022968154", "6608658 132 16702311139039980873", "6898599 12 18059010712917381663", "7237137 82 16916778622107086743", "7918774 8 10952041252280358747", "999808 66 8502383225807327992" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57325, 10, -2 }, { 2061, 10, -2 }, { 39, 10, -1 }, { 174, 10, -2 }, { 23, 10, -2 }, { 277, 10, -2 }, { 8, 10, -2 }, { 1692, 10, -2 }, { -262, 10, -2 }, { 55, 10, -1 }, { 17, 10, -2 }, { -15, 10, -1 }, { -31, 10, -2 }, { 173, 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 { 1212508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3245, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 50, 56, 48, 87, 11, 49, 82, 22, 34, 67, 85, 83, 41, 30, 53, 68, 20, 75, 69, 73, 14, 8, 23, 84, 15, 90, 55, 32, 5, 42, 72, 37, 74, 88, 63, 24, 38, 91, 28, 27, 12, 47, 26, 57, 59, 40, 36, 31, 60, 70, 43, 78, 29, 10, 80, 17, 13, 58, 51, 52, 39, 6, 16, 25, 66, 44, 7, 45, 2, 46, 86, 61, 54, 77, 35, 21, 3, 71, 81, 62, 64, 18, 65, 79, 89, 19, 4, 76, 9, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.21", "11 0.26", "12 0.21", "15 0.28", "16 0.41", "17 0.36", "18 -0.14", "19 0.19", "2 -0.19", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.01", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.19", "30 0.28", "4 -0.54", "44 0.42", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "50 0.15", "51 0.15", "6 -0.65", "7 -0.36", "8 -0.69", "9 -0.91" } }, { 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 { 82, 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "4 8 10 11 12 rings", "6 18 19 20 21 22 24 rings", "6 23 25 26 27 28 29 rings", "6 4 10 11 13 14 15 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }