PC-Compounds ::= { { id { id cid 44397540 }, 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 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 13, 20, 25, 4, 6, 9, 5, 26, 27, 10, 28, 29, 7, 12, 8, 14, 9, 13, 30, 11, 31, 32, 18, 33, 34, 16, 35, 15, 17, 36, 19, 37, 38, 17, 39, 40, 41, 42, 43, 20, 21, 22, 23, 44, 24, 45, 24, 46, 47, 48, 49, 50 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 2012, 10, -3 }, { 33828, 10, -4 }, { -2269, 10, -3 }, { -34937, 10, -4 }, { -42751, 10, -4 }, { -22651, 10, -4 }, { -9343, 10, -4 }, { -1412, 10, -4 }, { -99, 10, -2 }, { -54596, 10, -4 }, { -61557, 10, -4 }, { -3327, 10, -3 }, { 12849, 10, -4 }, { -6469, 10, -4 }, { 19713, 10, -4 }, { -30177, 10, -4 }, { -1699, 10, -3 }, { -73082, 10, -4 }, { 34771, 10, -4 }, { 41099, 10, -4 }, { 42371, 10, -4 }, { 55028, 10, -4 }, { 563, 10, -2 }, { 62629, 10, -4 }, { 41117, 10, -4 }, { -41063, 10, -4 }, { -31337, 10, -4 }, { -46339, 10, -4 }, { -35908, 10, -4 }, { -8, 10, -1 }, { -61733, 10, -4 }, { -51039, 10, -4 }, { -54373, 10, -4 }, { -65351, 10, -4 }, { -43563, 10, -4 }, { 3717, 10, -4 }, { 15742, 10, -4 }, { 16745, 10, -4 }, { -38194, 10, -4 }, { -14834, 10, -4 }, { -8061, 10, -3 }, { -69551, 10, -4 }, { -77928, 10, -4 }, { 37588, 10, -4 }, { 60634, 10, -4 }, { 62219, 10, -4 }, { 73476, 10, -4 }, { 33763, 10, -4 }, { 47192, 10, -4 }, { 47004, 10, -4 } }, y { { -14305, 10, -4 }, { 10501, 10, -4 }, { -1203, 10, -4 }, { 6652, 10, -4 }, { 12353, 10, -4 }, { -14157, 10, -4 }, { -17597, 10, -4 }, { -6264, 10, -4 }, { 3651, 10, -4 }, { 21091, 10, -4 }, { 27259, 10, -4 }, { -23003, 10, -4 }, { -4875, 10, -4 }, { -30489, 10, -4 }, { 8377, 10, -4 }, { -35735, 10, -4 }, { -39442, 10, -4 }, { 36257, 10, -4 }, { 8309, 10, -4 }, { 9378, 10, -4 }, { 716, 10, -3 }, { 9301, 10, -4 }, { 7084, 10, -4 }, { 8154, 10, -4 }, { 11544, 10, -4 }, { -163, 10, -4 }, { 14664, 10, -4 }, { 4156, 10, -4 }, { 18271, 10, -4 }, { 13738, 10, -4 }, { 15053, 10, -4 }, { 29069, 10, -4 }, { 33127, 10, -4 }, { 19324, 10, -4 }, { -20205, 10, -4 }, { -33625, 10, -4 }, { 1645, 10, -3 }, { 10609, 10, -4 }, { -42848, 10, -4 }, { -49401, 10, -4 }, { 30634, 10, -4 }, { 44499, 10, -4 }, { 40547, 10, -4 }, { 6294, 10, -4 }, { 10089, 10, -4 }, { 6184, 10, -4 }, { 8091, 10, -4 }, { 12359, 10, -4 }, { 20652, 10, -4 }, { 252, 10, -3 } }, z { { 1278, 10, -4 }, { 17941, 10, -4 }, { -7411, 10, -4 }, { -11368, 10, -4 }, { 522, 10, -4 }, { -2748, 10, -4 }, { -277, 10, -4 }, { -3618, 10, -4 }, { -7972, 10, -4 }, { -3722, 10, -4 }, { 8414, 10, -4 }, { -552, 10, -4 }, { -2788, 10, -4 }, { 4626, 10, -4 }, { -6909, 10, -4 }, { 4316, 10, -4 }, { 6871, 10, -4 }, { 4241, 10, -4 }, { -5911, 10, -4 }, { 6473, 10, -4 }, { -17551, 10, -4 }, { 7217, 10, -4 }, { -16806, 10, -4 }, { -4423, 10, -4 }, { 30156, 10, -4 }, { -17374, 10, -4 }, { -17925, 10, -4 }, { 6861, 10, -4 }, { 6738, 10, -4 }, { -11396, 10, -4 }, { -9454, 10, -4 }, { -10356, 10, -4 }, { 14256, 10, -4 }, { 14956, 10, -4 }, { -252, 10, -3 }, { 6698, 10, -4 }, { -631, 10, -4 }, { -17234, 10, -4 }, { 613, 10, -3 }, { 10653, 10, -4 }, { -1375, 10, -4 }, { -2039, 10, -4 }, { 13067, 10, -4 }, { -27271, 10, -4 }, { 16466, 10, -4 }, { -25868, 10, -4 }, { -3856, 10, -4 }, { 38229, 10, -4 }, { 30471, 10, -4 }, { 3213, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A573E400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 561338, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35612, 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 { "10493431 412 18335424539427154893", "11545043 162 18199752604157032202", "11796584 16 18411422822195106038", "11823591 26 18337388241445956885", "12107183 9 18115858621412069642", "12236239 1 17096355310931329454", "12293681 160 17917431969718472545", "12390115 104 18411990148234528223", "12403259 415 18059014024832362834", "12616971 3 16805593798930180660", "12633257 1 18114173163927298676", "12788726 201 17898008181722355899", "13726171 33 18189632707730945236", "14294032 229 18260266335531611629", "14565420 104 18191027803560617481", "14790565 3 18264494983852855069", "15537594 2 17022894671194340812", "15927050 60 18410295779278875599", "17844677 252 18192999438019875092", "20554085 129 18270673178391078009", "21033648 29 17917139619958115664", "21065201 7 18337951320174543782", "21421861 104 17531515487529047082", "21424621 283 18342178821844962761", "21756936 100 18413669111127446021", "23522609 53 17532111525599605732", "23557571 272 18341342196274429110", "23559900 14 18410009923672464790", "23845131 108 18262522490732265427", "23929065 36 18126548236755820155", "249999 5 18119813504634141099", "38570 142 17987805099305684417", "5104073 3 17968369165194380576", "5385378 56 18263647260302715765", "5758199 1 18339929213123948925", "59755656 520 18335983090875096805", "6086070 43 17703789223920956954", "77188 2 17401212669522708295", "9658208 31 18412551993959471943", "9896288 288 18187936126839923531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49777, 10, -2 }, { 158, 10, -1 }, { 409, 10, -2 }, { 159, 10, -2 }, { 27, 10, -1 }, { 31, 10, -1 }, { 94, 10, -2 }, { -1888, 10, -2 }, { 104, 10, -2 }, { 967, 10, -2 }, { 131, 10, -2 }, { -284, 10, -2 }, { -81, 10, -2 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1058457, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2792, 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, 121, 38, 88, 45, 3, 71, 113, 50, 36, 112, 12, 41, 35, 118, 54, 109, 90, 79, 44, 125, 111, 13, 47, 40, 52, 78, 100, 19, 49, 48, 69, 70, 77, 75, 91, 98, 56, 34, 67, 10, 83, 31, 85, 9, 127, 39, 95, 74, 7, 25, 17, 2, 108, 99, 94, 104, 124, 82, 81, 120, 24, 110, 27, 60, 80, 4, 101, 72, 16, 58, 115, 22, 26, 61, 107, 122, 32, 37, 6, 46, 14, 92, 89, 117, 43, 20, 51, 63, 55, 116, 119, 53, 8, 5, 66, 84, 11, 30, 23, 59, 29, 33, 114, 68, 105, 97, 86, 96, 73, 65, 123, 42, 15, 102, 28, 62, 76, 21, 18, 126, 87, 93, 57, 106, 64, 103 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "12 -0.15", "13 0.6", "14 -0.15", "15 0.2", "16 -0.15", "17 -0.15", "19 -0.14", "2 -0.36", "20 0.08", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 0.05", "30 0.15", "35 0.15", "36 0.15", "39 0.15", "4 0.26", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "6 -0.15", "8 -0.09", "9 -0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 8, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 cation", "5 3 6 7 8 9 rings", "6 19 20 21 22 23 24 rings", "6 6 7 12 14 16 17 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }