PC-Compounds ::= { { id { id cid 3688303 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 8, 9, 12, 4, 16, 24, 40, 22, 23, 24, 25, 24, 26, 10, 15, 11, 13, 11, 14, 16, 17, 30, 18, 31, 32, 33, 34, 19, 35, 18, 36, 37, 20, 21, 22, 38, 23, 39, 41, 42, 27, 28, 27, 29, 43, 44, 45, 46, 47, 48, 49 }, order { double, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 4, right 16, rtop 11, rbottom 35, parity any, 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 }, conformers { { x { { -35427, 10, -4 }, { -2461, 10, -3 }, { 20813, 10, -4 }, { 33257, 10, -4 }, { -51695, 10, -4 }, { 56346, 10, -4 }, { 41632, 10, -4 }, { -21902, 10, -4 }, { -1265, 10, -3 }, { -8338, 10, -4 }, { -249, 10, -3 }, { -3693, 10, -3 }, { -13248, 10, -4 }, { -1155, 10, -4 }, { -31784, 10, -4 }, { 11383, 10, -4 }, { -37439, 10, -4 }, { -25128, 10, -4 }, { -38806, 10, -4 }, { -35608, 10, -4 }, { -48137, 10, -4 }, { -42372, 10, -4 }, { -54341, 10, -4 }, { 44224, 10, -4 }, { 66657, 10, -4 }, { 52394, 10, -4 }, { 65266, 10, -4 }, { 80197, 10, -4 }, { 4989, 10, -3 }, { -45786, 10, -4 }, { -4191, 10, -4 }, { 3836, 10, -4 }, { 6355, 10, -4 }, { -789, 10, -3 }, { 14029, 10, -4 }, { -46768, 10, -4 }, { -25808, 10, -4 }, { -28299, 10, -4 }, { -5082, 10, -3 }, { 35052, 10, -4 }, { -40405, 10, -4 }, { -61848, 10, -4 }, { 73728, 10, -4 }, { 84506, 10, -4 }, { 79698, 10, -4 }, { 86853, 10, -4 }, { 39243, 10, -4 }, { 53056, 10, -4 }, { 55374, 10, -4 } }, y { { 7672, 10, -4 }, { -16288, 10, -4 }, { -6798, 10, -4 }, { -10981, 10, -4 }, { 31437, 10, -4 }, { -7305, 10, -4 }, { 10237, 10, -4 }, { -3305, 10, -4 }, { -22436, 10, -4 }, { -1178, 10, -4 }, { -13235, 10, -4 }, { -22825, 10, -4 }, { -3605, 10, -3 }, { 11409, 10, -4 }, { 6151, 10, -4 }, { -15807, 10, -4 }, { -35653, 10, -4 }, { -42386, 10, -4 }, { 15052, 10, -4 }, { 1401, 10, -3 }, { 23891, 10, -4 }, { 22474, 10, -4 }, { 31913, 10, -4 }, { -2305, 10, -4 }, { 1303, 10, -4 }, { 18305, 10, -4 }, { 14348, 10, -4 }, { -3888, 10, -4 }, { 32237, 10, -4 }, { -17329, 10, -4 }, { -41271, 10, -4 }, { 15216, 10, -4 }, { 9852, 10, -4 }, { 19279, 10, -4 }, { -25937, 10, -4 }, { -4114, 10, -3 }, { -52745, 10, -4 }, { 714, 10, -3 }, { 24892, 10, -4 }, { -20423, 10, -4 }, { 22257, 10, -4 }, { 39172, 10, -4 }, { 21046, 10, -4 }, { 1937, 10, -4 }, { -14352, 10, -4 }, { -332, 10, -3 }, { 33867, 10, -4 }, { 39454, 10, -4 }, { 34164, 10, -4 } }, z { { -23092, 10, -4 }, { -3253, 10, -4 }, { 38, 10, -4 }, { 306, 10, -3 }, { 16482, 10, -4 }, { 508, 10, -3 }, { -2435, 10, -4 }, { -6939, 10, -4 }, { 324, 10, -4 }, { -5728, 10, -4 }, { -1147, 10, -4 }, { -2911, 10, -4 }, { 4494, 10, -4 }, { -8681, 10, -4 }, { -1126, 10, -3 }, { 1563, 10, -4 }, { 1027, 10, -4 }, { 4829, 10, -4 }, { -1486, 10, -4 }, { 11788, 10, -4 }, { -6209, 10, -4 }, { 20425, 10, -4 }, { 3233, 10, -4 }, { 185, 10, -3 }, { 3801, 10, -4 }, { -3484, 10, -4 }, { -473, 10, -4 }, { 7301, 10, -4 }, { -8196, 10, -4 }, { -5859, 10, -4 }, { 7377, 10, -4 }, { 29, 10, -3 }, { -16496, 10, -4 }, { -12219, 10, -4 }, { 5099, 10, -4 }, { 1449, 10, -4 }, { 797, 10, -3 }, { 1585, 10, -3 }, { -16655, 10, -4 }, { 6263, 10, -4 }, { 31094, 10, -4 }, { 286, 10, -4 }, { -1406, 10, -4 }, { 15506, 10, -4 }, { 10489, 10, -4 }, { -1372, 10, -4 }, { -10169, 10, -4 }, { -599, 10, -4 }, { -17471, 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 "0038476F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837992, 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 { 55923, 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 { "10411042 1 17904762529340002943", "10493431 412 18337393730250338303", "10595046 47 18189612933869825278", "12107183 9 18191013514020372794", "12390115 104 18411708664251294559", "12422481 6 17458351814072806140", "12616971 3 17385728010944603268", "12925494 130 18412538842580129840", "13140716 1 18046627807408623187", "14068700 675 18195518419238576031", "14118638 360 18118966034751486012", "14790565 3 18266460897689779597", "15021287 119 17095525106363510988", "15183329 4 18408316688681876012", "15338160 23 18338527429754519723", "1577012 14 18333450963716882828", "15778101 99 18411419497125170326", "17844677 252 18263647423981283278", "18393751 57 18261965029536077649", "20691028 202 18340485577822055937", "21130935 74 18409440411436341802", "21236236 1 18409444825385991255", "21756936 100 18202280273888311411", "23559900 14 17975121351572377439", "249057 25 17968376879161054302", "283562 15 18336260249869656491", "350125 39 18337674217516381141", "4073 2 18411138044156422914", "4144715 1 18337679723812758498", "4258327 124 18113905995966646997", "497634 4 18188202225347729022", "5104073 3 18261103119783203256", "5937810 71 18337403746684649284", "5969126 39 18199740526609432263", "7808743 9 18410853239746251049" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56105, 10, -2 }, { 1742, 10, -2 }, { 476, 10, -2 }, { 123, 10, -2 }, { 3518, 10, -2 }, { 217, 10, -2 }, { -7, 10, -2 }, { -1154, 10, -2 }, { -327, 10, -2 }, { -779, 10, -2 }, { -95, 10, -2 }, { -165, 10, -2 }, { -88, 10, -2 }, { -204, 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 { 1235676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3019, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 29, 46, 56, 47, 30, 55, 49, 31, 40, 33, 16, 44, 28, 60, 20, 52, 53, 57, 23, 37, 22, 19, 59, 42, 50, 21, 51, 26, 45, 27, 36, 48, 39, 54, 13, 41, 17, 34, 25, 12, 58, 24, 6, 35, 32, 18, 2, 38, 4, 5, 7, 10, 3, 9, 11, 14, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.57", "10 -0.18", "11 -0.09", "12 -0.18", "13 -0.11", "14 0.18", "15 0.57", "16 0.48", "17 -0.15", "18 -0.15", "19 0.09", "2 0.33", "20 -0.15", "21 -0.15", "22 0.16", "23 0.16", "24 0.72", "25 0.17", "26 0.17", "27 -0.15", "28 0.14", "29 0.14", "3 -0.49", "30 0.15", "31 0.15", "35 0.06", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.46", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 -0.62", "7 -0.62", "8 -0.24", "9 -0.2" } }, { 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 { 5, 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 { "11", "1 1 acceptor", "1 2 cation", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "4 4 6 7 24 cation", "5 2 8 9 10 11 rings", "6 2 9 12 13 17 18 rings", "6 5 19 20 21 22 23 rings", "6 6 7 24 25 26 27 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }