PC-Compounds ::= { { id { id cid 9486925 }, 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 { s, 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, c, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 9, 11, 10, 19, 27, 28, 29, 28, 8, 9, 10, 9, 15, 13, 30, 31, 11, 12, 14, 32, 33, 34, 35, 17, 18, 16, 20, 21, 24, 19, 36, 22, 37, 23, 25, 38, 26, 39, 23, 40, 41, 42, 43, 44, 26, 45, 46, 28, 47, 48, 49, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 1, lbottom 10, right 12, rtop 32, 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 { { 23038, 10, -4 }, { -703, 10, -3 }, { -49164, 10, -4 }, { -54327, 10, -4 }, { -68541, 10, -4 }, { 15281, 10, -4 }, { 37946, 10, -4 }, { 15454, 10, -4 }, { 26392, 10, -4 }, { 3867, 10, -4 }, { 6797, 10, -4 }, { -2175, 10, -4 }, { 11405, 10, -4 }, { -16118, 10, -4 }, { 47638, 10, -4 }, { 49024, 10, -4 }, { -26073, 10, -4 }, { -18961, 10, -4 }, { -39258, 10, -4 }, { 5584, 10, -3 }, { 58695, 10, -4 }, { -32147, 10, -4 }, { -42295, 10, -4 }, { 40314, 10, -4 }, { 65511, 10, -4 }, { 6694, 10, -3 }, { -45611, 10, -4 }, { -57629, 10, -4 }, { -64815, 10, -4 }, { 25503, 10, -4 }, { 8517, 10, -4 }, { 538, 10, -4 }, { 1309, 10, -4 }, { 18223, 10, -4 }, { 11552, 10, -4 }, { -2345, 10, -3 }, { -11141, 10, -4 }, { 54827, 10, -4 }, { 59921, 10, -4 }, { -34513, 10, -4 }, { -52547, 10, -4 }, { 44371, 10, -4 }, { 39574, 10, -4 }, { 30281, 10, -4 }, { 71932, 10, -4 }, { 74467, 10, -4 }, { -37746, 10, -4 }, { -42617, 10, -4 }, { -73212, 10, -4 }, { -60892, 10, -4 }, { -6806, 10, -3 } }, y { { -7271, 10, -4 }, { -6614, 10, -4 }, { -4892, 10, -4 }, { 30429, 10, -4 }, { 12703, 10, -4 }, { 691, 10, -4 }, { 5782, 10, -4 }, { 6756, 10, -4 }, { 732, 10, -4 }, { -5443, 10, -4 }, { -10641, 10, -4 }, { -17051, 10, -4 }, { 21343, 10, -4 }, { -19986, 10, -4 }, { 4446, 10, -4 }, { 14216, 10, -4 }, { -10919, 10, -4 }, { -31752, 10, -4 }, { -13697, 10, -4 }, { -68, 10, -2 }, { 12727, 10, -4 }, { -34531, 10, -4 }, { -25505, 10, -4 }, { 26351, 10, -4 }, { -8288, 10, -4 }, { 1476, 10, -4 }, { 8911, 10, -4 }, { 17208, 10, -4 }, { 39619, 10, -4 }, { 5871, 10, -4 }, { 1288, 10, -4 }, { -20629, 10, -4 }, { 22486, 10, -4 }, { 27105, 10, -4 }, { 25716, 10, -4 }, { -1934, 10, -4 }, { -38862, 10, -4 }, { -14452, 10, -4 }, { 20232, 10, -4 }, { -43723, 10, -4 }, { -27722, 10, -4 }, { 34135, 10, -4 }, { 30753, 10, -4 }, { 2386, 10, -3 }, { -17047, 10, -4 }, { 313, 10, -4 }, { 11419, 10, -4 }, { 11367, 10, -4 }, { 38353, 10, -4 }, { 49767, 10, -4 }, { 3818, 10, -3 } }, z { { 6454, 10, -4 }, { -17137, 10, -4 }, { 8328, 10, -4 }, { 6157, 10, -4 }, { 2088, 10, -4 }, { -16778, 10, -4 }, { -11272, 10, -4 }, { -30011, 10, -4 }, { -8665, 10, -4 }, { -11695, 10, -4 }, { 1909, 10, -4 }, { 9415, 10, -4 }, { -29483, 10, -4 }, { 5606, 10, -4 }, { -1169, 10, -4 }, { 8647, 10, -4 }, { 8835, 10, -4 }, { -112, 10, -3 }, { 5233, 10, -4 }, { -1129, 10, -4 }, { 18588, 10, -4 }, { -4721, 10, -4 }, { -1544, 10, -4 }, { 8767, 10, -4 }, { 8811, 10, -4 }, { 1867, 10, -3 }, { 8982, 10, -4 }, { 5302, 10, -4 }, { 2933, 10, -4 }, { -34277, 10, -4 }, { -36493, 10, -4 }, { 19329, 10, -4 }, { -254, 10, -2 }, { -23139, 10, -4 }, { -39513, 10, -4 }, { 14352, 10, -4 }, { -3649, 10, -4 }, { -8781, 10, -4 }, { 26351, 10, -4 }, { -10002, 10, -4 }, { -4379, 10, -4 }, { 15325, 10, -4 }, { -1234, 10, -4 }, { 12354, 10, -4 }, { 8873, 10, -4 }, { 26412, 10, -4 }, { 1756, 10, -4 }, { 19223, 10, -4 }, { 9833, 10, -4 }, { 4002, 10, -4 }, { -7418, 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 "0090C24D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 805336, 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 { 30455, 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 { "10190108 129 17023748892955210682", "10764073 3 18411412878791629276", "10906281 52 17531544173674061294", "11720765 8 16908643065217079743", "12107183 9 18113339708396010838", "12422481 6 17603865576664960511", "12633257 1 15864364566348228155", "13103583 49 16515975838639933667", "13257819 101 17489587878555302557", "13631057 29 10375866351562224391", "13673619 4 12612755722185570063", "13911987 19 15338843113690801706", "14223995 32 18339078164505245481", "14251764 30 10809351040064313345", "14767858 380 13254793533991661912", "15082195 135 11527657640405425586", "15131766 46 15577277789732457439", "15419008 42 17846224314947705934", "15475509 8 17896058584798218806", "15484559 13 14176427064348966187", "17980427 23 18262235633085256318", "19304671 126 17271733772235226881", "21054139 6 12031788041681333156", "21774942 28 17774165569943231105", "21792965 301 17345459402004764000", "21859007 373 18339083666172949444", "22849341 161 17095243648492686484", "23522609 53 17604733152059571308", "23559900 14 17630636507743894134", "23569914 2 17198495469352917872", "23569943 247 17097183126975541970", "23845131 108 17248054655127201156", "249057 25 17969229000546454175", "2838139 119 18343298159141614153", "312425 54 18334286604990690514", "33382 64 12251897092850474040", "3459 39 18336817611837991169", "4144715 1 18267589181387653610", "5104073 3 17313954159119663864", "5283173 99 18272090538720017427", "6058803 2 17389117933425066143", "6201320 77 14274292510982776385", "6371009 1 18260832610016599061", "6697151 62 16628579990195752014", "9981440 41 18335434435227471435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56722, 10, -2 }, { 1769, 10, -2 }, { 37, 10, -1 }, { 202, 10, -2 }, { 173, 10, -2 }, { 119, 10, -2 }, { 173, 10, -2 }, { 112, 10, -1 }, { -97, 10, -1 }, { 815, 10, -2 }, { -23, 10, -2 }, { -231, 10, -2 }, { 108, 10, -2 }, { -81, 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 { 1203533, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3192, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 14, 5, 26, 24, 31, 16, 22, 6, 3, 21, 30, 13, 29, 25, 9, 2, 4, 12, 18, 20, 28, 7, 19, 23, 17, 27, 15, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.24", "10 0.62", "11 0.12", "12 -0.18", "14 0.03", "15 0.18", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "27 0.34", "28 0.66", "29 0.28", "3 -0.36", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.42", "7 -0.63", "8 0.3", "9 0.65" } }, { 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 { 74, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "5 1 6 9 10 11 rings", "6 14 17 18 19 22 23 rings", "6 15 16 20 21 25 26 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }