PC-Compounds ::= { { id { id cid 39885438 }, 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, 55, 56 }, element { s, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 33, 33, 34 }, aid2 { 16, 22, 32, 56, 32, 6, 8, 9, 16, 23, 11, 12, 13, 14, 15, 18, 20, 19, 21, 13, 16, 17, 14, 35, 15, 36, 37, 38, 39, 32, 40, 41, 24, 42, 25, 43, 26, 44, 27, 45, 23, 28, 29, 30, 46, 31, 47, 30, 48, 31, 49, 33, 50, 34, 51, 52, 53, 34, 54, 55 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 16, lbottom 17, right 13, rtop 7, rbottom 37, parity same, 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, 52, 53, 54, 55, 56 }, conformers { { x { { -4132, 10, -3 }, { -67162, 10, -4 }, { -5091, 10, -3 }, { 30728, 10, -4 }, { -29544, 10, -4 }, { 18088, 10, -4 }, { -6917, 10, -4 }, { 43048, 10, -4 }, { 32005, 10, -4 }, { -32163, 10, -4 }, { 14004, 10, -4 }, { 9669, 10, -4 }, { -20085, 10, -4 }, { 1503, 10, -4 }, { -2833, 10, -4 }, { -33621, 10, -4 }, { -44836, 10, -4 }, { 51676, 10, -4 }, { 43306, 10, -4 }, { 46157, 10, -4 }, { 21914, 10, -4 }, { -39169, 10, -4 }, { -32661, 10, -4 }, { 63413, 10, -4 }, { 44519, 10, -4 }, { 57892, 10, -4 }, { 23125, 10, -4 }, { -42969, 10, -4 }, { -29873, 10, -4 }, { 6652, 10, -3 }, { 34428, 10, -4 }, { -54217, 10, -4 }, { -4009, 10, -3 }, { -33629, 10, -4 }, { 20416, 10, -4 }, { 12739, 10, -4 }, { -19896, 10, -4 }, { -1552, 10, -4 }, { -9162, 10, -4 }, { -42467, 10, -4 }, { -49991, 10, -4 }, { 49355, 10, -4 }, { 5126, 10, -3 }, { 3956, 10, -3 }, { 13061, 10, -4 }, { 70122, 10, -4 }, { 53294, 10, -4 }, { 60317, 10, -4 }, { 15282, 10, -4 }, { -48017, 10, -4 }, { -24822, 10, -4 }, { 75657, 10, -4 }, { 35369, 10, -4 }, { -42946, 10, -4 }, { -3147, 10, -3 }, { -7331, 10, -3 } }, y { { 2619, 10, -4 }, { -27984, 10, -4 }, { -23073, 10, -4 }, { -1271, 10, -4 }, { 2245, 10, -4 }, { -7468, 10, -4 }, { -19725, 10, -4 }, { -9173, 10, -4 }, { 133, 10, -2 }, { -19375, 10, -4 }, { -16365, 10, -4 }, { -47, 10, -2 }, { -2618, 10, -3 }, { -22493, 10, -4 }, { -1083, 10, -3 }, { -5338, 10, -4 }, { -28033, 10, -4 }, { -827, 10, -3 }, { 19548, 10, -4 }, { -17612, 10, -4 }, { 20935, 10, -4 }, { 17704, 10, -4 }, { 15492, 10, -4 }, { -15805, 10, -4 }, { 33432, 10, -4 }, { -25148, 10, -4 }, { 34818, 10, -4 }, { 30571, 10, -4 }, { 26566, 10, -4 }, { -24243, 10, -4 }, { 41066, 10, -4 }, { -25969, 10, -4 }, { 41357, 10, -4 }, { 39402, 10, -4 }, { -18585, 10, -4 }, { 2131, 10, -4 }, { -37042, 10, -4 }, { -29389, 10, -4 }, { -8644, 10, -4 }, { -38726, 10, -4 }, { -25458, 10, -4 }, { -1807, 10, -4 }, { 13957, 10, -4 }, { -18383, 10, -4 }, { 16362, 10, -4 }, { -15115, 10, -4 }, { 38304, 10, -4 }, { -31711, 10, -4 }, { 40763, 10, -4 }, { 32173, 10, -4 }, { 25151, 10, -4 }, { -30111, 10, -4 }, { 51876, 10, -4 }, { 514, 10, -2 }, { 4791, 10, -3 }, { -26767, 10, -4 } }, z { { -16085, 10, -4 }, { 2818, 10, -4 }, { 17878, 10, -4 }, { -2, 10, -2 }, { 6858, 10, -4 }, { -1045, 10, -4 }, { -2713, 10, -4 }, { 73, 10, -4 }, { 43, 10, -3 }, { -3782, 10, -4 }, { 8893, 10, -4 }, { -11817, 10, -4 }, { -3593, 10, -4 }, { 8058, 10, -4 }, { -12651, 10, -4 }, { -3049, 10, -4 }, { -5272, 10, -4 }, { 10997, 10, -4 }, { -4843, 10, -4 }, { -10589, 10, -4 }, { 6298, 10, -4 }, { -8017, 10, -4 }, { 4158, 10, -4 }, { 11257, 10, -4 }, { -4245, 10, -4 }, { -10329, 10, -4 }, { 6894, 10, -4 }, { -12162, 10, -4 }, { 12462, 10, -4 }, { 595, 10, -4 }, { 1623, 10, -4 }, { 6463, 10, -4 }, { -3759, 10, -4 }, { 8398, 10, -4 }, { 17385, 10, -4 }, { -19696, 10, -4 }, { -4009, 10, -4 }, { 15888, 10, -4 }, { -21215, 10, -4 }, { -5691, 10, -4 }, { -14591, 10, -4 }, { 19422, 10, -4 }, { -9687, 10, -4 }, { -19192, 10, -4 }, { 10631, 10, -4 }, { 1977, 10, -3 }, { -8394, 10, -4 }, { -18635, 10, -4 }, { 11489, 10, -4 }, { -21639, 10, -4 }, { 21974, 10, -4 }, { 797, 10, -4 }, { 2084, 10, -4 }, { -678, 10, -3 }, { 14802, 10, -4 }, { 10365, 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 "02609A7E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1239476, 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 { 50878, 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 { "10006869 2 18269554000181666207", "10439779 11 18195233426150698456", "1100329 8 18339078173495716744", "11763715 3 17976272553127014127", "12107183 9 18265045830746042146", "12107698 1 18410012160675140539", "12128747 34 18337111258862314302", "13533116 47 18264770033410641542", "13560911 43 18336262461275758120", "13782708 43 18113338634739486178", "14092694 8 17703791470041420047", "14118638 360 18261396693429500990", "14251764 38 18412542119703278644", "14347332 77 18341330080293304919", "14466204 15 18339073775338202098", "15001296 14 18334850636717064481", "15274700 232 17478339635003942758", "15815584 197 17631181783664163270", "17844677 252 18410294722378842814", "19311894 1 18268996384034521977", "21033648 29 17416662706015039018", "21315764 268 18337107964015873103", "22440779 20 16883904379904470434", "23559900 14 18271513226301012402", "23576562 1 18261122859258171868", "392239 28 18411428327910149787", "4144715 1 18410296908886474602", "460360 51 18410022039474207812", "508706 21 18338506435569670645", "6086070 43 18189874471033302814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68185, 10, -2 }, { 1579, 10, -2 }, { 581, 10, -2 }, { 127, 10, -2 }, { 645, 10, -2 }, { 52, 10, -1 }, { -1, 10, -2 }, { -652, 10, -2 }, { 68, 10, -2 }, { -309, 10, -2 }, { 54, 10, -2 }, { -52, 10, -2 }, { -14, 10, -2 }, { 91, 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 { 1494255, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3678, 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, 3, 23, 12, 25, 7, 22, 16, 5, 14, 11, 26, 17, 21, 13, 18, 9, 24, 6, 2, 15, 19, 20, 10, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.08", "10 -0.09", "11 -0.15", "12 -0.15", "13 -0.18", "14 -0.15", "15 -0.15", "16 0.33", "17 0.2", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.04", "23 0.23", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.66", "33 -0.15", "34 -0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.3", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.5", "6 0.1", "7 0.03", "8 0.1", "9 0.1" } }, { 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 { 7, 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 32 anion", "5 1 5 16 22 23 rings", "6 22 23 28 29 33 34 rings", "6 6 7 11 12 14 15 rings", "6 8 18 20 24 26 30 rings", "6 9 19 21 25 27 31 rings" } } }, count { heavy-atom 34, 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 } } }