PC-Compound ::= { id { id cid 56642873 }, 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 }, element { f, o, o, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 26, 26, 27, 27, 28, 29, 30 }, aid2 { 21, 25, 28, 47, 29, 48, 8, 10, 12, 7, 18, 25, 43, 9, 14, 11, 15, 13, 31, 32, 12, 18, 33, 19, 20, 16, 34, 17, 35, 17, 36, 37, 38, 21, 39, 22, 40, 23, 23, 41, 42, 25, 26, 27, 29, 44, 28, 45, 30, 30, 46 }, order { single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single } }, stereo { planar { left 6, ltop -1, lbottom 7, right 18, rtop 11, rbottom 38, 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 }, conformers { { x { { -43068, 10, -4 }, { 32383, 10, -4 }, { 68729, 10, -4 }, { 83223, 10, -4 }, { -28593, 10, -4 }, { 1347, 10, -3 }, { 26543, 10, -4 }, { -30501, 10, -4 }, { -18018, 10, -4 }, { -38942, 10, -4 }, { -8569, 10, -4 }, { -15371, 10, -4 }, { -47305, 10, -4 }, { -42202, 10, -4 }, { -17147, 10, -4 }, { -41093, 10, -4 }, { -28768, 10, -4 }, { 5569, 10, -4 }, { -41201, 10, -4 }, { -6114, 10, -3 }, { -48931, 10, -4 }, { -6887, 10, -3 }, { -62765, 10, -4 }, { 49576, 10, -4 }, { 35431, 10, -4 }, { 59883, 10, -4 }, { 52548, 10, -4 }, { 65829, 10, -4 }, { 73164, 10, -4 }, { 76136, 10, -4 }, { -4507, 10, -3 }, { -34199, 10, -4 }, { -1193, 10, -3 }, { -5184, 10, -3 }, { -7625, 10, -4 }, { -49991, 10, -4 }, { -28157, 10, -4 }, { 9726, 10, -4 }, { -30458, 10, -4 }, { -66032, 10, -4 }, { -79641, 10, -4 }, { -68781, 10, -4 }, { 2922, 10, -3 }, { 5763, 10, -3 }, { 44711, 10, -4 }, { 86487, 10, -4 }, { 60428, 10, -4 }, { 79369, 10, -4 } }, y { { 3514, 10, -3 }, { 18261, 10, -4 }, { -1265, 10, -3 }, { 15114, 10, -4 }, { -3862, 10, -4 }, { -585, 10, -4 }, { -2207, 10, -4 }, { -16212, 10, -4 }, { -2066, 10, -3 }, { 4362, 10, -4 }, { -10555, 10, -4 }, { -358, 10, -4 }, { 11665, 10, -4 }, { -2371, 10, -3 }, { -33201, 10, -4 }, { -36118, 10, -4 }, { -4081, 10, -3 }, { -10486, 10, -4 }, { 20189, 10, -4 }, { 9899, 10, -4 }, { 26948, 10, -4 }, { 16658, 10, -4 }, { 25182, 10, -4 }, { 5523, 10, -4 }, { 7824, 10, -4 }, { 11468, 10, -4 }, { -2582, 10, -4 }, { -4742, 10, -4 }, { 9307, 10, -4 }, { 1202, 10, -4 }, { -2144, 10, -4 }, { 11659, 10, -4 }, { 907, 10, -3 }, { -20179, 10, -4 }, { -37018, 10, -4 }, { -42197, 10, -4 }, { -50492, 10, -4 }, { -19347, 10, -4 }, { 21784, 10, -4 }, { 3294, 10, -4 }, { 15284, 10, -4 }, { 30446, 10, -4 }, { -10952, 10, -4 }, { 1776, 10, -3 }, { -7099, 10, -4 }, { -481, 10, -4 }, { -15948, 10, -4 }, { 20372, 10, -4 } }, z { { 20786, 10, -4 }, { -11143, 10, -4 }, { 23825, 10, -4 }, { -122, 10, -2 }, { -11007, 10, -4 }, { -5179, 10, -4 }, { -2042, 10, -4 }, { -523, 10, -3 }, { -821, 10, -4 }, { -16894, 10, -4 }, { -4155, 10, -4 }, { -10405, 10, -4 }, { -6682, 10, -4 }, { -3586, 10, -4 }, { 5542, 10, -4 }, { 2754, 10, -4 }, { 7255, 10, -4 }, { -1683, 10, -4 }, { 2517, 10, -4 }, { -6441, 10, -4 }, { 11958, 10, -4 }, { 3, 10, -1 }, { 12199, 10, -4 }, { -1501, 10, -4 }, { -5427, 10, -4 }, { -8779, 10, -4 }, { 9455, 10, -4 }, { 13134, 10, -4 }, { -5102, 10, -4 }, { 5855, 10, -4 }, { -23249, 10, -4 }, { -23573, 10, -4 }, { -14458, 10, -4 }, { -7083, 10, -4 }, { 9114, 10, -4 }, { 4181, 10, -4 }, { 12154, 10, -4 }, { 345, 10, -3 }, { 2433, 10, -4 }, { -13549, 10, -4 }, { 3189, 10, -4 }, { 1955, 10, -3 }, { 2349, 10, -4 }, { -17357, 10, -4 }, { 15472, 10, -4 }, { 8722, 10, -4 }, { 27673, 10, -4 }, { -19418, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03604D3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 706108, 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 { 50844, 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 { "10 15 17967817132704862605", "10319926 262 18339069505977134290", "10411042 1 17833835246488444943", "10595046 47 17824260625912508678", "10816530 145 18260827107604687277", "11315181 36 17968936516940725566", "12107183 9 18260544511551263196", "12522641 68 18131065988474583103", "12988421 55 18336262320006002285", "13540713 5 17678754550873340759", "15021287 119 16950284017900790693", "15183329 4 18334851723812704300", "15352257 5 13407071458202223616", "1577012 14 18186515527983218902", "16993089 31 14562807690963879242", "17844677 252 18191309479983994588", "18603816 31 13840556211545417353", "21033648 29 17703210906890821274", "21130935 74 18335413604741710386", "21424621 283 18271529676352836137", "21756936 100 18272930506249354519", "220451 1 17822007623650210294", "23081809 10 17822285825824996102", "23522609 53 17823438105294689220", "23569943 247 16806703137322259978", "3663271 9 18187640349832281562", "397830 11 12108077733795828686", "4073 2 18410298021272474486", "437795 51 16009029428833885136", "445580 204 18059857234049873321", "44802255 64 16845852403863963245", "497634 4 17823126985820757054", "5104073 3 18261666082389508504", "5937810 71 18261966258039584900", "59755656 520 18333728009812100023", "6299153 45 18260543386153748298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57756, 10, -2 }, { 2322, 10, -2 }, { 398, 10, -2 }, { 144, 10, -2 }, { 4159, 10, -2 }, { 271, 10, -2 }, { -45, 10, -2 }, { -1369, 10, -2 }, { -397, 10, -2 }, { -923, 10, -2 }, { -171, 10, -2 }, { 45, 10, -2 }, { -56, 10, -2 }, { -333, 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 { 1276096, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3111, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 26, 128, 113, 120, 125, 17, 63, 91, 67, 74, 73, 62, 119, 81, 94, 92, 15, 111, 51, 103, 127, 86, 49, 124, 109, 80, 83, 93, 98, 95, 68, 85, 78, 71, 66, 126, 105, 107, 117, 114, 99, 12, 118, 100, 110, 38, 46, 77, 106, 97, 102, 24, 112, 23, 59, 90, 87, 54, 82, 40, 50, 19, 45, 116, 84, 43, 69, 55, 122, 72, 115, 34, 44, 48, 47, 58, 37, 52, 61, 79, 22, 28, 65, 33, 16, 35, 75, 89, 11, 25, 13, 39, 18, 123, 53, 96, 88, 29, 21, 121, 30, 70, 57, 60, 4, 10, 101, 36, 27, 31, 41, 14, 9, 76, 56, 64, 42, 104, 20, 6, 3, 8, 2, 5, 32, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "45", "1 -0.19", "10 0.4", "11 -0.09", "12 -0.3", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.48", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "24 0.09", "25 0.54", "26 -0.15", "27 -0.15", "28 0.08", "29 0.08", "3 -0.53", "30 -0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.06", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.45", "48 0.45", "5 0.05", "6 -0.51", "7 -0.37", "8 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 6 acceptor", "1 7 donor", "5 5 8 9 11 12 rings", "6 13 19 20 21 22 23 rings", "6 24 26 27 28 29 30 rings", "6 8 9 14 15 16 17 rings" } } }, count { heavy-atom 30, 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 10 } }