PC-Compounds ::= { { id { id cid 60434846 }, 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 }, element { o, o, o, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25 }, aid2 { 12, 18, 23, 19, 24, 22, 25, 6, 7, 12, 8, 10, 26, 9, 27, 28, 13, 29, 30, 11, 31, 32, 33, 34, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 17, 44, 17, 20, 21, 45, 19, 20, 22, 46, 22, 47, 24, 48, 49, 50, 51, 52, 53, 54 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 8, bottom 10, below 26, parity any, type tetrahedral }, planar { left 15, ltop 12, lbottom 44, right 17, rtop 45, rbottom 16, 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, 52, 53, 54 }, conformers { { x { { 27806, 10, -4 }, { -31246, 10, -4 }, { -52233, 10, -4 }, { -45538, 10, -4 }, { 36316, 10, -4 }, { 50531, 10, -4 }, { 33035, 10, -4 }, { 53388, 10, -4 }, { 32655, 10, -4 }, { 55173, 10, -4 }, { 29481, 10, -4 }, { 26023, 10, -4 }, { 48909, 10, -4 }, { 15683, 10, -4 }, { 12183, 10, -4 }, { -12222, 10, -4 }, { 1703, 10, -4 }, { -28761, 10, -4 }, { -38933, 10, -4 }, { -15396, 10, -4 }, { -22382, 10, -4 }, { -3575, 10, -3 }, { -44799, 10, -4 }, { -54272, 10, -4 }, { -41354, 10, -4 }, { 5629, 10, -3 }, { 40541, 10, -4 }, { 23694, 10, -4 }, { 64178, 10, -4 }, { 48583, 10, -4 }, { 25494, 10, -4 }, { 42451, 10, -4 }, { 50548, 10, -4 }, { 52798, 10, -4 }, { 66023, 10, -4 }, { 29871, 10, -4 }, { 37051, 10, -4 }, { 53475, 10, -4 }, { 51929, 10, -4 }, { 38034, 10, -4 }, { 1527, 10, -3 }, { 13096, 10, -4 }, { 8021, 10, -4 }, { 10611, 10, -4 }, { 354, 10, -3 }, { -7771, 10, -4 }, { -19325, 10, -4 }, { -45941, 10, -4 }, { -46699, 10, -4 }, { -52836, 10, -4 }, { -6466, 10, -3 }, { -50421, 10, -4 }, { -35786, 10, -4 }, { -35856, 10, -4 } }, y { { 21716, 10, -4 }, { -22696, 10, -4 }, { -2977, 10, -4 }, { 23215, 10, -4 }, { 1161, 10, -4 }, { 4552, 10, -4 }, { -12502, 10, -4 }, { 15707, 10, -4 }, { -21984, 10, -4 }, { 8593, 10, -4 }, { -36401, 10, -4 }, { 10004, 10, -4 }, { 12115, 10, -4 }, { -37491, 10, -4 }, { 4422, 10, -4 }, { 8244, 10, -4 }, { 12436, 10, -4 }, { -9266, 10, -4 }, { 281, 10, -4 }, { -5274, 10, -4 }, { 17751, 10, -4 }, { 13783, 10, -4 }, { -25904, 10, -4 }, { -16251, 10, -4 }, { 36768, 10, -4 }, { -4326, 10, -4 }, { -16001, 10, -4 }, { -12646, 10, -4 }, { 17686, 10, -4 }, { 25104, 10, -4 }, { -18613, 10, -4 }, { -21902, 10, -4 }, { 17898, 10, -4 }, { 807, 10, -4 }, { 10098, 10, -4 }, { -42747, 10, -4 }, { -4016, 10, -3 }, { 2729, 10, -4 }, { 19975, 10, -4 }, { 11101, 10, -4 }, { -32727, 10, -4 }, { -48036, 10, -4 }, { -33013, 10, -4 }, { -5846, 10, -4 }, { 22886, 10, -4 }, { -12949, 10, -4 }, { 28108, 10, -4 }, { -25631, 10, -4 }, { -36139, 10, -4 }, { -16212, 10, -4 }, { -19007, 10, -4 }, { 42877, 10, -4 }, { 40271, 10, -4 }, { 38299, 10, -4 } }, z { { 7309, 10, -4 }, { -2523, 10, -4 }, { -1198, 10, -4 }, { 1751, 10, -4 }, { 581, 10, -4 }, { 257, 10, -4 }, { -3274, 10, -4 }, { -9881, 10, -4 }, { 8665, 10, -4 }, { 14211, 10, -4 }, { 4627, 10, -4 }, { 3933, 10, -4 }, { -23991, 10, -4 }, { -1674, 10, -4 }, { 3555, 10, -4 }, { 236, 10, -4 }, { 602, 10, -4 }, { -1395, 10, -4 }, { -641, 10, -4 }, { -1108, 10, -4 }, { 1261, 10, -4 }, { 838, 10, -4 }, { 732, 10, -4 }, { -6121, 10, -4 }, { 3247, 10, -4 }, { -2639, 10, -4 }, { -10479, 10, -4 }, { -8948, 10, -4 }, { -10054, 10, -4 }, { -6937, 10, -4 }, { 16237, 10, -4 }, { 13612, 10, -4 }, { 17645, 10, -4 }, { 21542, 10, -4 }, { 14342, 10, -4 }, { 13554, 10, -4 }, { -2348, 10, -4 }, { -27288, 10, -4 }, { -30988, 10, -4 }, { -24651, 10, -4 }, { -11508, 10, -4 }, { -3103, 10, -4 }, { 4731, 10, -4 }, { 651, 10, -3 }, { -1812, 10, -4 }, { -2081, 10, -4 }, { 2354, 10, -4 }, { 1164, 10, -3 }, { -2648, 10, -4 }, { -16997, 10, -4 }, { -4054, 10, -4 }, { 3877, 10, -4 }, { -5513, 10, -4 }, { 12597, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039A299E00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 747621, 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 { 40645, 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 { "10366900 7 18337957903694445842", "10595046 47 18335702766860223156", "10616163 171 18411698811485775035", "10912923 1 17967812760597233104", "1100329 8 17979070475554710603", "11578080 2 17532638049761264391", "12107183 9 17906168451969579545", "12236239 1 17749385996646828181", "12596602 18 17131837615562523107", "12616971 3 17530684290724127204", "13073987 5 18411416172693857009", "13533116 47 18412820262254716495", "13583140 156 17917698124235633945", "13617811 41 18335696208798473501", "13631057 29 18341893060337507155", "14617045 38 18339930406312376439", "14790565 3 18337676442273199372", "15196674 1 18339640044758056683", "15250474 111 18410003317326896043", "15537594 2 18272652397841974831", "17492 89 18411697652087594571", "17844677 252 18342180011266288160", "17857418 61 18409720777219089763", "17909252 39 17488481693593211214", "1813 80 17095810918951053541", "18681886 176 18335419119516511512", "20567600 347 18260824917403325706", "21033648 29 14979673247789102971", "21054139 6 18336828684447971638", "21421861 104 17898282810894931336", "21673915 165 18410852174515584418", "22393880 68 18342746178529346854", "23559900 14 17771350764162195070", "239999 70 17917715747082398884", "338550 245 18408884045171769726", "34797466 226 17845664767014934812", "4073 2 18408605867932974360", "4214541 1 18412824681491383505", "463206 1 17978505670207663439", "5104073 3 18340767035734084995", "5309563 4 18050009093337120563", "59755656 215 18410571833848044479", "633830 44 17313394361503803121", "6823239 73 17987525797329543198", "9709674 26 18410014308248524323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48603, 10, -2 }, { 1405, 10, -2 }, { 407, 10, -2 }, { 107, 10, -2 }, { 4, 10, -2 }, { 236, 10, -2 }, { 44, 10, -2 }, { -245, 10, -2 }, { 147, 10, -2 }, { -136, 10, -2 }, { -35, 10, -2 }, { 192, 10, -2 }, { -37, 10, -2 }, { -147, 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 { 996768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2803, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 50, 11, 67, 75, 45, 24, 42, 7, 76, 15, 23, 58, 44, 41, 66, 30, 32, 61, 14, 20, 38, 52, 62, 47, 71, 68, 8, 35, 2, 43, 73, 79, 18, 10, 26, 56, 37, 39, 5, 21, 19, 69, 33, 77, 74, 29, 57, 63, 72, 49, 65, 13, 12, 1, 51, 40, 9, 17, 28, 46, 22, 4, 16, 60, 64, 54, 27, 36, 53, 31, 70, 78, 48, 6, 34, 59, 25, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.57", "12 0.62", "15 -0.14", "16 0.03", "17 -0.18", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 0.28", "24 0.28", "25 0.28", "3 -0.36", "4 -0.36", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.66", "6 0.3", "7 0.3" } }, { 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 { 98, 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 { "8", "1 1 acceptor", "1 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 16 18 19 20 21 22 rings", "6 2 3 18 19 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }