PC-Compounds ::= { { id { id cid 20111424 }, 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 }, element { cl, s, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 19, 15, 18, 21, 29, 30, 31, 10, 11, 14, 12, 13, 15, 15, 21, 31, 51, 52, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 16, 17, 19, 40, 20, 41, 21, 23, 22, 22, 42, 43, 24, 44, 25, 26, 27, 45, 28, 46, 29, 47, 29, 48, 31, 49, 50 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 2, lbottom 21, right 23, rtop 24, rbottom 44, 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 }, conformers { { x { { -80747, 10, -4 }, { 6625, 10, -4 }, { 9494, 10, -4 }, { 65857, 10, -4 }, { 73455, 10, -4 }, { -44295, 10, -4 }, { -19925, 10, -4 }, { -725, 10, -3 }, { 70041, 10, -4 }, { -34706, 10, -4 }, { -41098, 10, -4 }, { -2056, 10, -3 }, { -3212, 10, -3 }, { -56073, 10, -4 }, { -8469, 10, -4 }, { -61823, 10, -4 }, { -62133, 10, -4 }, { 15321, 10, -4 }, { -73634, 10, -4 }, { -73944, 10, -4 }, { 588, 10, -3 }, { -79694, 10, -4 }, { 2859, 10, -3 }, { 38362, 10, -4 }, { 43115, 10, -4 }, { 42847, 10, -4 }, { 52353, 10, -4 }, { 52088, 10, -4 }, { 5684, 10, -3 }, { 65521, 10, -4 }, { 70085, 10, -4 }, { -37582, 10, -4 }, { -34626, 10, -4 }, { -50206, 10, -4 }, { -36075, 10, -4 }, { -17378, 10, -4 }, { -13934, 10, -4 }, { -37471, 10, -4 }, { -29653, 10, -4 }, { -57161, 10, -4 }, { -58, 10, -1 }, { -78685, 10, -4 }, { -88905, 10, -4 }, { 33123, 10, -4 }, { 39754, 10, -4 }, { 39238, 10, -4 }, { 5601, 10, -3 }, { 55547, 10, -4 }, { 55361, 10, -4 }, { 72281, 10, -4 }, { 72882, 10, -4 }, { 67213, 10, -4 } }, y { { -28078, 10, -4 }, { 12038, 10, -4 }, { 49733, 10, -4 }, { -13907, 10, -4 }, { -38552, 10, -4 }, { -1439, 10, -4 }, { 13801, 10, -4 }, { 33807, 10, -4 }, { -47345, 10, -4 }, { -1213, 10, -4 }, { 633, 10, -3 }, { 138, 10, -3 }, { 18197, 10, -4 }, { -8812, 10, -4 }, { 20965, 10, -4 }, { -14143, 10, -4 }, { -10851, 10, -4 }, { 26714, 10, -4 }, { -21512, 10, -4 }, { -18221, 10, -4 }, { 38117, 10, -4 }, { -23553, 10, -4 }, { 27996, 10, -4 }, { 17008, 10, -4 }, { 10634, 10, -4 }, { 12991, 10, -4 }, { 245, 10, -4 }, { 2603, 10, -4 }, { -377, 10, -3 }, { -2401, 10, -3 }, { -37153, 10, -4 }, { 6609, 10, -4 }, { -10805, 10, -4 }, { 10281, 10, -4 }, { -147, 10, -4 }, { -6982, 10, -4 }, { 1758, 10, -4 }, { 25174, 10, -4 }, { 23585, 10, -4 }, { -12783, 10, -4 }, { -6705, 10, -4 }, { -19779, 10, -4 }, { -29265, 10, -4 }, { 37821, 10, -4 }, { 13701, 10, -4 }, { 17866, 10, -4 }, { -4267, 10, -4 }, { -485, 10, -4 }, { -25655, 10, -4 }, { -21237, 10, -4 }, { -56742, 10, -4 }, { -45904, 10, -4 } }, z { { 21894, 10, -4 }, { -497, 10, -4 }, { 371, 10, -3 }, { -3175, 10, -4 }, { -10708, 10, -4 }, { -2157, 10, -4 }, { -388, 10, -4 }, { 187, 10, -3 }, { 10282, 10, -4 }, { -13228, 10, -4 }, { 984, 10, -3 }, { -8043, 10, -4 }, { 6339, 10, -4 }, { -3011, 10, -4 }, { 443, 10, -4 }, { 8525, 10, -4 }, { -15408, 10, -4 }, { 1163, 10, -4 }, { 7664, 10, -4 }, { -16269, 10, -4 }, { 2396, 10, -4 }, { -4732, 10, -4 }, { 1346, 10, -4 }, { 16, 10, -3 }, { 11622, 10, -4 }, { -12421, 10, -4 }, { 10501, 10, -4 }, { -13543, 10, -4 }, { -2081, 10, -4 }, { 6894, 10, -4 }, { 1013, 10, -4 }, { -20361, 10, -4 }, { -18551, 10, -4 }, { 14506, 10, -4 }, { 17131, 10, -4 }, { -1692, 10, -4 }, { -16773, 10, -4 }, { -218, 10, -4 }, { 15565, 10, -4 }, { 18254, 10, -4 }, { -24561, 10, -4 }, { -25916, 10, -4 }, { -5554, 10, -4 }, { 2465, 10, -4 }, { 21498, 10, -4 }, { -21445, 10, -4 }, { 19677, 10, -4 }, { -2337, 10, -3 }, { 10716, 10, -4 }, { 15058, 10, -4 }, { 7719, 10, -4 }, { 19924, 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 "0132E04000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 101947, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50754, 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 12463301336242891349", "10258705 36 17970920088417729923", "10693767 8 18338790212495598155", "10740516 88 17751093607658121315", "11408170 108 17971761219677722947", "11463208 1 18043822107095730371", "11578821 258 9439142944266891227", "117089 54 18337960000071691402", "11761917 116 18339367337054893886", "11761917 87 18335713771210254835", "12013929 112 17241590759906572119", "12661589 4 18270970051527334078", "13165053 103 17987503841772614101", "13248334 5 18124031497063032456", "13533116 47 18198624539434432297", "13627175 4 18341908371943793150", "13782708 43 18114735049430164285", "13911852 28 18411978065953941660", "14118638 360 18270969075589322561", "14201967 108 18339077069479151534", "14251764 75 9439398039020855964", "14344974 204 18124876756007753598", "14359421 15 17749100059088835010", "14565420 104 10807944768539852796", "14919807 6 17823398467473752077", "15152005 1 18341048511128605086", "15152005 304 18411429396814947298", "15510800 12 18260830414512785882", "155225 6 9511453438314560750", "15684393 108 18260835937982971862", "15685185 35 8358243861228862967", "1577012 14 17487629748164865149", "15803439 3 14779559954655658032", "16067689 68 17630899196269843034", "16728300 4 18273213097548758469", "16993089 31 18041563676274019339", "16993427 108 18342453729378262662", "17492 89 18338514141500972936", "19303781 99 18337375047443833654", "19309040 13 11025807487715198120", "1979834 28 16988576722415422788", "19841028 212 18335135367668882162", "20028762 73 18060140993769500335", "2026 5 18337669828382655999", "20691028 202 9006761087190170998", "208703 8 18337945706467684626", "21130935 74 18342457105924463609", "21344244 181 18113901623415555419", "21585483 132 18042115471822996074", "21682296 61 18410293618751173497", "21792938 703 18259990375440660674", "2303208 19 17751071621746288453", "23522609 53 18051730803707790633", "23569914 2 13396685377072014203", "23569943 247 18338518521644812315", "24983565 74 18268982258310234863", "270888 7 9007051371007720604", "27425 322 11025795392713070904", "2748736 6 9006764368539592050", "3383291 50 18338231673864532611", "34797466 226 16517086435921971645", "3504750 166 18131632271206528489", "3918712 181 8502654796732255718", "393628 194 9367045758444274234", "406291 66 18411134693707677998", "44880568 143 16950554493730332253", "474113 269 18271515456201292959", "49967989 163 14708057751903217171", "5718773 13 18410853235778240158", "57634706 306 10591774155890558769", "5874358 3 17130966803212947399", "6327066 14 8934994872054525968", "636783 213 17988351693591913255", "6712543 237 15698283308944267525", "7970288 3 18410853248800331042", "9555976 147 17489038045870230769", "9849439 229 9439400242370902472", "9962374 69 18055624260253730405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60615, 10, -2 }, { 2652, 10, -2 }, { 559, 10, -2 }, { 141, 10, -2 }, { 1452, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { 3993, 10, -2 }, { 105, 10, -2 }, { -1035, 10, -2 }, { 133, 10, -2 }, { 188, 10, -2 }, { 83, 10, -2 }, { 38, 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 { 128663, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3402, 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, 37, 25, 31, 32, 24, 47, 36, 29, 54, 34, 5, 22, 15, 53, 45, 28, 16, 26, 13, 49, 43, 46, 30, 21, 17, 4, 20, 41, 42, 27, 33, 11, 51, 19, 9, 12, 23, 18, 39, 48, 14, 6, 35, 3, 52, 50, 8, 2, 44, 40, 7, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.37", "11 0.37", "12 0.37", "13 0.37", "14 0.1", "15 0.64", "16 -0.15", "17 -0.15", "18 0.12", "19 0.18", "2 -0.24", "20 -0.15", "21 0.77", "22 -0.15", "23 -0.18", "24 0.03", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.57", "30 0.34", "31 0.57", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "51 0.37", "52 0.37", "6 -0.84", "7 -0.79", "8 -0.66", "9 -0.8" } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "1 9 donor", "5 2 8 15 18 21 rings", "6 14 16 17 19 20 22 rings", "6 24 25 26 27 28 29 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 31, 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 2 } } }