PC-Compounds ::= { { id { id cid 2746740 }, 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 }, element { cl, s, s, o, o, o, n, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 25, 26 }, aid2 { 24, 12, 21, 21, 25, 16, 10, 10, 11, 16, 27, 15, 16, 31, 21, 26, 25, 12, 13, 14, 17, 28, 18, 29, 19, 20, 18, 30, 32, 22, 33, 23, 34, 24, 35, 24, 36, 26, 37 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single } }, 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 }, conformers { { x { { 77313, 10, -4 }, { -24247, 10, -4 }, { -30021, 10, -4 }, { 20281, 10, -4 }, { -46858, 10, -4 }, { -37537, 10, -4 }, { 2516, 10, -4 }, { 22298, 10, -4 }, { -3653, 10, -3 }, { -40916, 10, -4 }, { -749, 10, -3 }, { -19917, 10, -4 }, { -4429, 10, -4 }, { -29509, 10, -4 }, { 35295, 10, -4 }, { 15488, 10, -4 }, { -14022, 10, -4 }, { -26562, 10, -4 }, { 40238, 10, -4 }, { 43345, 10, -4 }, { -30836, 10, -4 }, { 53232, 10, -4 }, { 56339, 10, -4 }, { 61283, 10, -4 }, { -38049, 10, -4 }, { -40704, 10, -4 }, { -121, 10, -4 }, { 4936, 10, -4 }, { -39345, 10, -4 }, { -11746, 10, -4 }, { 17044, 10, -4 }, { -3403, 10, -3 }, { 34075, 10, -4 }, { 40265, 10, -4 }, { 56953, 10, -4 }, { 6251, 10, -3 }, { -45693, 10, -4 } }, y { { -18278, 10, -4 }, { 9328, 10, -4 }, { -19518, 10, -4 }, { 19072, 10, -4 }, { -37863, 10, -4 }, { -45342, 10, -4 }, { 12529, 10, -4 }, { 614, 10, -4 }, { 736, 10, -4 }, { -35748, 10, -4 }, { 22024, 10, -4 }, { 21653, 10, -4 }, { 31727, 10, -4 }, { 31204, 10, -4 }, { -3848, 10, -4 }, { 11568, 10, -4 }, { 41279, 10, -4 }, { 41019, 10, -4 }, { -14951, 10, -4 }, { 2791, 10, -4 }, { -2842, 10, -4 }, { -19413, 10, -4 }, { -1672, 10, -4 }, { -12774, 10, -4 }, { -22612, 10, -4 }, { -10685, 10, -4 }, { 56, 10, -2 }, { 32755, 10, -4 }, { 31201, 10, -4 }, { 48929, 10, -4 }, { -4732, 10, -4 }, { 48457, 10, -4 }, { -2022, 10, -3 }, { 11441, 10, -4 }, { -28077, 10, -4 }, { 3591, 10, -4 }, { -9663, 10, -4 } }, z { { 4666, 10, -4 }, { -20213, 10, -4 }, { -12687, 10, -4 }, { 8749, 10, -4 }, { 1698, 10, -3 }, { -1485, 10, -4 }, { -498, 10, -3 }, { -5541, 10, -4 }, { 1997, 10, -4 }, { 6023, 10, -4 }, { -1835, 10, -4 }, { -7973, 10, -4 }, { 7594, 10, -4 }, { -461, 10, -3 }, { -3131, 10, -4 }, { 308, 10, -4 }, { 10957, 10, -4 }, { 4855, 10, -4 }, { -9977, 10, -4 }, { 6126, 10, -4 }, { -9183, 10, -4 }, { -7565, 10, -4 }, { 8537, 10, -4 }, { 1692, 10, -4 }, { 2149, 10, -4 }, { 8546, 10, -4 }, { -11939, 10, -4 }, { 12837, 10, -4 }, { -9246, 10, -4 }, { 18326, 10, -4 }, { -12415, 10, -4 }, { 7474, 10, -4 }, { -17217, 10, -4 }, { 11822, 10, -4 }, { -12972, 10, -4 }, { 15776, 10, -4 }, { 18097, 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 "0029E97400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 713074, 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 { 50875, 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 { "10462674 296 17769640233898429998", "107951 10 17981323396354983885", "11756154 5 18410573964288804513", "12107183 9 18125461915357778091", "12760667 363 18411695487613189261", "12969540 37 17617097344897265637", "12990986 174 18410576214366208239", "13631057 29 18335698330369892498", "13911852 28 18195244640727084903", "14251740 79 17967533458572943442", "14844126 61 18412823551914471475", "14863182 85 17110444646140317781", "14866123 147 18410859833364939265", "14950920 106 16414913183364137962", "15927050 60 17766276475978769813", "17138139 8 17749381603269909602", "17492 89 18409728504271774844", "17844677 252 18201152170927581196", "17859628 70 17472142151628864059", "18927931 339 18130500843302158764", "19611394 137 18341321276443382840", "20775530 9 18116709814994583363", "21315759 227 18335411370788530022", "229767 44 18199488609844910153", "23466295 7 18408888438596194305", "23523787 8 17464770716396925127", "23559900 14 18341877585755755064", "3383291 50 18411698747825669507", "3737641 26 18198068181770175876", "4015057 19 17344034460636241880", "4073 2 18198339564512289342", "437815 12 18339071692632342295", "4409770 3 18335697196873216013", "44802255 64 17606394350657016285", "484985 159 18335699404259292617", "4921388 177 18338233739458731116", "5047190 19 18335428929137672850", "5104073 3 18129087932754153312", "5309563 4 18339922748438721239", "5372103 7 12894247093514695291", "56633871 153 18268999868060601163", "6431902 208 18411693297132908630", "6441014 3 18264768929472977066", "6695519 79 16988263370924754658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5071, 10, -1 }, { 1479, 10, -2 }, { 568, 10, -2 }, { 131, 10, -2 }, { 3158, 10, -2 }, { 117, 10, -2 }, { 21, 10, -2 }, { 1301, 10, -2 }, { -224, 10, -2 }, { -114, 10, -1 }, { -216, 10, -2 }, { -104, 10, -2 }, { 27, 10, -2 }, { 165, 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 { 1060681, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2868, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 84, 80, 81, 71, 87, 59, 41, 15, 63, 90, 16, 56, 21, 86, 54, 32, 29, 64, 83, 89, 1, 88, 18, 85, 31, 43, 12, 30, 10, 91, 82, 92, 49, 36, 40, 73, 13, 69, 93, 25, 48, 50, 20, 61, 39, 27, 52, 68, 65, 62, 78, 47, 7, 26, 14, 77, 11, 51, 55, 72, 9, 74, 45, 79, 5, 34, 60, 38, 46, 37, 42, 57, 66, 33, 76, 67, 53, 58, 44, 35, 70, 75, 6, 17, 28, 22, 19, 8, 3, 24, 23, 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 { "37", "1 -0.18", "10 0.96", "11 0.12", "12 0.1", "13 -0.15", "14 -0.15", "15 0.12", "16 0.69", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.16", "20 -0.15", "21 0.43", "22 -0.15", "23 -0.15", "24 0.18", "25 0.12", "26 0.08", "27 0.37", "28 0.15", "29 0.15", "3 -0.08", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "5 -0.52", "6 -0.52", "7 -0.55", "8 -0.55", "9 -0.57" } }, { 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 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 3 9 21 25 26 rings", "6 11 12 13 14 17 18 rings", "6 15 19 20 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }