PC-Compounds ::= { { id { id cid 132123 }, 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 { o, o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23 }, aid2 { 15, 16, 24, 37, 24, 10, 12, 14, 12, 18, 30, 13, 14, 15, 17, 31, 16, 18, 11, 25, 26, 15, 27, 28, 13, 16, 29, 19, 20, 32, 22, 33, 23, 34, 22, 23, 24, 35, 36 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, 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 { { 405, 10, -3 }, { 20097, 10, -4 }, { -52313, 10, -4 }, { -5705, 10, -3 }, { 31103, 10, -4 }, { 17424, 10, -4 }, { 32977, 10, -4 }, { 1874, 10, -4 }, { 12055, 10, -4 }, { 3282, 10, -3 }, { 21973, 10, -4 }, { 24272, 10, -4 }, { 25458, 10, -4 }, { 36233, 10, -4 }, { 8206, 10, -4 }, { 19147, 10, -4 }, { -10947, 10, -4 }, { 11571, 10, -4 }, { -18672, 10, -4 }, { -15515, 10, -4 }, { -36055, 10, -4 }, { -31313, 10, -4 }, { -28157, 10, -4 }, { -49238, 10, -4 }, { 33086, 10, -4 }, { 42656, 10, -4 }, { 24015, 10, -4 }, { 21954, 10, -4 }, { 42218, 10, -4 }, { 16444, 10, -4 }, { 6885, 10, -4 }, { 6012, 10, -4 }, { -15723, 10, -4 }, { -9431, 10, -4 }, { -37328, 10, -4 }, { -31453, 10, -4 }, { -61222, 10, -4 } }, y { { 30812, 10, -4 }, { -37347, 10, -4 }, { -15294, 10, -4 }, { -3509, 10, -4 }, { 6509, 10, -4 }, { -2155, 10, -4 }, { -12603, 10, -4 }, { 16482, 10, -4 }, { -25561, 10, -4 }, { 20384, 10, -4 }, { 29512, 10, -4 }, { -3031, 10, -4 }, { -14626, 10, -4 }, { 206, 10, -4 }, { 25849, 10, -4 }, { -26862, 10, -4 }, { 10791, 10, -4 }, { -1397, 10, -3 }, { 14769, 10, -4 }, { 135, 10, -3 }, { -367, 10, -4 }, { 9151, 10, -4 }, { -4268, 10, -4 }, { -622, 10, -3 }, { 21041, 10, -4 }, { 23533, 10, -4 }, { 39913, 10, -4 }, { 29113, 10, -4 }, { 5453, 10, -4 }, { 6374, 10, -4 }, { 1321, 10, -3 }, { -12859, 10, -4 }, { 22098, 10, -4 }, { -1765, 10, -4 }, { 12324, 10, -4 }, { -11645, 10, -4 }, { -19177, 10, -4 } }, z { { 11314, 10, -4 }, { -4248, 10, -4 }, { -9635, 10, -4 }, { 9215, 10, -4 }, { -2246, 10, -4 }, { 15932, 10, -4 }, { -1388, 10, -3 }, { -719, 10, -3 }, { 14049, 10, -4 }, { 1277, 10, -4 }, { -442, 10, -3 }, { 4489, 10, -4 }, { -2652, 10, -4 }, { -13363, 10, -4 }, { 881, 10, -4 }, { 2014, 10, -4 }, { -5373, 10, -4 }, { 20056, 10, -4 }, { 5417, 10, -4 }, { -14423, 10, -4 }, { -182, 10, -3 }, { 7207, 10, -4 }, { -12635, 10, -4 }, { 35, 10, -4 }, { 12215, 10, -4 }, { -2396, 10, -4 }, { -163, 10, -3 }, { -15379, 10, -4 }, { -20687, 10, -4 }, { 21338, 10, -4 }, { -15421, 10, -4 }, { 29499, 10, -4 }, { 12781, 10, -4 }, { -22869, 10, -4 }, { 15686, 10, -4 }, { -19897, 10, -4 }, { -8296, 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 "0002041B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 63469, 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 { 61108, 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 { "11578080 2 17750221531105597157", "11961588 58 17314809588310117348", "12107183 9 17982461391211349025", "12553582 1 18340195319805204927", "12596599 1 18272378516271867761", "12778500 126 17702967850238350649", "13464513 79 18413106169468553406", "13533116 47 18270679883378248279", "13617811 41 15864064408912938191", "13726171 33 15697460899705518800", "15324115 91 16298381327972780395", "15635459 17 18259705601200844771", "15664445 248 17313106362582754533", "17492 54 17749970950129086172", "17818456 19 18058458599841843697", "20291156 8 18269556048411736701", "20645477 70 18335410322890382261", "21197605 99 17758125082811236139", "21421861 104 18410294696730248073", "21731516 1 18123182407886898908", "2255824 54 18335700610575968996", "22749437 52 9150870785738465053", "23559900 14 17631465479449708189", "238 59 18187370947322792472", "2818148 4 17908157485779111950", "3323516 105 18187366540839359777", "57527585 21 15578419954200090222", "59682541 52 18047999031905043543", "6669772 16 18114738365398137584" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44553, 10, -2 }, { 86, 10, -1 }, { 348, 10, -2 }, { 145, 10, -2 }, { 1269, 10, -2 }, { 38, 10, -2 }, { 22, 10, -2 }, { 244, 10, -2 }, { -118, 10, -2 }, { -345, 10, -2 }, { 45, 10, -2 }, { -26, 10, -2 }, { 42, 10, -2 }, { -41, 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 { 976183, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2396, 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 { 1, 31, 18, 8, 10, 3, 26, 35, 2, 17, 5, 7, 24, 11, 29, 14, 4, 38, 23, 22, 28, 33, 37, 36, 6, 25, 15, 13, 30, 32, 9, 19, 27, 12, 21, 20, 16, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.57", "10 0.26", "11 0.06", "12 -0.07", "13 0.14", "14 0.04", "15 0.57", "16 0.87", "17 0.12", "18 0.44", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 0.63", "29 0.15", "3 -0.65", "30 0.4", "31 0.37", "32 0.06", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.57", "5 0.05", "6 -0.53", "7 -0.57", "8 -0.55", "9 -0.66" } }, { 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 { 6, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 8 donor", "1 9 donor", "3 3 4 24 anion", "3 5 7 14 cation", "5 5 7 12 13 14 rings", "6 17 19 20 21 22 23 rings", "6 6 9 12 13 16 18 rings" } } }, count { heavy-atom 24, 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 9 } } }