PC-Compounds ::= { { id { id cid 16001900 }, 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 }, element { s, o, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 22, 18, 25, 19, 26, 21, 27, 24, 28, 10, 12, 33, 14, 22, 38, 12, 22, 10, 13, 29, 30, 31, 32, 12, 14, 15, 17, 20, 16, 18, 34, 19, 35, 21, 36, 19, 23, 37, 24, 24, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 23956, 10, -4 }, { 25201, 10, -4 }, { 46418, 10, -4 }, { -27284, 10, -4 }, { -51306, 10, -4 }, { -156, 10, -3 }, { 306, 10, -2 }, { 10948, 10, -4 }, { -21028, 10, -4 }, { -10954, 10, -4 }, { 18625, 10, -4 }, { 9179, 10, -4 }, { -29096, 10, -4 }, { 29314, 10, -4 }, { 17267, 10, -4 }, { 38668, 10, -4 }, { -24412, 10, -4 }, { 26619, 10, -4 }, { 3729, 10, -3 }, { -41055, 10, -4 }, { -31876, 10, -4 }, { 21554, 10, -4 }, { -48519, 10, -4 }, { -43928, 10, -4 }, { 17478, 10, -4 }, { 57814, 10, -4 }, { -18885, 10, -4 }, { -61031, 10, -4 }, { -16041, 10, -4 }, { -27849, 10, -4 }, { -16212, 10, -4 }, { -5946, 10, -4 }, { -3324, 10, -4 }, { 9098, 10, -4 }, { 46982, 10, -4 }, { -15064, 10, -4 }, { -44701, 10, -4 }, { 38402, 10, -4 }, { -57893, 10, -4 }, { 20794, 10, -4 }, { 18794, 10, -4 }, { 6883, 10, -4 }, { 64094, 10, -4 }, { 63633, 10, -4 }, { 54765, 10, -4 }, { -24094, 10, -4 }, { -9688, 10, -4 }, { -16265, 10, -4 }, { -68535, 10, -4 }, { -66017, 10, -4 }, { -56247, 10, -4 } }, y { { 45823, 10, -4 }, { -29077, 10, -4 }, { -24063, 10, -4 }, { -1687, 10, -3 }, { -20281, 10, -4 }, { 15239, 10, -4 }, { 20807, 10, -4 }, { 28634, 10, -4 }, { 26759, 10, -4 }, { 25659, 10, -4 }, { 5766, 10, -4 }, { 17041, 10, -4 }, { 14164, 10, -4 }, { 8192, 10, -4 }, { -6822, 10, -4 }, { -1785, 10, -4 }, { 439, 10, -3 }, { -16833, 10, -4 }, { -14328, 10, -4 }, { 12598, 10, -4 }, { -7246, 10, -4 }, { 30935, 10, -4 }, { 962, 10, -4 }, { -8961, 10, -4 }, { -38752, 10, -4 }, { -24842, 10, -4 }, { -26955, 10, -4 }, { -20154, 10, -4 }, { 29385, 10, -4 }, { 35112, 10, -4 }, { 23364, 10, -4 }, { 35278, 10, -4 }, { 6333, 10, -4 }, { -9133, 10, -4 }, { 159, 10, -4 }, { 5702, 10, -4 }, { 20257, 10, -4 }, { 22531, 10, -4 }, { -314, 10, -4 }, { -3963, 10, -3 }, { -48433, 10, -4 }, { -36077, 10, -4 }, { -33117, 10, -4 }, { -15584, 10, -4 }, { -26793, 10, -4 }, { -32371, 10, -4 }, { -22476, 10, -4 }, { -34019, 10, -4 }, { -12403, 10, -4 }, { -29884, 10, -4 }, { -1852, 10, -3 } }, z { { -15987, 10, -4 }, { 12507, 10, -4 }, { -4673, 10, -4 }, { -15445, 10, -4 }, { -1883, 10, -4 }, { 14291, 10, -4 }, { -10935, 10, -4 }, { 89, 10, -4 }, { 553, 10, -3 }, { 16941, 10, -4 }, { 3541, 10, -4 }, { 5894, 10, -4 }, { 3529, 10, -4 }, { -507, 10, -3 }, { 9454, 10, -4 }, { -7857, 10, -4 }, { -5112, 10, -4 }, { 6685, 10, -4 }, { -1945, 10, -4 }, { 1036, 10, -3 }, { -6967, 10, -4 }, { -8413, 10, -4 }, { 8504, 10, -4 }, { -159, 10, -4 }, { 5433, 10, -4 }, { 3867, 10, -4 }, { -9862, 10, -4 }, { -12316, 10, -4 }, { -3886, 10, -4 }, { 759, 10, -3 }, { 26289, 10, -4 }, { 18554, 10, -4 }, { 18809, 10, -4 }, { 16213, 10, -4 }, { -14589, 10, -4 }, { -10496, 10, -4 }, { 17145, 10, -4 }, { -17206, 10, -4 }, { 1385, 10, -3 }, { -4964, 10, -4 }, { 10344, 10, -4 }, { 5801, 10, -4 }, { 454, 10, -4 }, { 3348, 10, -4 }, { 14197, 10, -4 }, { -1905, 10, -4 }, { -5978, 10, -4 }, { -17784, 10, -4 }, { -10467, 10, -4 }, { -12469, 10, -4 }, { -22024, 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 "00F42B6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 118482, 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 { 55857, 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 { "10759866 29 18267876162227711397", "11315621 246 17907870496602912174", "11513181 2 17056672582879897791", "11578080 2 18198605658690030608", "12107183 9 18196100949979697609", "12553582 1 18264198119865507986", "12788726 201 17774181057922367553", "13009979 54 18201164252153516440", "13533116 47 18268988868759664631", "13726171 33 17272321138492255097", "14114211 68 17828781855673864669", "14117953 113 17330834617538386757", "14931854 50 18410577330983924407", "15537594 2 18270697457941351161", "19319366 153 18123188175727089573", "20291156 8 18341048523553667761", "20775530 9 18338505357627642907", "21033648 29 14261364531215940281", "21315764 21 18046592751795051597", "21634736 98 18410579491605713672", "235170 7 17386277813844875725", "23559900 14 18410845577989084921", "238 59 18188497998354807928", "3004659 81 18409162199700488435", "339767 52 18196082253458997954", "340366 18 18191874422671366285", "44880168 125 16988571164838245471", "46194498 28 17895464951234353485", "463206 1 18411987965705418122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54166, 10, -2 }, { 1133, 10, -2 }, { 521, 10, -2 }, { 138, 10, -2 }, { 727, 10, -2 }, { 175, 10, -2 }, { 2, 10, -2 }, { -862, 10, -2 }, { 19, 10, -1 }, { -463, 10, -2 }, { 97, 10, -2 }, { 39, 10, -2 }, { 49, 10, -2 }, { -337, 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 { 1145483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3089, 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, 33, 28, 21, 18, 49, 42, 51, 4, 10, 24, 20, 14, 12, 48, 32, 22, 38, 43, 3, 53, 36, 29, 52, 25, 47, 35, 9, 13, 45, 23, 5, 16, 15, 8, 46, 39, 50, 31, 26, 30, 41, 44, 7, 34, 11, 27, 19, 37, 6, 17, 40, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.38", "10 0.37", "11 0.09", "12 0.41", "13 -0.14", "14 0.12", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.65", "23 -0.15", "24 0.08", "25 0.28", "26 0.28", "27 0.28", "28 0.28", "3 -0.36", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.36", "5 -0.36", "6 -0.82", "7 -0.55", "8 -0.66", "9 0.14" } }, { 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 { 8, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 6 8 12 cation", "6 11 14 15 16 18 19 rings", "6 13 17 20 21 23 24 rings", "6 7 8 11 12 14 22 rings" } } }, count { heavy-atom 28, 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 6 } } }