PC-Compounds ::= { { id { id cid 19653872 }, 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 }, element { s, s, o, o, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 13, 14, 17, 19, 26, 19, 10, 11, 13, 13, 14, 40, 8, 9, 12, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 37, 38, 39, 15, 16, 19, 17, 18, 20, 21, 22, 41, 42, 43, 23, 44, 24, 45, 25, 46, 25, 47, 48, 27, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, double, 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, single, single, single, double, single, double, 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, 52, 53 }, conformers { { x { { 38869, 10, -4 }, { -4387, 10, -4 }, { -5406, 10, -4 }, { 8519, 10, -4 }, { 2784, 10, -3 }, { 16449, 10, -4 }, { 39185, 10, -4 }, { 4399, 10, -3 }, { 33311, 10, -4 }, { 33302, 10, -4 }, { 22787, 10, -4 }, { 29252, 10, -4 }, { 26845, 10, -4 }, { 3369, 10, -4 }, { -4305, 10, -4 }, { -17149, 10, -4 }, { -18534, 10, -4 }, { -27938, 10, -4 }, { 261, 10, -4 }, { -30151, 10, -4 }, { -28905, 10, -4 }, { -37317, 10, -4 }, { -3934, 10, -3 }, { -47752, 10, -4 }, { -48763, 10, -4 }, { -1312, 10, -4 }, { -12723, 10, -4 }, { 47907, 10, -4 }, { 52751, 10, -4 }, { 4731, 10, -3 }, { 29051, 10, -4 }, { 41509, 10, -4 }, { 37203, 10, -4 }, { 2509, 10, -3 }, { 20086, 10, -4 }, { 13876, 10, -4 }, { 20014, 10, -4 }, { 33679, 10, -4 }, { 26544, 10, -4 }, { 18314, 10, -4 }, { -32723, 10, -4 }, { -38892, 10, -4 }, { -28291, 10, -4 }, { -21632, 10, -4 }, { -3666, 10, -3 }, { -4012, 10, -3 }, { -55087, 10, -4 }, { -56884, 10, -4 }, { 7271, 10, -4 }, { 149, 10, -3 }, { -21522, 10, -4 }, { -1571, 10, -3 }, { -9878, 10, -4 } }, y { { -18859, 10, -4 }, { -3332, 10, -3 }, { 13641, 10, -4 }, { 1631, 10, -4 }, { -3578, 10, -4 }, { -23627, 10, -4 }, { 16237, 10, -4 }, { 14659, 10, -4 }, { 2972, 10, -4 }, { 8677, 10, -4 }, { -2832, 10, -4 }, { 27786, 10, -4 }, { -14963, 10, -4 }, { -20906, 10, -4 }, { -9833, 10, -4 }, { -11477, 10, -4 }, { -23795, 10, -4 }, { -1911, 10, -4 }, { 1899, 10, -4 }, { -29492, 10, -4 }, { 7255, 10, -4 }, { -1905, 10, -4 }, { 16511, 10, -4 }, { 7349, 10, -4 }, { 16557, 10, -4 }, { 25691, 10, -4 }, { 35632, 10, -4 }, { 18703, 10, -4 }, { 8042, 10, -4 }, { 24313, 10, -4 }, { 4266, 10, -4 }, { -427, 10, -3 }, { 7541, 10, -4 }, { 1583, 10, -3 }, { -12721, 10, -4 }, { 3502, 10, -4 }, { 26114, 10, -4 }, { 37156, 10, -4 }, { 2917, 10, -3 }, { -33482, 10, -4 }, { -23257, 10, -4 }, { -29993, 10, -4 }, { -3962, 10, -3 }, { 7355, 10, -4 }, { -9011, 10, -4 }, { 23689, 10, -4 }, { 7391, 10, -4 }, { 23768, 10, -4 }, { 29832, 10, -4 }, { 23888, 10, -4 }, { 3158, 10, -3 }, { 37687, 10, -4 }, { 45042, 10, -4 } }, z { { 19656, 10, -4 }, { -625, 10, -3 }, { 6752, 10, -4 }, { 20443, 10, -4 }, { 1304, 10, -4 }, { 6491, 10, -4 }, { -16649, 10, -4 }, { -2119, 10, -4 }, { -21769, 10, -4 }, { 7001, 10, -4 }, { -12348, 10, -4 }, { -18121, 10, -4 }, { 861, 10, -3 }, { 239, 10, -3 }, { 4165, 10, -4 }, { -1778, 10, -4 }, { -7786, 10, -4 }, { -1929, 10, -4 }, { 11206, 10, -4 }, { -1502, 10, -3 }, { -12357, 10, -4 }, { 8356, 10, -4 }, { -12502, 10, -4 }, { 821, 10, -3 }, { -222, 10, -3 }, { 1332, 10, -3 }, { 12946, 10, -4 }, { -22843, 10, -4 }, { -2066, 10, -4 }, { 1873, 10, -4 }, { -31786, 10, -4 }, { -22738, 10, -4 }, { 1714, 10, -3 }, { 7812, 10, -4 }, { -16158, 10, -4 }, { -12492, 10, -4 }, { -12528, 10, -4 }, { -14579, 10, -4 }, { -28644, 10, -4 }, { 8143, 10, -4 }, { -23649, 10, -4 }, { -8439, 10, -4 }, { -18752, 10, -4 }, { -20439, 10, -4 }, { 16559, 10, -4 }, { -20616, 10, -4 }, { 1622, 10, -3 }, { -2329, 10, -4 }, { 7963, 10, -4 }, { 23752, 10, -4 }, { 18051, 10, -4 }, { 2613, 10, -4 }, { 17734, 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 "012BE4F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 849956, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10498660 4 18272376398895175596", "11640471 11 18114749334280329254", "12035759 4 18339375088447209968", "12403259 118 18187918431473669947", "12422481 6 17606648449981563192", "12596599 1 16988548118307250805", "12788726 201 18130795507744127344", "13140716 1 18341314644138716875", "13583140 156 17024576812199923091", "14713325 29 17389398313295437610", "14790565 3 18200887166913373225", "16752209 62 18058172717415621672", "17818456 19 18268981004263004834", "17980427 23 18265589101333821474", "19319366 153 18261106366378143499", "19765921 60 18040996275715783370", "20600515 1 17846204562440480592", "20715895 44 17901654982829707133", "21756936 100 17605289565099082830", "21864079 5 18260268581045009638", "22907989 373 18268980059533957887", "23227448 37 18188218718127413151", "23557571 272 17987518285267613994", "23558518 356 17762346808155830041", "23559900 14 18045500803346824635", "338550 245 17838060295188277161", "394222 165 18113901533073451370", "469060 322 17462308024607914651", "474 4 17676203610840315862" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 54165, 10, -2 }, { 875, 10, -2 }, { 387, 10, -2 }, { 193, 10, -2 }, { 179, 10, -2 }, { 24, 10, -2 }, { -19, 10, -2 }, { -352, 10, -2 }, { -143, 10, -2 }, { 49, 10, -2 }, { -22, 10, -2 }, { -141, 10, -2 }, { -43, 10, -2 }, { -242, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1129452, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 3097, 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, 9, 30, 47, 50, 10, 25, 31, 23, 37, 3, 17, 45, 48, 26, 20, 14, 42, 38, 33, 11, 29, 46, 44, 35, 15, 8, 43, 12, 28, 13, 19, 16, 32, 4, 5, 49, 36, 21, 2, 24, 39, 7, 40, 34, 18, 41, 22, 27, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.38", "10 0.3", "11 0.3", "13 0.5", "14 0.1", "15 -0.09", "16 -0.05", "17 -0.14", "18 0.05", "19 0.81", "2 -0.08", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.43", "4 -0.57", "40 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.66", "6 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 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 { "6", "1 1 acceptor", "1 4 acceptor", "1 6 donor", "5 2 14 15 16 17 rings", "6 18 21 22 23 24 25 rings", "6 5 7 8 9 10 11 rings" } } }, count { heavy-atom 27, 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 4 } } }