PC-Compounds ::= { { id { id cid 51524138 }, 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 }, element { s, s, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 17, 17, 17, 18, 19, 20, 22, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 12, 14, 14, 17, 20, 27, 24, 28, 15, 18, 21, 11, 18, 29, 16, 21, 33, 26, 12, 13, 15, 14, 26, 19, 20, 22, 21, 30, 31, 19, 32, 23, 25, 34, 24, 35, 25, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, triple, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 2228, 10, -3 }, { 17192, 10, -4 }, { -22865, 10, -4 }, { -50324, 10, -4 }, { 28381, 10, -4 }, { 34158, 10, -4 }, { -11322, 10, -4 }, { 29169, 10, -4 }, { -13949, 10, -4 }, { 22891, 10, -4 }, { 26329, 10, -4 }, { 25985, 10, -4 }, { 23516, 10, -4 }, { 21102, 10, -4 }, { 28539, 10, -4 }, { -23197, 10, -4 }, { 892, 10, -4 }, { 31815, 10, -4 }, { 31611, 10, -4 }, { -27476, 10, -4 }, { -8761, 10, -4 }, { -28034, 10, -4 }, { -36594, 10, -4 }, { -41434, 10, -4 }, { -37154, 10, -4 }, { 23171, 10, -4 }, { -11071, 10, -4 }, { -54851, 10, -4 }, { 29552, 10, -4 }, { 1707, 10, -4 }, { -2802, 10, -4 }, { 33611, 10, -4 }, { -10876, 10, -4 }, { -2521, 10, -3 }, { -39941, 10, -4 }, { -40509, 10, -4 }, { -6851, 10, -4 }, { -13618, 10, -4 }, { -3597, 10, -4 }, { -61853, 10, -4 }, { -60393, 10, -4 }, { -46623, 10, -4 } }, y { { 8072, 10, -4 }, { 35207, 10, -4 }, { -6273, 10, -4 }, { -20344, 10, -4 }, { -21917, 10, -4 }, { -32506, 10, -4 }, { 3142, 10, -3 }, { -12235, 10, -4 }, { 15941, 10, -4 }, { 21821, 10, -4 }, { -2435, 10, -4 }, { -542, 10, -3 }, { 11172, 10, -4 }, { 18115, 10, -4 }, { -18681, 10, -4 }, { 6649, 10, -4 }, { 34708, 10, -4 }, { -25448, 10, -4 }, { -28957, 10, -4 }, { -4273, 10, -4 }, { 27239, 10, -4 }, { 85, 10, -2 }, { -13342, 10, -4 }, { -11489, 10, -4 }, { -567, 10, -4 }, { 17054, 10, -4 }, { -1416, 10, -3 }, { -1785, 10, -3 }, { -10572, 10, -4 }, { 30305, 10, -4 }, { 4494, 10, -3 }, { -39081, 10, -4 }, { 13891, 10, -4 }, { 16661, 10, -4 }, { -21857, 10, -4 }, { 1455, 10, -4 }, { -12297, 10, -4 }, { -24771, 10, -4 }, { -11585, 10, -4 }, { -25862, 10, -4 }, { -8426, 10, -4 }, { -18348, 10, -4 } }, z { { -17493, 10, -4 }, { -5229, 10, -4 }, { -25436, 10, -4 }, { 10865, 10, -4 }, { -24937, 10, -4 }, { 2074, 10, -3 }, { 692, 10, -3 }, { 14385, 10, -4 }, { -10556, 10, -4 }, { 31762, 10, -4 }, { 5455, 10, -4 }, { -7949, 10, -4 }, { 8136, 10, -4 }, { -3563, 10, -4 }, { -13102, 10, -4 }, { -5215, 10, -4 }, { -13297, 10, -4 }, { 1057, 10, -3 }, { -2543, 10, -4 }, { -12764, 10, -4 }, { -4344, 10, -4 }, { 7737, 10, -4 }, { -7361, 10, -4 }, { 559, 10, -3 }, { 13139, 10, -4 }, { 21185, 10, -4 }, { -2686, 10, -3 }, { 24165, 10, -4 }, { 24398, 10, -4 }, { -2327, 10, -3 }, { -14508, 10, -4 }, { -5907, 10, -4 }, { -20035, 10, -4 }, { 14228, 10, -4 }, { -13233, 10, -4 }, { 23255, 10, -4 }, { -36772, 10, -4 }, { -26053, 10, -4 }, { -19303, 10, -4 }, { 2675, 10, -3 }, { 24829, 10, -4 }, { 31377, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0312322A00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839264, 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 { 55889, 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 { "10382601 240 18199457926287219428", "10928967 22 18334305240527311651", "11421498 54 17970088783747017252", "11991303 11 16739755248802333476", "12156800 1 15736362518913404073", "12422481 6 18057631818900568705", "12553582 1 18413389855994842828", "12633257 1 17131824382868282985", "13726171 33 17910706201462857876", "13965767 371 17917139606550987108", "14863182 85 17972329674459944532", "150020 26 17272029570299902055", "15664445 248 15648189675352742045", "17809404 112 18117528860762074415", "20715895 44 10158874369083141299", "20775530 9 18410576149846837947", "25222932 49 16882162851937296979", "345986 75 18272382974991500265", "3737641 26 18343312444160545188", "6287921 2 18129668624320928543", "7808743 9 10662374961124205786", "86090 222 17171262890463510075" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53964, 10, -2 }, { 872, 10, -2 }, { 435, 10, -2 }, { 275, 10, -2 }, { 1098, 10, -2 }, { 13, 10, -1 }, { -33, 10, -2 }, { -735, 10, -2 }, { -414, 10, -2 }, { -361, 10, -2 }, { -42, 10, -2 }, { -37, 10, -2 }, { -68, 10, -2 }, { 87, 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 { 1140761, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3029, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 77, 173, 59, 105, 75, 142, 84, 54, 49, 178, 163, 57, 6, 120, 123, 53, 11, 98, 156, 137, 29, 112, 28, 134, 1, 97, 70, 60, 148, 19, 149, 107, 44, 33, 181, 171, 27, 114, 65, 72, 82, 158, 52, 143, 145, 186, 153, 21, 41, 81, 118, 101, 174, 177, 136, 74, 3, 25, 2, 18, 172, 99, 166, 184, 61, 127, 34, 160, 22, 129, 139, 71, 51, 128, 17, 161, 12, 169, 46, 165, 190, 38, 126, 32, 102, 119, 45, 67, 140, 110, 176, 182, 86, 131, 155, 10, 5, 9, 48, 117, 170, 50, 115, 150, 191, 56, 15, 164, 35, 66, 100, 24, 20, 104, 180, 7, 116, 187, 16, 109, 154, 152, 138, 133, 159, 92, 157, 124, 90, 80, 8, 14, 122, 183, 39, 188, 36, 63, 93, 95, 168, 83, 146, 13, 23, 179, 31, 130, 185, 106, 69, 58, 68, 91, 141, 125, 111, 79, 62, 144, 167, 162, 85, 73, 135, 55, 88, 113, 78, 108, 94, 147, 40, 87, 47, 43, 103, 121, 89, 30, 76, 151, 37, 64, 132, 26, 189, 42, 175, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.56", "11 0.08", "12 -0.05", "13 0.02", "14 0.1", "15 0.64", "16 0.12", "17 0.29", "18 -0.05", "19 -0.14", "2 -0.29", "20 0.08", "21 0.57", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.54", "27 0.28", "28 0.28", "29 0.4", "3 -0.36", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.57", "6 -0.85", "7 -0.57", "8 -0.58", "9 -0.55" } }, { 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 { "11", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "6 16 20 22 23 24 25 rings", "6 8 11 12 15 18 19 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 9 } } }