PC-Compounds ::= { { id { id cid 208905 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 27, 28, 28, 28, 28, 30, 30, 30, 31, 31, 32, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 14, 16, 10, 48, 23, 34, 26, 35, 9, 27, 29, 11, 12, 43, 20, 29, 53, 33, 11, 14, 36, 37, 38, 13, 39, 40, 15, 41, 42, 44, 45, 18, 19, 17, 22, 21, 27, 23, 46, 24, 47, 21, 25, 49, 25, 50, 26, 26, 51, 52, 31, 29, 30, 54, 55, 32, 56, 57, 33, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 14, below 36, parity any, type tetrahedral } }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -1429, 10, -3 }, { -1133, 10, -4 }, { 42725, 10, -4 }, { 67762, 10, -4 }, { -3246, 10, -4 }, { -6154, 10, -3 }, { 12207, 10, -4 }, { -44718, 10, -4 }, { 8038, 10, -4 }, { -714, 10, -4 }, { 11207, 10, -4 }, { 2328, 10, -3 }, { 24268, 10, -4 }, { -141, 10, -2 }, { 35835, 10, -4 }, { -21597, 10, -4 }, { -18022, 10, -4 }, { 3397, 10, -3 }, { 48402, 10, -4 }, { -36928, 10, -4 }, { -25687, 10, -4 }, { -32838, 10, -4 }, { 44668, 10, -4 }, { 59101, 10, -4 }, { -40502, 10, -4 }, { 57234, 10, -4 }, { -6415, 10, -4 }, { -61449, 10, -4 }, { -56159, 10, -4 }, { -7403, 10, -3 }, { 2553, 10, -4 }, { -79048, 10, -4 }, { 11319, 10, -4 }, { 2958, 10, -3 }, { 80266, 10, -4 }, { 635, 10, -4 }, { 10585, 10, -4 }, { 20342, 10, -4 }, { 21905, 10, -4 }, { 327, 10, -2 }, { 14934, 10, -4 }, { 25443, 10, -4 }, { 13433, 10, -4 }, { -14993, 10, -4 }, { -22365, 10, -4 }, { 2399, 10, -3 }, { 49972, 10, -4 }, { -2816, 10, -4 }, { -23023, 10, -4 }, { -36196, 10, -4 }, { 68568, 10, -4 }, { -49105, 10, -4 }, { -41456, 10, -4 }, { -53484, 10, -4 }, { -63519, 10, -4 }, { -8197, 10, -3 }, { -7201, 10, -3 }, { 2804, 10, -4 }, { -71471, 10, -4 }, { -88051, 10, -4 }, { -81525, 10, -4 }, { 19935, 10, -4 }, { 29841, 10, -4 }, { 26623, 10, -4 }, { 22294, 10, -4 }, { 84016, 10, -4 }, { 79757, 10, -4 }, { 87489, 10, -4 } }, y { { -30887, 10, -4 }, { -57068, 10, -4 }, { 31059, 10, -4 }, { 28354, 10, -4 }, { -22318, 10, -4 }, { 11301, 10, -4 }, { -24208, 10, -4 }, { 15735, 10, -4 }, { -21697, 10, -4 }, { -45179, 10, -4 }, { -36764, 10, -4 }, { -16152, 10, -4 }, { -292, 10, -3 }, { -37954, 10, -4 }, { 5424, 10, -4 }, { -1938, 10, -3 }, { -8849, 10, -4 }, { 14508, 10, -4 }, { 4065, 10, -4 }, { 3922, 10, -4 }, { 2802, 10, -4 }, { -18262, 10, -4 }, { 22231, 10, -4 }, { 11789, 10, -4 }, { -6611, 10, -4 }, { 20871, 10, -4 }, { -9817, 10, -4 }, { 32413, 10, -4 }, { 18511, 10, -4 }, { 36257, 10, -4 }, { -806, 10, -4 }, { 50184, 10, -4 }, { -8751, 10, -4 }, { 31838, 10, -4 }, { 26357, 10, -4 }, { -48429, 10, -4 }, { -34986, 10, -4 }, { -42688, 10, -4 }, { -14078, 10, -4 }, { -21687, 10, -4 }, { 277, 10, -3 }, { -4777, 10, -4 }, { -26084, 10, -4 }, { -31109, 10, -4 }, { -45152, 10, -4 }, { 15103, 10, -4 }, { -2994, 10, -4 }, { -54421, 10, -4 }, { 11067, 10, -4 }, { -2632, 10, -3 }, { 10197, 10, -4 }, { -6528, 10, -4 }, { 22913, 10, -4 }, { 39658, 10, -4 }, { 32771, 10, -4 }, { 28962, 10, -4 }, { 35809, 10, -4 }, { 9883, 10, -4 }, { 57757, 10, -4 }, { 52554, 10, -4 }, { 5085, 10, -3 }, { -5695, 10, -4 }, { 39384, 10, -4 }, { 22402, 10, -4 }, { 35286, 10, -4 }, { 1617, 10, -3 }, { 29128, 10, -4 }, { 33108, 10, -4 } }, z { { 1193, 10, -4 }, { -4594, 10, -4 }, { 12154, 10, -4 }, { 388, 10, -4 }, { 22843, 10, -4 }, { -13418, 10, -4 }, { -15238, 10, -4 }, { 2351, 10, -4 }, { 30929, 10, -4 }, { -12538, 10, -4 }, { -7922, 10, -4 }, { -10272, 10, -4 }, { -17873, 10, -4 }, { -11186, 10, -4 }, { -12979, 10, -4 }, { 1635, 10, -4 }, { 10053, 10, -4 }, { -2559, 10, -4 }, { -1888, 10, -3 }, { 2105, 10, -4 }, { 10287, 10, -4 }, { -6549, 10, -4 }, { 1962, 10, -4 }, { -14361, 10, -4 }, { -6313, 10, -4 }, { -3939, 10, -4 }, { 18603, 10, -4 }, { -1769, 10, -4 }, { -5081, 10, -4 }, { -9521, 10, -4 }, { 23706, 10, -4 }, { -5972, 10, -4 }, { 31297, 10, -4 }, { 17634, 10, -4 }, { -6176, 10, -4 }, { -22915, 10, -4 }, { 2879, 10, -4 }, { -9358, 10, -4 }, { 409, 10, -4 }, { -1132, 10, -3 }, { -16834, 10, -4 }, { -28632, 10, -4 }, { -25183, 10, -4 }, { -19721, 10, -4 }, { -11318, 10, -4 }, { 1652, 10, -4 }, { -26994, 10, -4 }, { 4613, 10, -4 }, { 16847, 10, -4 }, { -13008, 10, -4 }, { -19407, 10, -4 }, { -12856, 10, -4 }, { 8787, 10, -4 }, { -3874, 10, -4 }, { 8998, 10, -4 }, { -7517, 10, -4 }, { -2029, 10, -3 }, { 22191, 10, -4 }, { -8223, 10, -4 }, { -11723, 10, -4 }, { 4669, 10, -4 }, { 37047, 10, -4 }, { 25565, 10, -4 }, { 22337, 10, -4 }, { 10218, 10, -4 }, { -4706, 10, -4 }, { -16761, 10, -4 }, { -147, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0003300900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 974225, 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 { 71054, 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 { "10673678 19 18268434538684339271", "10675989 125 18124323709388378273", "10816530 90 18121775033499782969", "11135609 127 18267018350422198477", "11621639 179 17971196932906914238", "11954058 11 10159398921854278379", "12104220 4 17676215683841249492", "12422481 6 14056987334955688990", "12633257 1 16226887925402964222", "12741549 16 17401755329607518291", "14223995 32 18341611542780681244", "14904525 67 17756146688401274973", "15082195 135 17981881940136351649", "15439362 3 18338238167839129742", "17899979 129 18268433443008957037", "19315092 285 11239998975455446850", "19438510 23 18187086143931082489", "22899556 56 17677348241010074451", "23569914 2 16953631894387151205", "4112364 45 17895187732754446233", "42767 28 18060426789309600813", "469060 322 17402923483508510290", "508706 21 17984422107863454230", "58260988 114 10987845160754023073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67012, 10, -2 }, { 1774, 10, -2 }, { 676, 10, -2 }, { 236, 10, -2 }, { 734, 10, -2 }, { 332, 10, -2 }, { 206, 10, -2 }, { -3583, 10, -2 }, { -883, 10, -2 }, { 489, 10, -2 }, { -174, 10, -2 }, { -148, 10, -2 }, { 102, 10, -2 }, { 188, 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 { 1403527, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3799, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 67, 2, 14, 46, 77, 72, 48, 53, 7, 96, 73, 40, 82, 8, 59, 21, 89, 6, 70, 45, 23, 4, 80, 62, 18, 56, 12, 25, 3, 90, 42, 38, 58, 97, 36, 95, 66, 50, 5, 20, 13, 52, 34, 49, 84, 47, 22, 86, 92, 55, 85, 28, 33, 43, 100, 37, 17, 15, 76, 87, 10, 31, 99, 41, 26, 24, 54, 51, 19, 74, 35, 60, 69, 83, 68, 81, 94, 30, 57, 16, 91, 9, 29, 44, 63, 39, 71, 61, 78, 101, 32, 79, 11, 98, 27, 75, 93, 102, 65, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.36", "10 0.28", "11 0.27", "12 0.27", "13 0.14", "14 0.28", "15 -0.14", "16 0.08", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.68", "20 0.12", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 0.08", "27 0.09", "28 0.06", "29 0.57", "3 -0.36", "31 -0.15", "33 0.14", "34 0.28", "35 0.28", "4 -0.36", "43 0.36", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.02", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "58 0.15", "6 -0.57", "62 0.15", "7 -0.9", "8 -0.55", "9 -0.41" } }, { 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 { 15, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 6 acceptor", "1 7 cation", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 5 9 27 31 33 rings", "6 15 18 19 23 24 26 rings", "6 16 17 20 21 22 25 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }