PC-Compounds ::= { { id { id cid 70304981 }, 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 }, element { cl, f, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 24, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30, 30, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 39, 39 }, aid2 { 31, 40, 12, 14, 30, 33, 26, 15, 18, 47, 21, 25, 53, 17, 29, 21, 29, 26, 37, 60, 12, 16, 20, 19, 16, 17, 21, 15, 22, 41, 42, 43, 23, 24, 44, 45, 22, 46, 23, 48, 49, 50, 26, 51, 52, 27, 28, 31, 54, 32, 55, 56, 31, 32, 57, 34, 58, 59, 35, 36, 38, 61, 39, 62, 63, 64, 65, 40, 66, 40, 67 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -36669, 10, -4 }, { -100314, 10, -4 }, { 46649, 10, -4 }, { -46233, 10, -4 }, { 17546, 10, -4 }, { 38158, 10, -4 }, { 8331, 10, -4 }, { 30546, 10, -4 }, { 10121, 10, -4 }, { 6776, 10, -4 }, { 4825, 10, -3 }, { 54437, 10, -4 }, { 29138, 10, -4 }, { 54181, 10, -4 }, { 47559, 10, -4 }, { 35139, 10, -4 }, { 36188, 10, -4 }, { 31809, 10, -4 }, { 66861, 10, -4 }, { 55331, 10, -4 }, { 16075, 10, -4 }, { 66695, 10, -4 }, { 49293, 10, -4 }, { 22224, 10, -4 }, { -5462, 10, -4 }, { 15461, 10, -4 }, { -13391, 10, -4 }, { -1124, 10, -3 }, { 17821, 10, -4 }, { -32872, 10, -4 }, { -27096, 10, -4 }, { -24944, 10, -4 }, { -50068, 10, -4 }, { -63462, 10, -4 }, { -75128, 10, -4 }, { -64245, 10, -4 }, { -839, 10, -4 }, { -87577, 10, -4 }, { -76692, 10, -4 }, { -88359, 10, -4 }, { 42394, 10, -4 }, { 55356, 10, -4 }, { 29521, 10, -4 }, { 2626, 10, -3 }, { 39395, 10, -4 }, { 75109, 10, -4 }, { 43069, 10, -4 }, { 65587, 10, -4 }, { 74707, 10, -4 }, { 5505, 10, -3 }, { 14417, 10, -4 }, { 27616, 10, -4 }, { 13441, 10, -4 }, { -8954, 10, -4 }, { -5184, 10, -4 }, { 13332, 10, -4 }, { -29303, 10, -4 }, { -50584, 10, -4 }, { -42697, 10, -4 }, { 5406, 10, -4 }, { -74649, 10, -4 }, { -55226, 10, -4 }, { -9919, 10, -4 }, { -3485, 10, -4 }, { 5013, 10, -4 }, { -96662, 10, -4 }, { -77306, 10, -4 } }, y { { 27517, 10, -4 }, { -7239, 10, -4 }, { -6307, 10, -4 }, { 12465, 10, -4 }, { -70851, 10, -4 }, { -35779, 10, -4 }, { 22944, 10, -4 }, { 53978, 10, -4 }, { 455, 10, -2 }, { -71832, 10, -4 }, { 16377, 10, -4 }, { 3466, 10, -4 }, { 30916, 10, -4 }, { -17616, 10, -4 }, { -29948, 10, -4 }, { 18251, 10, -4 }, { 41821, 10, -4 }, { -47642, 10, -4 }, { -1479, 10, -4 }, { 27097, 10, -4 }, { 33461, 10, -4 }, { -1517, 10, -3 }, { 39662, 10, -4 }, { -53819, 10, -4 }, { 20338, 10, -4 }, { -66321, 10, -4 }, { 24651, 10, -4 }, { 13427, 10, -4 }, { 55157, 10, -4 }, { 15147, 10, -4 }, { 22058, 10, -4 }, { 10831, 10, -4 }, { -126, 10, -3 }, { -2854, 10, -4 }, { -1678, 10, -4 }, { -5512, 10, -4 }, { -83778, 10, -4 }, { -3162, 10, -4 }, { -6996, 10, -4 }, { -5821, 10, -4 }, { -27156, 10, -4 }, { -37205, 10, -4 }, { 9888, 10, -4 }, { -45, 10, -1 }, { -55054, 10, -4 }, { 3957, 10, -4 }, { -38311, 10, -4 }, { 2604, 10, -3 }, { -22342, 10, -4 }, { 47891, 10, -4 }, { -46602, 10, -4 }, { -56546, 10, -4 }, { 17475, 10, -4 }, { 29922, 10, -4 }, { 10031, 10, -4 }, { 64975, 10, -4 }, { 5519, 10, -4 }, { -448, 10, -3 }, { -7658, 10, -4 }, { -67219, 10, -4 }, { 412, 10, -4 }, { -6422, 10, -4 }, { -80926, 10, -4 }, { -88492, 10, -4 }, { -90693, 10, -4 }, { -2242, 10, -4 }, { -9057, 10, -4 } }, z { { 14828, 10, -4 }, { 14788, 10, -4 }, { -27, 10, -2 }, { -9371, 10, -4 }, { -11009, 10, -4 }, { 1043, 10, -4 }, { -9062, 10, -4 }, { 6949, 10, -4 }, { -2624, 10, -4 }, { 9523, 10, -4 }, { 3708, 10, -4 }, { 2634, 10, -4 }, { 52, 10, -3 }, { -2878, 10, -4 }, { -8426, 10, -4 }, { -559, 10, -4 }, { 5872, 10, -4 }, { -4565, 10, -4 }, { 5865, 10, -4 }, { 9024, 10, -4 }, { -3558, 10, -4 }, { 2282, 10, -4 }, { 10063, 10, -4 }, { 5562, 10, -4 }, { -9062, 10, -4 }, { 214, 10, -4 }, { 1573, 10, -4 }, { -19713, 10, -4 }, { 2643, 10, -4 }, { -9095, 10, -4 }, { 1557, 10, -4 }, { -1973, 10, -3 }, { -9886, 10, -4 }, { -331, 10, -3 }, { -10866, 10, -4 }, { 10361, 10, -4 }, { 6762, 10, -4 }, { -4752, 10, -4 }, { 16476, 10, -4 }, { 8919, 10, -4 }, { -17693, 10, -4 }, { -11053, 10, -4 }, { -4632, 10, -4 }, { -13652, 10, -4 }, { -738, 10, -3 }, { 10252, 10, -4 }, { 9618, 10, -4 }, { 12466, 10, -4 }, { 3347, 10, -4 }, { 1426, 10, -3 }, { 827, 10, -3 }, { 1472, 10, -3 }, { -15937, 10, -4 }, { 9989, 10, -4 }, { -28078, 10, -4 }, { 354, 10, -3 }, { -28147, 10, -4 }, { -20358, 10, -4 }, { -4841, 10, -4 }, { 18469, 10, -4 }, { -2152, 10, -3 }, { 16356, 10, -4 }, { 1389, 10, -4 }, { 16254, 10, -4 }, { 644, 10, -4 }, { -10629, 10, -4 }, { 27121, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0430C4D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1074308, 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 { 7122, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10075450 59 17915471493210430991", "10533779 47 18261683657971060953", "10653451 467 18260270750172701803", "10838868 229 18266461997712837441", "11478447 30 17686050604846027970", "11621639 208 18196943377898055086", "117089 54 18268151951126209782", "11828042 200 17980208479397773542", "11973864 118 17612025976654611122", "13165054 54 18200610094668336873", "13553639 21 17829895334504379618", "13782708 43 18040430014723151149", "14910700 183 18412263951814573607", "15145343 12 18269855150077493103", "15483637 11 17833542780436248286", "15538507 19 17039502493073686283", "15911013 46 18336272279913906923", "19301679 30 18341331111086040388", "21057603 40 18412824690282096851", "23576562 1 8574428704655254033", "3991529 202 18270413676873216417", "4461854 278 18339628054111063616", "4756088 132 17689154504627090995", "86090 222 17894914027120659264", "9831232 110 18261110742749312741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 77526, 10, -2 }, { 2298, 10, -2 }, { 1218, 10, -2 }, { 135, 10, -2 }, { 5368, 10, -2 }, { 3077, 10, -2 }, { -15, 10, -2 }, { 216, 10, -2 }, { 644, 10, -2 }, { -1863, 10, -2 }, { 237, 10, -2 }, { 195, 10, -2 }, { -16, 10, -2 }, { 239, 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 { 1681455, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4253, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 44, 7, 107, 86, 141, 144, 55, 119, 113, 93, 89, 46, 118, 143, 71, 31, 11, 122, 15, 154, 28, 82, 155, 152, 54, 27, 75, 99, 92, 87, 138, 9, 81, 78, 142, 115, 121, 34, 2, 95, 59, 110, 48, 117, 106, 47, 73, 140, 79, 128, 108, 36, 137, 39, 63, 147, 41, 53, 52, 10, 23, 103, 58, 69, 98, 149, 146, 100, 77, 50, 120, 57, 85, 5, 20, 65, 4, 139, 109, 94, 22, 96, 76, 125, 45, 127, 19, 131, 145, 129, 130, 32, 62, 51, 104, 74, 68, 3, 70, 42, 134, 17, 150, 88, 64, 123, 91, 13, 67, 111, 33, 30, 105, 56, 49, 37, 80, 97, 112, 18, 126, 16, 153, 60, 25, 116, 24, 90, 84, 72, 38, 21, 29, 151, 43, 133, 114, 66, 83, 40, 12, 101, 148, 8, 6, 35, 132, 14, 124, 61, 102, 136, 135, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.18", "10 -0.73", "11 0.05", "12 0.09", "14 -0.04", "15 0.45", "16 -0.15", "17 0.31", "18 0.27", "19 -0.15", "2 -0.19", "20 -0.15", "21 0.41", "22 -0.15", "23 -0.15", "24 0.06", "25 0.1", "26 0.57", "27 -0.15", "28 -0.15", "29 0.47", "3 -0.28", "30 0.08", "31 0.18", "32 -0.15", "33 0.42", "34 -0.14", "35 -0.15", "36 -0.15", "37 0.3", "38 -0.15", "39 -0.15", "4 -0.36", "40 0.19", "43 0.15", "46 0.15", "47 0.36", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.9", "60 0.37", "61 0.15", "62 0.15", "66 0.15", "67 0.15", "7 -0.6", "8 -0.62", "9 -0.62" } }, { 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 { 12, 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 10 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 donor", "3 7 9 21 cation", "3 8 9 29 cation", "5 3 12 14 19 22 rings", "6 11 13 16 17 20 23 rings", "6 25 27 28 30 31 32 rings", "6 34 35 36 38 39 40 rings", "6 8 9 13 17 21 29 rings" } } }, count { heavy-atom 40, 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 } } }