PC-Compounds ::= { { id { id cid 70319589 }, 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 }, element { o, o, o, n, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 24, 19, 20, 10, 11, 13, 13, 14, 13, 20, 42, 11, 18, 19, 22, 44, 27, 59, 60, 12, 35, 36, 14, 15, 37, 38, 16, 39, 40, 17, 41, 18, 19, 43, 21, 25, 26, 23, 45, 46, 28, 29, 48, 49, 50, 27, 47, 30, 51, 31, 32, 52, 33, 53, 31, 54, 55, 34, 56, 34, 57, 58 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -35174, 10, -4 }, { 49588, 10, -4 }, { -32199, 10, -4 }, { -1094, 10, -3 }, { -7171, 10, -4 }, { -29814, 10, -4 }, { 11675, 10, -4 }, { 45508, 10, -4 }, { -79915, 10, -4 }, { -18054, 10, -4 }, { 2532, 10, -4 }, { -16963, 10, -4 }, { -16324, 10, -4 }, { 4679, 10, -4 }, { -21602, 10, -4 }, { 1783, 10, -3 }, { 27789, 10, -4 }, { 2422, 10, -3 }, { 41669, 10, -4 }, { -36977, 10, -4 }, { -51705, 10, -4 }, { 58869, 10, -4 }, { 67588, 10, -4 }, { -40197, 10, -4 }, { -58861, 10, -4 }, { -58371, 10, -4 }, { -72682, 10, -4 }, { 68194, 10, -4 }, { 75083, 10, -4 }, { -72192, 10, -4 }, { -79349, 10, -4 }, { 76295, 10, -4 }, { 83185, 10, -4 }, { 83789, 10, -4 }, { -13721, 10, -4 }, { -28483, 10, -4 }, { -6594, 10, -4 }, { -23032, 10, -4 }, { -15373, 10, -4 }, { -20836, 10, -4 }, { 19776, 10, -4 }, { -35194, 10, -4 }, { 31767, 10, -4 }, { 38908, 10, -4 }, { 63306, 10, -4 }, { 57987, 10, -4 }, { -53727, 10, -4 }, { -50631, 10, -4 }, { -34525, 10, -4 }, { -39789, 10, -4 }, { -53248, 10, -4 }, { 62388, 10, -4 }, { 74742, 10, -4 }, { -77397, 10, -4 }, { -90118, 10, -4 }, { 76764, 10, -4 }, { 89027, 10, -4 }, { 90096, 10, -4 }, { -89936, 10, -4 }, { -75089, 10, -4 } }, y { { 19597, 10, -4 }, { 10994, 10, -4 }, { -2211, 10, -3 }, { 15856, 10, -4 }, { -5869, 10, -4 }, { 1189, 10, -4 }, { 2446, 10, -3 }, { -10078, 10, -4 }, { -30853, 10, -4 }, { 28192, 10, -4 }, { 14617, 10, -4 }, { 33153, 10, -4 }, { 3298, 10, -4 }, { 1047, 10, -4 }, { 229, 10, -2 }, { -3224, 10, -4 }, { 6546, 10, -4 }, { 19826, 10, -4 }, { 2889, 10, -4 }, { -10997, 10, -4 }, { -10008, 10, -4 }, { -15275, 10, -4 }, { -12703, 10, -4 }, { 10228, 10, -4 }, { -20832, 10, -4 }, { 1742, 10, -4 }, { -19908, 10, -4 }, { -22054, 10, -4 }, { -964, 10, -4 }, { 2666, 10, -4 }, { -8159, 10, -4 }, { -19665, 10, -4 }, { 1425, 10, -4 }, { -7925, 10, -4 }, { 35733, 10, -4 }, { 27236, 10, -4 }, { 35934, 10, -4 }, { 42241, 10, -4 }, { 13893, 10, -4 }, { 27298, 10, -4 }, { -13727, 10, -4 }, { 9449, 10, -4 }, { 27659, 10, -4 }, { -16174, 10, -4 }, { -10836, 10, -4 }, { -26037, 10, -4 }, { -30007, 10, -4 }, { 8106, 10, -4 }, { 883, 10, -4 }, { 14368, 10, -4 }, { 10282, 10, -4 }, { -31229, 10, -4 }, { 6394, 10, -4 }, { 11786, 10, -4 }, { -732, 10, -3 }, { -26943, 10, -4 }, { 10561, 10, -4 }, { -6065, 10, -4 }, { -3019, 10, -3 }, { -39376, 10, -4 } }, z { { -19385, 10, -4 }, { 1874, 10, -3 }, { 7112, 10, -4 }, { 5142, 10, -4 }, { 8345, 10, -4 }, { 4514, 10, -4 }, { 7003, 10, -4 }, { 9963, 10, -4 }, { -8597, 10, -4 }, { 2676, 10, -4 }, { 7047, 10, -4 }, { -11759, 10, -4 }, { 6008, 10, -4 }, { 9021, 10, -4 }, { -2204, 10, -3 }, { 11263, 10, -4 }, { 11334, 10, -4 }, { 921, 10, -3 }, { 13597, 10, -4 }, { 5102, 10, -4 }, { 3346, 10, -4 }, { 11798, 10, -4 }, { -151, 10, -4 }, { -28813, 10, -4 }, { -1774, 10, -4 }, { 6825, 10, -4 }, { -3414, 10, -4 }, { -10484, 10, -4 }, { -918, 10, -4 }, { 5183, 10, -4 }, { 67, 10, -4 }, { -21586, 10, -4 }, { -1202, 10, -3 }, { -22355, 10, -4 }, { 9371, 10, -4 }, { 5806, 10, -4 }, { -1398, 10, -3 }, { -1268, 10, -3 }, { -21804, 10, -4 }, { -32054, 10, -4 }, { 13087, 10, -4 }, { 218, 10, -3 }, { 9162, 10, -4 }, { 5246, 10, -4 }, { 20787, 10, -4 }, { 13672, 10, -4 }, { -4563, 10, -4 }, { -26335, 10, -4 }, { -28326, 10, -4 }, { -38934, 10, -4 }, { 11153, 10, -4 }, { -10011, 10, -4 }, { 7068, 10, -4 }, { 796, 10, -3 }, { -1149, 10, -4 }, { -29634, 10, -4 }, { -12616, 10, -4 }, { -30999, 10, -4 }, { -9782, 10, -4 }, { -11117, 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 "0430FDE50000000A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 947893, 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 { 61027, 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 { "10 15 10879984779476860746", "10076449 9 18187368727341859801", "10280341 67 8502389797524678015", "10319926 262 11239994569277975624", "10533779 1 16082800217271336828", "11443803 9 9295286106778253769", "12592606 108 18060139859835219811", "12645989 146 18337104683642274403", "13383668 40 17844536509006802207", "13673619 4 18342175574606763104", "13690498 29 18334294245394436348", "13782708 43 17846207835716996154", "14117953 113 18411414025637782087", "14118638 360 17240763943914974384", "14294032 229 17751358379085102013", "14556957 393 16733274456019760476", "14930077 153 16660364749160675293", "15131766 46 15910769561757030648", "15198563 99 17895464857056654093", "15361156 5 17822014254552695155", "16993089 31 17560531599201485246", "16994733 274 13045929193315807191", "1818759 1 18272940448761892203", "18603816 31 17203319035690885679", "18643901 69 18410579470025174215", "19315958 150 17274817021898037642", "21150785 3 17240203231597368170", "21267235 1 18409730686257066891", "21792934 111 10015594887016410138", "23569917 315 17917435384455642191", "255183 451 18412547639179735828", "397638 26 10879995756996615630", "445580 126 8286207128337461690", "4616759 239 10087639343255840759", "563151 248 14979954770284799598", "70634741 139 13695882436738942457", "7237137 82 17968095279414331980", "9831232 110 18202284667819638510", "9896288 288 16844179935009148033" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65221, 10, -2 }, { 2675, 10, -2 }, { 307, 10, -2 }, { 2, 10, 0 }, { 1846, 10, -2 }, { 84, 10, -2 }, { -144, 10, -2 }, { -2187, 10, -2 }, { -104, 10, -1 }, { -313, 10, -2 }, { -103, 10, -2 }, { 188, 10, -2 }, { 55, 10, -2 }, { 236, 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 { 1411231, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 355, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 10, 92, 109, 150, 99, 62, 75, 151, 105, 94, 152, 114, 66, 145, 96, 88, 40, 71, 113, 108, 100, 122, 82, 104, 69, 84, 103, 34, 77, 59, 147, 80, 157, 132, 70, 63, 134, 79, 46, 107, 72, 153, 65, 31, 131, 58, 118, 142, 95, 64, 102, 87, 67, 128, 98, 123, 37, 74, 56, 57, 68, 129, 91, 140, 148, 61, 54, 32, 126, 81, 137, 33, 117, 97, 149, 155, 138, 78, 85, 120, 9, 93, 90, 86, 36, 55, 110, 154, 119, 24, 101, 124, 136, 116, 144, 43, 83, 133, 29, 111, 156, 89, 127, 49, 5, 50, 141, 135, 53, 76, 13, 143, 121, 16, 73, 48, 38, 44, 60, 139, 15, 146, 17, 112, 12, 47, 4, 20, 45, 21, 125, 25, 28, 39, 23, 1, 106, 14, 8, 22, 18, 30, 19, 130, 6, 27, 41, 115, 7, 52, 11, 35, 26, 51, 42, 3, 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 { "48", "1 -0.56", "10 0.26", "11 0.11", "13 0.25", "14 0.23", "15 0.28", "16 -0.15", "17 0.09", "18 0.16", "19 0.54", "2 -0.57", "20 0.54", "21 0.09", "22 0.44", "23 -0.14", "24 0.28", "25 -0.15", "26 -0.15", "27 0.1", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 0.05", "41 0.15", "42 0.37", "43 0.15", "44 0.37", "47 0.15", "5 -0.57", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.49", "60 0.4", "7 -0.57", "8 -0.73", "9 -0.9" } }, { 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 { 11, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "5 4 5 11 13 14 rings", "6 21 25 26 27 30 31 rings", "6 23 28 29 32 33 34 rings", "6 7 11 14 16 17 18 rings" } } }, count { heavy-atom 34, 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 } } }