PC-Compounds ::= { { id { id cid 60563244 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 2, 3, 5, 14, 13, 8, 11, 13, 17, 43, 23, 24, 54, 9, 13, 34, 10, 35, 36, 12, 37, 38, 12, 39, 40, 41, 42, 15, 16, 18, 44, 19, 45, 20, 21, 22, 46, 22, 47, 25, 48, 26, 49, 50, 25, 26, 27, 28, 51, 52, 53, 29, 30, 55, 56, 57, 31, 58, 32, 59, 33, 60, 33, 61, 62 }, order { double, double, 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, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 34, parity any, type tetrahedral }, tetrahedral { center 24, above 7, top 27, bottom 28, below 51, 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 }, conformers { { x { { 40744, 10, -4 }, { 44915, 10, -4 }, { 32631, 10, -4 }, { 6995, 10, -4 }, { 33125, 10, -4 }, { 3914, 10, -4 }, { -49933, 10, -4 }, { 25151, 10, -4 }, { 26837, 10, -4 }, { 25603, 10, -4 }, { 4085, 10, -3 }, { 31638, 10, -4 }, { 11017, 10, -4 }, { 55127, 10, -4 }, { 66683, 10, -4 }, { 54936, 10, -4 }, { -9656, 10, -4 }, { 78047, 10, -4 }, { 66301, 10, -4 }, { -15241, 10, -4 }, { -17447, 10, -4 }, { 77857, 10, -4 }, { -36407, 10, -4 }, { -58478, 10, -4 }, { -28616, 10, -4 }, { -30821, 10, -4 }, { -63245, 10, -4 }, { -69946, 10, -4 }, { -65538, 10, -4 }, { -65345, 10, -4 }, { -6993, 10, -3 }, { -69737, 10, -4 }, { -72029, 10, -4 }, { 28196, 10, -4 }, { 36801, 10, -4 }, { 19651, 10, -4 }, { 15049, 10, -4 }, { 30472, 10, -4 }, { 44814, 10, -4 }, { 49205, 10, -4 }, { 23539, 10, -4 }, { 37092, 10, -4 }, { 8806, 10, -4 }, { 67061, 10, -4 }, { 46075, 10, -4 }, { 87044, 10, -4 }, { 66156, 10, -4 }, { -9282, 10, -4 }, { -13817, 10, -4 }, { 86705, 10, -4 }, { -53101, 10, -4 }, { -32852, 10, -4 }, { -36363, 10, -4 }, { -53724, 10, -4 }, { -76138, 10, -4 }, { -76473, 10, -4 }, { -66128, 10, -4 }, { -63951, 10, -4 }, { -63847, 10, -4 }, { -71719, 10, -4 }, { -71416, 10, -4 }, { -75459, 10, -4 } }, y { { 4814, 10, -4 }, { 585, 10, -4 }, { 16596, 10, -4 }, { -1183, 10, -3 }, { -8356, 10, -4 }, { 5273, 10, -4 }, { 19654, 10, -4 }, { -5229, 10, -4 }, { -15544, 10, -4 }, { -30029, 10, -4 }, { -21054, 10, -4 }, { -3238, 10, -3 }, { -4446, 10, -4 }, { 6323, 10, -4 }, { -795, 10, -4 }, { 14606, 10, -4 }, { 8895, 10, -4 }, { 37, 10, -3 }, { 15771, 10, -4 }, { 18952, 10, -4 }, { 2413, 10, -4 }, { 8653, 10, -4 }, { 16045, 10, -4 }, { 13423, 10, -4 }, { 22528, 10, -4 }, { 5988, 10, -4 }, { 9, 10, -4 }, { 22883, 10, -4 }, { -10467, 10, -4 }, { -1875, 10, -4 }, { -22829, 10, -4 }, { -14235, 10, -4 }, { -24712, 10, -4 }, { 4448, 10, -4 }, { -14246, 10, -4 }, { -13765, 10, -4 }, { -33013, 10, -4 }, { -36565, 10, -4 }, { -23359, 10, -4 }, { -20343, 10, -4 }, { -3345, 10, -3 }, { -41888, 10, -4 }, { 10473, 10, -4 }, { -7319, 10, -4 }, { 20275, 10, -4 }, { -5177, 10, -4 }, { 22224, 10, -4 }, { 24082, 10, -4 }, { -5456, 10, -4 }, { 9559, 10, -4 }, { 12003, 10, -4 }, { 30379, 10, -4 }, { 584, 10, -4 }, { 26616, 10, -4 }, { 25096, 10, -4 }, { 18509, 10, -4 }, { 3241, 10, -3 }, { -9122, 10, -4 }, { 6125, 10, -4 }, { -30985, 10, -4 }, { -15693, 10, -4 }, { -34333, 10, -4 } }, z { { 14414, 10, -4 }, { 27568, 10, -4 }, { 12488, 10, -4 }, { 8151, 10, -4 }, { 6609, 10, -4 }, { -7713, 10, -4 }, { -886, 10, -4 }, { -5574, 10, -4 }, { -16676, 10, -4 }, { -11955, 10, -4 }, { 6148, 10, -4 }, { 1874, 10, -4 }, { -781, 10, -4 }, { 4325, 10, -4 }, { 7544, 10, -4 }, { -6896, 10, -4 }, { -5987, 10, -4 }, { -459, 10, -4 }, { -14899, 10, -4 }, { -13876, 10, -4 }, { 3597, 10, -4 }, { -1168, 10, -3 }, { -2596, 10, -4 }, { 8743, 10, -4 }, { -12181, 10, -4 }, { 5292, 10, -4 }, { 3602, 10, -4 }, { 12244, 10, -4 }, { 1252, 10, -3 }, { -10058, 10, -4 }, { 7779, 10, -4 }, { -14799, 10, -4 }, { -5881, 10, -4 }, { -9679, 10, -4 }, { -21115, 10, -4 }, { -24768, 10, -4 }, { -11791, 10, -4 }, { -19294, 10, -4 }, { 1609, 10, -3 }, { -879, 10, -4 }, { 9199, 10, -4 }, { 1934, 10, -4 }, { -14965, 10, -4 }, { 16221, 10, -4 }, { -9596, 10, -4 }, { 2042, 10, -4 }, { -23634, 10, -4 }, { -21381, 10, -4 }, { 1006, 10, -3 }, { -17912, 10, -4 }, { 18205, 10, -4 }, { -18392, 10, -4 }, { 12883, 10, -4 }, { -7215, 10, -4 }, { 3471, 10, -4 }, { 19878, 10, -4 }, { 16083, 10, -4 }, { 23187, 10, -4 }, { -17254, 10, -4 }, { 14723, 10, -4 }, { -2543, 10, -3 }, { -9572, 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 "039C1F2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 945576, 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 { 50764, 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 { "10670039 82 13758079549983784979", "10674148 151 12319735861131347950", "11115154 58 13038911058341662626", "11497681 19 18411136939621795575", "11724838 91 17967533489233839260", "12120059 20 18042707133236690235", "12522641 126 17823706462761335172", "12664476 115 9655577414436764903", "12730499 353 18202281390632770250", "12857493 111 11386361552214018270", "13782708 43 18337948987532743523", "14118638 360 18272650126178373175", "14294032 229 18412541020185941436", "14461889 52 18410857663568230410", "1454969 45 18187083983340934702", "14856354 85 16128368312273900365", "15183329 4 8430319043568856729", "15461852 350 17458062668331626327", "16989713 51 18059567049438409719", "18608769 82 18411419509593223889", "19315092 285 15214121009281403192", "19315958 150 18126855902896626497", "20105231 36 16343710940842462972", "21458453 9 18337110171876989729", "21781051 124 18272655649796706534", "21792938 703 17968105261103386731", "21859007 373 11314299590030046311", "24771293 8 18186527600377295724", "25222932 49 17603577513778175592", "312425 54 18270966739890894057", "335507 130 18341338864007288045", "404807 78 18337113483471218610", "4073 2 18338522946030514059", "4144715 1 17915469294271129225", "4173938 306 14562529608794884752", "4173938 77 14333114321843388171", "4325135 7 18409446994396879149", "437795 51 17489305313057851218", "4625314 4 18334574599057693789", "5104073 3 18201721700765164387", "5381727 24 18409728470597494446", "6081469 158 13262668228735050000", "6126387 218 7853574591643311364", "6523845 18 17989484139407532910" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 65042, 10, -2 }, { 2539, 10, -2 }, { 293, 10, -2 }, { 163, 10, -2 }, { 943, 10, -2 }, { 154, 10, -2 }, { 25, 10, -2 }, { 19, 10, -2 }, { 63, 10, -2 }, { 203, 10, -2 }, { -5, 10, -1 }, { -75, 10, -2 }, { -11, 10, -2 }, { -95, 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 { 1382116, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3609, 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, 152, 177, 151, 184, 26, 113, 143, 104, 77, 124, 107, 92, 61, 158, 75, 31, 135, 144, 40, 197, 205, 160, 46, 166, 195, 126, 12, 201, 167, 121, 163, 139, 149, 168, 131, 185, 128, 198, 162, 33, 202, 7, 188, 91, 84, 140, 148, 186, 98, 159, 36, 138, 51, 182, 81, 115, 137, 180, 153, 86, 178, 174, 111, 66, 179, 94, 95, 132, 42, 157, 27, 154, 11, 133, 96, 54, 90, 183, 194, 203, 88, 109, 204, 21, 155, 100, 71, 171, 161, 65, 60, 117, 72, 30, 14, 122, 116, 125, 50, 199, 146, 164, 24, 176, 49, 175, 196, 64, 190, 189, 136, 191, 129, 101, 19, 57, 206, 69, 187, 102, 29, 169, 79, 93, 83, 56, 47, 70, 200, 89, 4, 97, 82, 119, 110, 85, 23, 67, 34, 62, 16, 58, 134, 156, 78, 147, 192, 99, 41, 142, 5, 105, 59, 73, 76, 55, 172, 28, 10, 165, 123, 15, 9, 118, 17, 8, 103, 35, 112, 74, 32, 45, 48, 52, 170, 150, 106, 25, 130, 22, 13, 53, 108, 20, 38, 181, 114, 6, 141, 173, 44, 127, 145, 63, 193, 37, 80, 68, 43, 2, 3, 39, 120, 87, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.45", "11 0.36", "13 0.57", "14 -0.01", "15 -0.15", "16 -0.15", "17 0.12", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.1", "24 0.51", "25 -0.15", "26 -0.15", "27 -0.14", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.57", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.85", "50 0.15", "52 0.15", "53 0.15", "54 0.4", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "62 0.15", "7 -0.87", "8 0.42" } }, { 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 { 92, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 14 15 16 18 19 22 rings", "6 17 20 21 23 25 26 rings", "6 27 29 30 31 32 33 rings", "6 5 8 9 10 11 12 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }