PC-Compounds ::= { { id { id cid 69759208 }, 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 }, element { o, 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, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 22, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 14, 11, 39, 12, 40, 15, 45, 13, 17, 18, 18, 19, 17, 27, 21, 24, 50, 21, 27, 26, 28, 12, 13, 16, 14, 34, 33, 15, 35, 36, 37, 20, 38, 19, 41, 21, 42, 43, 23, 25, 26, 44, 24, 46, 47, 48, 49, 28, 29, 51, 52, 30, 31, 53, 32, 54, 32, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 14, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 5, bottom 11, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 23, top 25, bottom 26, below 44, 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 }, conformers { { x { { -44731, 10, -4 }, { -61659, 10, -4 }, { -67855, 10, -4 }, { -55273, 10, -4 }, { -26232, 10, -4 }, { -6185, 10, -4 }, { -20553, 10, -4 }, { 18297, 10, -4 }, { 3201, 10, -4 }, { 63576, 10, -4 }, { -50565, 10, -4 }, { -55235, 10, -4 }, { -41077, 10, -4 }, { -55821, 10, -4 }, { -54731, 10, -4 }, { -44795, 10, -4 }, { -17662, 10, -4 }, { -18873, 10, -4 }, { -5287, 10, -4 }, { -45332, 10, -4 }, { 5392, 10, -4 }, { 45983, 10, -4 }, { 42068, 10, -4 }, { 29644, 10, -4 }, { 58044, 10, -4 }, { 51389, 10, -4 }, { -9448, 10, -4 }, { 67899, 10, -4 }, { 60228, 10, -4 }, { 80275, 10, -4 }, { 72687, 10, -4 }, { 82631, 10, -4 }, { -42371, 10, -4 }, { -479, 10, -2 }, { -64975, 10, -4 }, { -45171, 10, -4 }, { -6293, 10, -3 }, { -39438, 10, -4 }, { -65131, 10, -4 }, { -67104, 10, -4 }, { -23236, 10, -4 }, { -40709, 10, -4 }, { -5014, 10, -3 }, { 37754, 10, -4 }, { -5455, 10, -3 }, { 50319, 10, -4 }, { 40263, 10, -4 }, { 31356, 10, -4 }, { 27728, 10, -4 }, { 19257, 10, -4 }, { 45152, 10, -4 }, { -10835, 10, -4 }, { 52552, 10, -4 }, { 87971, 10, -4 }, { 74733, 10, -4 }, { 92257, 10, -4 } }, y { { -12523, 10, -4 }, { 10939, 10, -4 }, { -1106, 10, -3 }, { -38276, 10, -4 }, { 54, 10, -3 }, { -6954, 10, -4 }, { 23489, 10, -4 }, { 11074, 10, -4 }, { 27845, 10, -4 }, { 1342, 10, -4 }, { 3222, 10, -4 }, { -10822, 10, -4 }, { 458, 10, -4 }, { -17737, 10, -4 }, { -3286, 10, -3 }, { 10799, 10, -4 }, { 11087, 10, -4 }, { -10063, 10, -4 }, { 6235, 10, -4 }, { 24105, 10, -4 }, { 15141, 10, -4 }, { 652, 10, -4 }, { 1271, 10, -3 }, { 19821, 10, -4 }, { -6612, 10, -4 }, { 5024, 10, -4 }, { 31181, 10, -4 }, { -5863, 10, -4 }, { -1328, 10, -3 }, { -11789, 10, -4 }, { -19283, 10, -4 }, { -18541, 10, -4 }, { 7725, 10, -4 }, { -1581, 10, -3 }, { -15172, 10, -4 }, { -35846, 10, -4 }, { -37062, 10, -4 }, { 5197, 10, -4 }, { 6771, 10, -4 }, { -5823, 10, -4 }, { -19752, 10, -4 }, { 2895, 10, -3 }, { 3048, 10, -3 }, { -6373, 10, -4 }, { -47935, 10, -4 }, { 19947, 10, -4 }, { 953, 10, -3 }, { 23573, 10, -4 }, { 28541, 10, -4 }, { 1605, 10, -4 }, { 107, 10, -2 }, { 41427, 10, -4 }, { -13878, 10, -4 }, { -11245, 10, -4 }, { -24599, 10, -4 }, { -23286, 10, -4 } }, z { { 1204, 10, -3 }, { -422, 10, -4 }, { -15333, 10, -4 }, { 16765, 10, -4 }, { 3732, 10, -4 }, { -2508, 10, -4 }, { 9309, 10, -4 }, { -2178, 10, -4 }, { 579, 10, -3 }, { 17453, 10, -4 }, { -5198, 10, -4 }, { -8941, 10, -4 }, { 6706, 10, -4 }, { 4574, 10, -4 }, { 3671, 10, -4 }, { -16721, 10, -4 }, { 5093, 10, -4 }, { -857, 10, -4 }, { 1173, 10, -4 }, { -17948, 10, -4 }, { 1625, 10, -4 }, { 1258, 10, -4 }, { -7171, 10, -4 }, { -1908, 10, -4 }, { -3744, 10, -4 }, { 14833, 10, -4 }, { 9321, 10, -4 }, { 6169, 10, -4 }, { -15652, 10, -4 }, { 4329, 10, -4 }, { -17582, 10, -4 }, { -7676, 10, -4 }, { 14818, 10, -4 }, { -15406, 10, -4 }, { 10054, 10, -4 }, { -754, 10, -4 }, { -2232, 10, -4 }, { -24348, 10, -4 }, { 764, 10, -3 }, { -23489, 10, -4 }, { -2858, 10, -4 }, { -26486, 10, -4 }, { -10619, 10, -4 }, { 2891, 10, -4 }, { 15901, 10, -4 }, { -7538, 10, -4 }, { -17524, 10, -4 }, { 824, 10, -3 }, { -828, 10, -3 }, { -5674, 10, -4 }, { 2188, 10, -3 }, { 12601, 10, -4 }, { -23285, 10, -4 }, { 11953, 10, -4 }, { -26837, 10, -4 }, { -9386, 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 "042870E800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889409, 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 { 97141, 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 10087634897315868300", "10369192 42 11025795392807204193", "11135926 11 18271524196433379255", "12166972 35 18113340838173396492", "12760667 363 18343303656177649976", "1361 4 18048039854477732867", "13782708 43 18262236745798153559", "13862211 1 18272932756184762269", "14202776 33 16153981331798992669", "14211702 104 18341900705358272886", "14856354 85 17022906752942716579", "15183329 4 16660359264677192268", "15419008 91 18265873853260361268", "15510800 12 18413112779112440246", "19377110 9 14117515420411352724", "2026 5 18342736317100689591", "21682296 61 18271807964664110723", "23198884 109 15719396117988207973", "23559900 14 18340482365676959992", "24771750 20 17614005518153747124", "25269216 80 15357991104762754123", "2747138 104 18272091604452142458", "3004659 81 18186521016862012068", "3383291 50 18412825802478237722", "5718773 13 18343863346277046614", "58902169 19 16588308267883390414", "59755656 215 18410291372705220062", "6138700 20 18412545396784054123", "9962374 69 18059844109172752700" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60518, 10, -2 }, { 2424, 10, -2 }, { 325, 10, -2 }, { 15, 10, -1 }, { 2873, 10, -2 }, { 66, 10, -2 }, { 25, 10, -2 }, { 1806, 10, -2 }, { 372, 10, -2 }, { -437, 10, -2 }, { -63, 10, -2 }, { 8, 10, -2 }, { 19, 10, -2 }, { 314, 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 { 132708, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3242, 10, -1 } } } } }, 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 { 1, 154, 81, 200, 184, 9, 173, 90, 160, 163, 67, 117, 204, 169, 199, 194, 192, 102, 203, 171, 193, 107, 53, 168, 142, 145, 125, 61, 165, 129, 8, 70, 144, 170, 159, 158, 181, 3, 182, 24, 58, 65, 48, 150, 166, 151, 202, 37, 41, 82, 62, 104, 18, 52, 42, 153, 7, 195, 175, 78, 172, 14, 35, 161, 135, 57, 31, 196, 83, 130, 190, 77, 95, 68, 188, 100, 119, 76, 56, 98, 84, 45, 141, 133, 110, 71, 156, 185, 32, 116, 5, 179, 79, 103, 91, 148, 87, 140, 72, 28, 112, 39, 13, 73, 127, 19, 43, 198, 89, 60, 55, 92, 146, 80, 122, 26, 113, 147, 111, 152, 17, 164, 114, 128, 187, 197, 51, 36, 180, 47, 6, 86, 143, 21, 46, 121, 44, 177, 54, 137, 66, 136, 93, 50, 176, 191, 120, 157, 118, 105, 115, 88, 134, 109, 124, 139, 126, 69, 12, 15, 101, 33, 10, 94, 183, 75, 25, 186, 138, 74, 162, 174, 96, 167, 132, 64, 155, 106, 38, 201, 11, 99, 16, 4, 123, 108, 189, 97, 149, 59, 27, 34, 131, 178, 22, 30, 29, 85, 40, 20, 49, 23, 63, 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 { "45", "1 -0.56", "10 -0.63", "11 0.42", "12 0.28", "13 0.54", "14 0.28", "15 0.28", "16 -0.29", "17 0.11", "18 0.04", "19 0.23", "2 -0.68", "20 -0.3", "21 0.41", "22 0.2", "24 0.37", "25 -0.14", "26 0.33", "27 0.47", "28 0.18", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "38 0.15", "39 0.4", "4 -0.68", "40 0.4", "41 0.15", "42 0.15", "43 0.15", "45 0.4", "5 0.05", "50 0.4", "51 0.06", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.57", "7 -0.57", "8 -0.87", "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 { 82, 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 { "19", "1 1 acceptor", "1 10 acceptor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 8 cation", "1 8 donor", "3 5 6 18 cation", "3 5 7 17 cation", "3 7 9 27 cation", "5 1 11 12 13 14 rings", "5 10 22 25 26 28 rings", "5 5 6 17 18 19 rings", "6 25 28 29 30 31 32 rings", "6 7 9 17 19 21 27 rings" } } }, count { heavy-atom 32, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }