PC-Compounds ::= { { id { id cid 49791092 }, 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 }, element { f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 13, 13, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 29, 29 }, aid2 { 28, 30, 10, 12, 14, 27, 14, 18, 35, 12, 17, 27, 46, 47, 10, 11, 31, 32, 14, 33, 12, 13, 15, 16, 19, 20, 17, 34, 36, 21, 37, 38, 22, 39, 23, 40, 25, 26, 24, 27, 24, 41, 42, 28, 43, 29, 44, 30, 30, 45 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 10, above 3, top 9, bottom 14, below 33, 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 }, conformers { { x { { -41076, 10, -4 }, { -46367, 10, -4 }, { 20753, 10, -4 }, { -3896, 10, -4 }, { -8422, 10, -4 }, { -1206, 10, -3 }, { 34512, 10, -4 }, { -3603, 10, -4 }, { 14222, 10, -4 }, { 11607, 10, -4 }, { 22897, 10, -4 }, { 26436, 10, -4 }, { 27938, 10, -4 }, { -2131, 10, -4 }, { 24743, 10, -4 }, { 36339, 10, -4 }, { 39284, 10, -4 }, { -26159, 10, -4 }, { 13645, 10, -4 }, { 32769, 10, -4 }, { -31549, 10, -4 }, { 10573, 10, -4 }, { 29699, 10, -4 }, { 186, 10, -2 }, { -33857, 10, -4 }, { -34243, 10, -4 }, { -99, 10, -3 }, { -38859, 10, -4 }, { -39249, 10, -4 }, { -41557, 10, -4 }, { 5203, 10, -4 }, { 1979, 10, -3 }, { 12832, 10, -4 }, { 40623, 10, -4 }, { -9462, 10, -4 }, { 4581, 10, -3 }, { -31402, 10, -4 }, { -27797, 10, -4 }, { 7429, 10, -4 }, { 41456, 10, -4 }, { 35956, 10, -4 }, { 1682, 10, -3 }, { -31791, 10, -4 }, { -32475, 10, -4 }, { -41345, 10, -4 }, { -11657, 10, -4 }, { 1872, 10, -4 } }, y { { -17942, 10, -4 }, { -15344, 10, -4 }, { 34606, 10, -4 }, { 37471, 10, -4 }, { -3491, 10, -3 }, { 26995, 10, -4 }, { 2562, 10, -3 }, { -5232, 10, -3 }, { 13602, 10, -4 }, { 28658, 10, -4 }, { 11655, 10, -4 }, { 23802, 10, -4 }, { 118, 10, -4 }, { 31668, 10, -4 }, { -12942, 10, -4 }, { 1368, 10, -4 }, { 14156, 10, -4 }, { 28427, 10, -4 }, { -19895, 10, -4 }, { -18604, 10, -4 }, { 16758, 10, -4 }, { -32508, 10, -4 }, { -31218, 10, -4 }, { -38171, 10, -4 }, { 4589, 10, -4 }, { 18081, 10, -4 }, { -3977, 10, -3 }, { -6257, 10, -4 }, { 7237, 10, -4 }, { -4932, 10, -4 }, { 7432, 10, -4 }, { 11379, 10, -4 }, { 33666, 10, -4 }, { -732, 10, -3 }, { 22318, 10, -4 }, { 15484, 10, -4 }, { 293, 10, -2 }, { 37816, 10, -4 }, { -15408, 10, -4 }, { -13319, 10, -4 }, { -35616, 10, -4 }, { -479, 10, -2 }, { 3435, 10, -4 }, { 27496, 10, -4 }, { 8262, 10, -4 }, { -57561, 10, -4 }, { -56987, 10, -4 } }, z { { -9957, 10, -4 }, { 16743, 10, -4 }, { -2459, 10, -4 }, { 3947, 10, -4 }, { 12431, 10, -4 }, { -15172, 10, -4 }, { 14708, 10, -4 }, { -1693, 10, -4 }, { -13091, 10, -4 }, { -11921, 10, -4 }, { -1309, 10, -4 }, { 4133, 10, -4 }, { 4317, 10, -4 }, { -6733, 10, -4 }, { -985, 10, -4 }, { 15371, 10, -4 }, { 20114, 10, -4 }, { -12346, 10, -4 }, { 3817, 10, -4 }, { -10889, 10, -4 }, { -4587, 10, -4 }, { -1286, 10, -4 }, { -1599, 10, -3 }, { -11188, 10, -4 }, { -11002, 10, -4 }, { 9034, 10, -4 }, { 3725, 10, -4 }, { -3797, 10, -4 }, { 1624, 10, -3 }, { 9824, 10, -4 }, { -12712, 10, -4 }, { -22256, 10, -4 }, { -21599, 10, -4 }, { 20281, 10, -4 }, { -23809, 10, -4 }, { 28686, 10, -4 }, { -21931, 10, -4 }, { -6929, 10, -4 }, { 11541, 10, -4 }, { -14745, 10, -4 }, { -23704, 10, -4 }, { -15606, 10, -4 }, { -21608, 10, -4 }, { 14165, 10, -4 }, { 26846, 10, -4 }, { 1587, 10, -4 }, { -8807, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7C07400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 841857, 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 { 40711, 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 { "10074138 170 17691076778118291152", "114674 6 18266170639235325556", "12553582 1 17976821978333187151", "12712778 12 16890593438890255770", "12788726 201 16182693703800727780", "12978246 48 18120655992222520139", "13122387 1 16679218886928066511", "1361 2 18337957913118388747", "14150022 121 16686795132341432832", "14251757 5 16970841286216091006", "14279260 333 17181386798063880766", "14725015 67 18114743742270138811", "17974551 9 17126755432459601232", "19734167 9 17912634997748928960", "1979834 28 18337686324902711921", "20764821 26 18263368005502551822", "20775438 99 17687420678717967261", "20775530 9 17904488398080939969", "21133410 38 18202004348368381123", "21133410 58 18118107303512644687", "22113638 7 17831570243184642797", "23536364 44 17333673582458508126", "238918 7 18268128921427322170", "24941158 1 16484756357168208270", "3737641 26 17908720440075129502", "437795 70 13085903674054030055", "4403749 210 18119495896098193160", "463206 1 17545887023110317202", "5309563 4 18265625290532760503", "6287921 2 18341341049718666091", "6433294 58 17544755629866488918", "66674814 147 17762305387517835143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57029, 10, -2 }, { 826, 10, -2 }, { 653, 10, -2 }, { 168, 10, -2 }, { 685, 10, -2 }, { 36, 10, -1 }, { 3, 10, -1 }, { 144, 10, -2 }, { 162, 10, -2 }, { -29, 10, -1 }, { -34, 10, -2 }, { -13, 10, -2 }, { -34, 10, -2 }, { 27, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1265598, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3058, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 106, 128, 146, 23, 28, 90, 139, 110, 108, 125, 120, 113, 133, 53, 77, 51, 84, 24, 79, 83, 14, 119, 92, 136, 6, 134, 30, 98, 31, 17, 81, 85, 67, 112, 91, 100, 147, 56, 21, 64, 131, 138, 109, 61, 43, 141, 38, 45, 59, 72, 44, 8, 36, 74, 143, 95, 97, 27, 89, 68, 144, 117, 40, 78, 34, 54, 11, 102, 132, 122, 15, 35, 127, 135, 22, 29, 93, 62, 12, 73, 105, 121, 116, 4, 96, 63, 107, 140, 5, 123, 104, 66, 46, 47, 2, 57, 118, 130, 115, 60, 80, 26, 114, 99, 137, 41, 32, 52, 111, 16, 145, 20, 71, 69, 70, 18, 87, 49, 75, 101, 88, 142, 103, 48, 94, 42, 13, 58, 33, 65, 25, 126, 19, 3, 124, 129, 39, 37, 76, 55, 82, 7, 50, 10, 86, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.19", "10 0.34", "11 -0.14", "12 0.39", "14 0.57", "16 -0.15", "17 0.16", "18 0.44", "19 -0.15", "2 -0.19", "20 -0.15", "21 -0.14", "22 0.09", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 0.19", "29 -0.15", "3 -0.36", "30 0.19", "34 0.15", "35 0.37", "36 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.37", "5 -0.57", "6 -0.73", "7 -0.62", "8 -0.8", "9 0.14" } }, { 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 { 66, 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 { "8", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 3 9 10 11 12 rings", "6 15 19 20 22 23 24 rings", "6 21 25 26 28 29 30 rings", "6 7 11 12 13 16 17 rings" } } }, count { heavy-atom 30, 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 4 } } }