PC-Compounds ::= { { id { id cid 6438938 }, 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 }, element { o, o, o, o, o, o, 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, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 9, 37, 13, 48, 14, 49, 14, 24, 50, 24, 8, 9, 25, 26, 10, 27, 28, 11, 29, 14, 30, 31, 16, 32, 13, 15, 33, 34, 18, 35, 19, 36, 21, 38, 19, 20, 39, 40, 22, 42, 41, 24, 43, 44, 23, 45, 23, 46, 47 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 11, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 18, bottom 12, below 35, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 9, lbottom 32, right 16, rtop 21, rbottom 38, parity same, type planar }, planar { left 15, ltop 12, lbottom 36, right 19, rtop 17, rbottom 41, parity same, type planar }, planar { left 18, ltop 13, lbottom 42, right 22, rtop 46, rbottom 23, parity opposite, type planar }, planar { left 21, ltop 16, lbottom 45, right 23, rtop 47, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { -29867, 10, -4 }, { 44583, 10, -4 }, { -71235, 10, -4 }, { -70251, 10, -4 }, { 4764, 10, -4 }, { 14815, 10, -4 }, { -29617, 10, -4 }, { -4386, 10, -3 }, { -22597, 10, -4 }, { -50787, 10, -4 }, { -20512, 10, -4 }, { 50559, 10, -4 }, { 46232, 10, -4 }, { -64972, 10, -4 }, { 54388, 10, -4 }, { -9843, 10, -4 }, { 37748, 10, -4 }, { 3399, 10, -3 }, { 48943, 10, -4 }, { 25897, 10, -4 }, { 1411, 10, -4 }, { 23326, 10, -4 }, { 12073, 10, -4 }, { 14812, 10, -4 }, { -23614, 10, -4 }, { -30217, 10, -4 }, { -43592, 10, -4 }, { -49819, 10, -4 }, { -12956, 10, -4 }, { -51084, 10, -4 }, { -45295, 10, -4 }, { -28554, 10, -4 }, { 59343, 10, -4 }, { 4287, 10, -3 }, { 54642, 10, -4 }, { 62573, 10, -4 }, { -30728, 10, -4 }, { -96, 10, -2 }, { 34273, 10, -4 }, { 41693, 10, -4 }, { 53106, 10, -4 }, { 34091, 10, -4 }, { 21799, 10, -4 }, { 29218, 10, -4 }, { 1176, 10, -4 }, { 22854, 10, -4 }, { 12544, 10, -4 }, { 42442, 10, -4 }, { -80402, 10, -4 }, { -2533, 10, -4 } }, y { { -20515, 10, -4 }, { 33356, 10, -4 }, { 13063, 10, -4 }, { 9411, 10, -4 }, { -33102, 10, -4 }, { -29988, 10, -4 }, { -4765, 10, -4 }, { 487, 10, -4 }, { -9643, 10, -4 }, { 4562, 10, -4 }, { 1436, 10, -4 }, { 10448, 10, -4 }, { 23766, 10, -4 }, { 9098, 10, -4 }, { -227, 10, -4 }, { 9548, 10, -4 }, { -18323, 10, -4 }, { 23952, 10, -4 }, { -12425, 10, -4 }, { -22529, 10, -4 }, { 8634, 10, -4 }, { 1584, 10, -3 }, { 16744, 10, -4 }, { -28828, 10, -4 }, { 304, 10, -3 }, { -13159, 10, -4 }, { 9108, 10, -4 }, { -7243, 10, -4 }, { -13949, 10, -4 }, { -3943, 10, -4 }, { 12788, 10, -4 }, { 304, 10, -3 }, { 12367, 10, -4 }, { 714, 10, -3 }, { 27305, 10, -4 }, { 233, 10, -3 }, { -27372, 10, -4 }, { 17213, 10, -4 }, { -11544, 10, -4 }, { -27126, 10, -4 }, { -18922, 10, -4 }, { 31702, 10, -4 }, { -13912, 10, -4 }, { -29895, 10, -4 }, { 1186, 10, -4 }, { 8278, 10, -4 }, { 24376, 10, -4 }, { 41915, 10, -4 }, { 16092, 10, -4 }, { -37198, 10, -4 } }, z { { 16333, 10, -4 }, { -14443, 10, -4 }, { -21666, 10, -4 }, { 729, 10, -4 }, { 143, 10, -3 }, { -18773, 10, -4 }, { -2095, 10, -4 }, { 263, 10, -4 }, { 10684, 10, -4 }, { -12711, 10, -4 }, { 20701, 10, -4 }, { -10332, 10, -4 }, { -3947, 10, -4 }, { -10316, 10, -4 }, { -415, 10, -4 }, { 2146, 10, -3 }, { -7212, 10, -4 }, { 4882, 10, -4 }, { 893, 10, -4 }, { 1428, 10, -4 }, { 12414, 10, -4 }, { 412, 10, -3 }, { 13175, 10, -4 }, { -6602, 10, -4 }, { -693, 10, -3 }, { -9144, 10, -4 }, { 7037, 10, -4 }, { 5273, 10, -4 }, { 7859, 10, -4 }, { -19609, 10, -4 }, { -17418, 10, -4 }, { 27861, 10, -4 }, { -16647, 10, -4 }, { -17378, 10, -4 }, { 2164, 10, -4 }, { 6293, 10, -4 }, { 9492, 10, -4 }, { 29158, 10, -4 }, { -15055, 10, -4 }, { -12451, 10, -4 }, { 8574, 10, -4 }, { 12541, 10, -4 }, { 6761, 10, -4 }, { 8845, 10, -4 }, { 4525, 10, -4 }, { -3646, 10, -4 }, { 20912, 10, -4 }, { -10348, 10, -4 }, { -19926, 10, -4 }, { -3688, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0062401A0000000F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 24403, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50864, 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 { "10674148 151 13335029240822649586", "10753850 27 15195284274800062881", "11069576 57 17988646229283692550", "12661589 4 15193566880592061893", "12838862 33 18343011221541581048", "14117953 113 18411419484725494142", "14931854 50 18130802182776887260", "15119646 104 17988927730314815689", "15183329 4 18341892978997223497", "15188451 53 14333414440808821641", "15322687 12 18412820300450369426", "17492 54 18340498819986242978", "25147074 1 17560251215246675073", "27425 322 17168424994742851080", "3472631 163 17241041106533906525", "4098825 35 18409167732145951339", "46194498 28 18335416829402014317", "59682541 52 18341039745020387861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 1593, 10, -2 }, { 36, 10, -1 }, { 184, 10, -2 }, { 2237, 10, -2 }, { 166, 10, -2 }, { 19, 10, -2 }, { -769, 10, -2 }, { -936, 10, -2 }, { -521, 10, -2 }, { -94, 10, -2 }, { 194, 10, -2 }, { -4, 10, -1 }, { 84, 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 { 885829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2752, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 15, 201, 39, 182, 70, 193, 199, 54, 107, 58, 149, 166, 191, 206, 1, 102, 66, 178, 167, 89, 116, 121, 31, 209, 147, 42, 189, 134, 194, 79, 122, 117, 217, 103, 43, 33, 140, 181, 96, 214, 85, 163, 213, 190, 109, 145, 168, 151, 105, 84, 152, 98, 20, 87, 112, 32, 195, 114, 81, 92, 136, 90, 156, 57, 176, 188, 88, 231, 228, 132, 183, 62, 215, 162, 100, 146, 38, 93, 45, 30, 184, 128, 76, 198, 154, 175, 59, 25, 137, 3, 150, 141, 222, 80, 174, 44, 53, 108, 7, 223, 22, 143, 119, 36, 14, 161, 17, 202, 28, 65, 61, 211, 77, 196, 164, 91, 153, 138, 97, 110, 160, 34, 159, 172, 144, 12, 83, 186, 171, 63, 212, 187, 94, 135, 229, 133, 170, 37, 48, 221, 158, 129, 16, 60, 139, 67, 203, 230, 51, 130, 210, 124, 68, 192, 111, 123, 40, 148, 131, 21, 6, 197, 35, 179, 185, 204, 227, 177, 173, 41, 49, 127, 74, 104, 56, 126, 180, 82, 10, 24, 205, 226, 72, 115, 219, 71, 224, 64, 106, 5, 69, 101, 169, 113, 155, 207, 8, 50, 95, 216, 157, 220, 165, 86, 73, 118, 26, 46, 225, 52, 120, 2, 78, 218, 208, 125, 18, 75, 200, 55, 9, 99, 23, 4, 142, 11, 27, 29, 47, 13, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "10 0.06", "11 -0.29", "12 0.14", "13 0.42", "14 0.66", "15 -0.29", "16 -0.15", "17 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.06", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.66", "3 -0.65", "32 0.15", "36 0.15", "37 0.4", "38 0.15", "4 -0.57", "41 0.15", "42 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.5", "5 -0.65", "50 0.5", "6 -0.57", "9 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 { 13, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 3 4 14 anion", "3 5 6 24 anion" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }