PC-Compounds ::= { { id { id cid 24980778 }, 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 { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 26, 9, 26, 7, 9, 31, 11, 15, 9, 12, 28, 8, 29, 30, 13, 14, 11, 16, 18, 19, 32, 33, 34, 20, 35, 21, 36, 17, 22, 17, 37, 38, 23, 39, 24, 40, 25, 41, 25, 42, 27, 43, 24, 44, 45, 46, 27, 47 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 9, bottom 12, below 28, parity any, type tetrahedral }, planar { left 22, ltop 15, lbottom 43, right 27, rtop 47, rbottom 26, 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 }, conformers { { x { { -7988, 10, -4 }, { -27068, 10, -4 }, { 1509, 10, -4 }, { -43459, 10, -4 }, { 39689, 10, -4 }, { -21084, 10, -4 }, { -54192, 10, -4 }, { -61764, 10, -4 }, { -30639, 10, -4 }, { 63782, 10, -4 }, { 51478, 10, -4 }, { -2542, 10, -3 }, { -57756, 10, -4 }, { -72805, 10, -4 }, { 39845, 10, -4 }, { 63491, 10, -4 }, { 51359, 10, -4 }, { 75902, 10, -4 }, { 51773, 10, -4 }, { -64789, 10, -4 }, { -79838, 10, -4 }, { 26842, 10, -4 }, { 75902, 10, -4 }, { 63821, 10, -4 }, { -75831, 10, -4 }, { 232, 10, -3 }, { 14922, 10, -4 }, { -21131, 10, -4 }, { -50146, 10, -4 }, { -60856, 10, -4 }, { -45504, 10, -4 }, { -26052, 10, -4 }, { -35175, 10, -4 }, { -18145, 10, -4 }, { -49199, 10, -4 }, { -76015, 10, -4 }, { 72724, 10, -4 }, { 51162, 10, -4 }, { 85415, 10, -4 }, { 42443, 10, -4 }, { -61674, 10, -4 }, { -88433, 10, -4 }, { 27023, 10, -4 }, { 85286, 10, -4 }, { 63728, 10, -4 }, { -81307, 10, -4 }, { 14169, 10, -4 } }, y { { 9714, 10, -4 }, { -4072, 10, -4 }, { 30755, 10, -4 }, { 11746, 10, -4 }, { -2822, 10, -4 }, { 1549, 10, -3 }, { 5091, 10, -4 }, { -4297, 10, -4 }, { 6512, 10, -4 }, { -2447, 10, -4 }, { -9325, 10, -4 }, { 16922, 10, -4 }, { -1761, 10, -3 }, { 291, 10, -4 }, { 10685, 10, -4 }, { 11544, 10, -4 }, { 18272, 10, -4 }, { -9556, 10, -4 }, { -23224, 10, -4 }, { -26334, 10, -4 }, { -8433, 10, -4 }, { 17189, 10, -4 }, { -23455, 10, -4 }, { -30293, 10, -4 }, { -21747, 10, -4 }, { 18585, 10, -4 }, { 1082, 10, -3 }, { 2526, 10, -3 }, { -301, 10, -4 }, { 12848, 10, -4 }, { 20671, 10, -4 }, { 7106, 10, -4 }, { 21777, 10, -4 }, { 22788, 10, -4 }, { -21339, 10, -4 }, { 10645, 10, -4 }, { 17274, 10, -4 }, { 29105, 10, -4 }, { -4298, 10, -4 }, { -28814, 10, -4 }, { -36702, 10, -4 }, { -486, 10, -3 }, { 28059, 10, -4 }, { -28914, 10, -4 }, { -41138, 10, -4 }, { -2854, 10, -3 }, { 2, 10, -4 } }, z { { 705, 10, -4 }, { -11941, 10, -4 }, { 1609, 10, -4 }, { -7492, 10, -4 }, { 178, 10, -4 }, { 917, 10, -4 }, { -14495, 10, -4 }, { -5554, 10, -4 }, { -6812, 10, -4 }, { 545, 10, -4 }, { -3, 10, -4 }, { 15419, 10, -4 }, { -4431, 10, -4 }, { 1629, 10, -4 }, { 908, 10, -4 }, { 1295, 10, -4 }, { 1483, 10, -4 }, { 338, 10, -4 }, { -75, 10, -3 }, { 3874, 10, -4 }, { 9934, 10, -4 }, { 1065, 10, -4 }, { -411, 10, -4 }, { -956, 10, -4 }, { 11058, 10, -4 }, { 11, 10, -2 }, { 788, 10, -4 }, { -4088, 10, -4 }, { -23144, 10, -4 }, { -18437, 10, -4 }, { -3101, 10, -4 }, { 2026, 10, -3 }, { 1638, 10, -3 }, { 21128, 10, -4 }, { -9991, 10, -4 }, { 853, 10, -4 }, { 1738, 10, -4 }, { 2064, 10, -4 }, { 759, 10, -4 }, { -1187, 10, -4 }, { 4743, 10, -4 }, { 1553, 10, -3 }, { 15, 10, -2 }, { -568, 10, -4 }, { -1543, 10, -4 }, { 17524, 10, -4 }, { 378, 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 "017D2D2A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 651408, 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 { 35554, 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 { "10258705 36 18259993695039800691", "10280341 67 11026386973704711086", "10299344 5 18273496775337068421", "10533779 1 16055500258487278913", "10740516 88 17969517072878294883", "11135609 99 18412260636838227822", "11273773 46 18336543829216012927", "11409948 8 18270948096134428722", "11463208 1 18335430083635199435", "11991303 11 13623534597379882953", "12166972 35 18186240644937808900", "12592606 108 18271238418084405031", "13248334 5 17979071909985116913", "13533116 47 18343579668457211088", "1361 4 18263645241789841171", "13668630 136 18260264140106847404", "13685833 64 18410009944308348980", "13782708 43 18113892801879665581", "13911987 19 12612742537548470881", "13989917 61 18336548317546410406", "14178184 131 18201153360407169663", "14211702 104 18272656709978077350", "14400156 162 18408893936818952555", "14556957 393 13767920183632847023", "14767858 380 13551183399335050685", "15183329 4 14418135101736740653", "15352257 5 18335420188150919907", "15419008 91 18115846612024965269", "15510794 2 18334007303235399453", "16994733 274 10807932652494301471", "17134984 74 17894909612490481882", "1818759 1 18201726137397893830", "18335252 98 18334577996450671072", "19841028 212 18408039585707793994", "20028762 73 18129093438887077886", "20398071 356 18411984658960550863", "20691028 202 9511167548021649698", "21095123 293 11599707512082443754", "21130935 74 18270399537714069267", "21150785 3 16805041834769983372", "21197605 99 18342458132696317478", "21267235 1 18412827971546887684", "21344244 181 18259705614123079994", "21585482 310 18343311344369694134", "22149856 69 18343868805602915136", "22288116 15 14201404915263631897", "24771750 20 17609502975083024828", "3004659 81 18259979362885855044", "33532 11 18410854373591243111", "3383291 50 18410571799267221523", "4169191 19 8358263665808140775", "439807 62 18412825776496638088", "4461854 278 17489586758376669006", "44880568 143 17313098640083999981", "46194498 28 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datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2884, 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 { 2, 160, 9, 109, 78, 50, 172, 20, 38, 146, 40, 150, 73, 142, 17, 108, 93, 166, 51, 117, 59, 145, 178, 100, 137, 152, 12, 60, 58, 27, 156, 48, 133, 80, 181, 149, 130, 43, 92, 143, 75, 57, 22, 32, 8, 131, 55, 158, 67, 69, 174, 125, 11, 18, 5, 182, 41, 14, 148, 116, 6, 157, 179, 140, 123, 19, 110, 15, 177, 94, 88, 42, 36, 115, 3, 153, 134, 96, 151, 169, 47, 135, 102, 147, 107, 49, 106, 90, 54, 82, 33, 118, 31, 39, 61, 91, 24, 180, 85, 44, 71, 119, 99, 46, 159, 74, 141, 144, 87, 124, 170, 26, 112, 114, 120, 164, 121, 1, 29, 95, 165, 173, 7, 13, 21, 65, 25, 97, 4, 86, 45, 62, 126, 175, 63, 64, 104, 101, 68, 28, 76, 77, 37, 128, 167, 155, 138, 70, 171, 132, 35, 23, 84, 113, 30, 105, 168, 129, 163, 154, 81, 34, 122, 111, 127, 52, 176, 162, 89, 53, 139, 56, 136, 66, 79, 72, 98, 103, 161, 10, 16, 83 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.43", "11 0.31", "13 -0.15", "14 -0.15", "15 0.34", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.71", "27 -0.14", "3 -0.57", "31 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.62", "6 0.34", "7 0.44", "8 -0.14", "9 0.57" } }, { 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 { 8, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "6 10 11 18 19 23 24 rings", "6 5 10 11 15 16 17 rings", "6 8 13 14 20 21 25 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }