PC-Compounds ::= { { id { id cid 20957053 }, 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 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 17, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 17, 26, 16, 10, 16, 38, 7, 18, 19, 8, 18, 21, 19, 21, 25, 52, 11, 13, 33, 12, 34, 35, 17, 36, 37, 39, 40, 41, 15, 16, 42, 43, 18, 44, 45, 20, 22, 24, 46, 23, 23, 47, 48, 26, 49, 27, 50, 51, 53, 28, 29, 30, 31, 54, 32, 55, 32, 56, 57 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, 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, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 13, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 33197, 10, -4 }, { -16642, 10, -4 }, { -40825, 10, -4 }, { -29355, 10, -4 }, { -9173, 10, -4 }, { -29833, 10, -4 }, { 2762, 10, -4 }, { -25297, 10, -4 }, { 24113, 10, -4 }, { -2969, 10, -3 }, { -15525, 10, -4 }, { -7217, 10, -4 }, { -37501, 10, -4 }, { -33245, 10, -4 }, { -20326, 10, -4 }, { -35028, 10, -4 }, { -135, 10, -2 }, { -20079, 10, -4 }, { -12896, 10, -4 }, { -16899, 10, -4 }, { 11631, 10, -4 }, { -335, 10, -3 }, { 8718, 10, -4 }, { -22487, 10, -4 }, { 27848, 10, -4 }, { -22104, 10, -4 }, { 42105, 10, -4 }, { 45381, 10, -4 }, { 52174, 10, -4 }, { 58727, 10, -4 }, { 65519, 10, -4 }, { 68795, 10, -4 }, { -35123, 10, -4 }, { -16121, 10, -4 }, { -10251, 10, -4 }, { -58, 10, -2 }, { 2753, 10, -4 }, { -2467, 10, -3 }, { -47696, 10, -4 }, { -38166, 10, -4 }, { -32757, 10, -4 }, { -33341, 10, -4 }, { -41992, 10, -4 }, { -11748, 10, -4 }, { -1947, 10, -3 }, { -1553, 10, -3 }, { -584, 10, -3 }, { 16435, 10, -4 }, { -26322, 10, -4 }, { 21048, 10, -4 }, { 26874, 10, -4 }, { 3093, 10, -3 }, { -25196, 10, -4 }, { 49787, 10, -4 }, { 61447, 10, -4 }, { 73362, 10, -4 }, { 79186, 10, -4 } }, y { { 22551, 10, -4 }, { 3173, 10, -4 }, { 2617, 10, -4 }, { 1784, 10, -3 }, { -21422, 10, -4 }, { -27959, 10, -4 }, { -15223, 10, -4 }, { -33789, 10, -4 }, { -11946, 10, -4 }, { 28885, 10, -4 }, { 33312, 10, -4 }, { 21837, 10, -4 }, { 40486, 10, -4 }, { -4246, 10, -4 }, { -12335, 10, -4 }, { 5501, 10, -4 }, { 16394, 10, -4 }, { -20605, 10, -4 }, { -29813, 10, -4 }, { 22103, 10, -4 }, { -17703, 10, -4 }, { -3243, 10, -3 }, { -26725, 10, -4 }, { 11726, 10, -4 }, { -3252, 10, -4 }, { 412, 10, -4 }, { 1247, 10, -4 }, { 1279, 10, -3 }, { -644, 10, -3 }, { 16643, 10, -4 }, { -2585, 10, -4 }, { 8956, 10, -4 }, { 25791, 10, -4 }, { 41599, 10, -4 }, { 37137, 10, -4 }, { 13828, 10, -4 }, { 25617, 10, -4 }, { 19271, 10, -4 }, { 3739, 10, -3 }, { 48869, 10, -4 }, { 4409, 10, -3 }, { 1193, 10, -4 }, { -10864, 10, -4 }, { -5524, 10, -4 }, { -19084, 10, -4 }, { 32447, 10, -4 }, { -38979, 10, -4 }, { -28382, 10, -4 }, { 12406, 10, -4 }, { 5308, 10, -4 }, { -8505, 10, -4 }, { -13853, 10, -4 }, { -982, 10, -3 }, { -15473, 10, -4 }, { 25609, 10, -4 }, { -8573, 10, -4 }, { 11954, 10, -4 } }, z { { 8436, 10, -4 }, { 14512, 10, -4 }, { -388, 10, -3 }, { -17148, 10, -4 }, { -3902, 10, -4 }, { -7231, 10, -4 }, { -5619, 10, -4 }, { 4425, 10, -4 }, { 3037, 10, -4 }, { -7851, 10, -4 }, { -3911, 10, -4 }, { 1993, 10, -4 }, { -13936, 10, -4 }, { -25821, 10, -4 }, { -24664, 10, -4 }, { -14314, 10, -4 }, { 14581, 10, -4 }, { -12066, 10, -4 }, { 6328, 10, -4 }, { 26626, 10, -4 }, { 3749, 10, -4 }, { 16327, 10, -4 }, { 15445, 10, -4 }, { 3446, 10, -3 }, { -7644, 10, -4 }, { 26646, 10, -4 }, { -6039, 10, -4 }, { 1075, 10, -4 }, { -11878, 10, -4 }, { 2352, 10, -4 }, { -10601, 10, -4 }, { -3487, 10, -4 }, { 1149, 10, -4 }, { 3259, 10, -4 }, { -12745, 10, -4 }, { -5343, 10, -4 }, { 4496, 10, -4 }, { -26049, 10, -4 }, { -1649, 10, -3 }, { -6923, 10, -4 }, { -23133, 10, -4 }, { -35341, 10, -4 }, { -2594, 10, -3 }, { -24992, 10, -4 }, { -33257, 10, -4 }, { 29435, 10, -4 }, { 24597, 10, -4 }, { 22863, 10, -4 }, { 44536, 10, -4 }, { -8391, 10, -4 }, { -17242, 10, -4 }, { 10337, 10, -4 }, { 28177, 10, -4 }, { -17431, 10, -4 }, { 7865, 10, -4 }, { -1514, 10, -3 }, { -2492, 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 "013FC77D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492704, 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 { 58437, 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 { "10816530 145 18193568988705625811", "11045515 52 18054224607515809230", "12655364 131 16734080407534974224", "13583140 156 16805327717037462328", "13627167 48 18118423949828641796", "14114206 34 16843872067374338377", "14279260 333 18200026224081995630", "17492 54 18338780248809560935", "20775438 99 16045287215654937951", "21927370 108 18046647860167680442", "238 59 17977664204108402937", "394222 165 17900808363160646467", "460360 51 18040716927513262346", "469060 322 17749681795360608963", "484985 159 17060340751259317237", "508706 21 18410011061675066160", "57527306 92 18060147544195987235", "7288768 16 17531813428967186985", "9981440 41 17968098556025869425" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61879, 10, -2 }, { 1132, 10, -2 }, { 459, 10, -2 }, { 266, 10, -2 }, { 2549, 10, -2 }, { 9, 10, -2 }, { -137, 10, -2 }, { -559, 10, -2 }, { 5, 10, 0 }, { -488, 10, -2 }, { -34, 10, -2 }, { -358, 10, -2 }, { -44, 10, -2 }, { 41, 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 { 1314367, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3463, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 100, 14, 32, 62, 95, 16, 48, 79, 60, 5, 96, 69, 82, 106, 56, 50, 75, 72, 76, 33, 11, 137, 89, 124, 88, 91, 63, 59, 44, 77, 22, 53, 116, 85, 73, 115, 46, 45, 119, 42, 112, 20, 114, 87, 92, 41, 80, 83, 67, 108, 105, 34, 107, 28, 10, 99, 40, 30, 51, 25, 55, 109, 71, 47, 78, 43, 52, 61, 64, 81, 58, 104, 98, 125, 6, 68, 39, 35, 90, 126, 9, 27, 103, 129, 86, 130, 12, 93, 113, 121, 74, 65, 123, 120, 84, 136, 102, 49, 29, 13, 127, 131, 54, 128, 37, 19, 110, 117, 66, 122, 111, 57, 94, 8, 17, 15, 23, 26, 118, 2, 4, 97, 7, 135, 134, 3, 132, 18, 101, 38, 21, 24, 70, 36, 31, 133 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 0.3", "12 0.18", "14 0.06", "15 0.18", "16 0.57", "17 -0.04", "18 0.01", "19 0.14", "2 -0.28", "20 -0.15", "21 0.49", "22 -0.11", "23 -0.14", "24 -0.15", "25 0.51", "26 -0.01", "27 -0.14", "28 0.18", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "38 0.37", "4 -0.73", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.51", "52 0.4", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.34", "7 -0.65", "8 -0.34", "9 -0.82" } }, { 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 { 11, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 9 donor", "3 5 6 18 cation", "3 5 8 19 cation", "3 7 9 21 cation", "5 2 17 20 24 26 rings", "5 5 6 8 18 19 rings", "6 27 28 29 30 31 32 rings", "6 5 7 19 21 22 23 rings" } } }, count { heavy-atom 32, 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 } } }