PC-Compounds ::= { { id { id cid 66667471 }, 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 }, element { cl, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 14, 5, 6, 7, 24, 9, 13, 22, 22, 39, 9, 14, 15, 25, 26, 12, 18, 19, 16, 17, 22, 23, 27, 28, 20, 21, 16, 17, 29, 30, 31, 20, 32, 21, 33, 34, 35, 36, 37, 38, 40, 41, 42 }, order { single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -3125, 10, -4 }, { 66661, 10, -4 }, { -22121, 10, -4 }, { 46241, 10, -4 }, { 69977, 10, -4 }, { 71477, 10, -4 }, { 49734, 10, -4 }, { -33, 10, -4 }, { -14602, 10, -4 }, { -63471, 10, -4 }, { 27223, 10, -4 }, { -78295, 10, -4 }, { -35744, 10, -4 }, { 5975, 10, -4 }, { 7587, 10, -4 }, { 19603, 10, -4 }, { 21216, 10, -4 }, { -57633, 10, -4 }, { -55446, 10, -4 }, { -4377, 10, -3 }, { -41582, 10, -4 }, { 41428, 10, -4 }, { -83179, 10, -4 }, { 71877, 10, -4 }, { -1723, 10, -3 }, { -16507, 10, -4 }, { -83151, 10, -4 }, { -81569, 10, -4 }, { 3064, 10, -4 }, { 24268, 10, -4 }, { 26755, 10, -4 }, { -63774, 10, -4 }, { -59883, 10, -4 }, { -39274, 10, -4 }, { -35997, 10, -4 }, { -7885, 10, -3 }, { -94076, 10, -4 }, { -80453, 10, -4 }, { 45741, 10, -4 }, { 68608, 10, -4 }, { 67854, 10, -4 }, { 82797, 10, -4 } }, y { { 27654, 10, -4 }, { -8576, 10, -4 }, { 2385, 10, -4 }, { 13713, 10, -4 }, { -6269, 10, -4 }, { -20343, 10, -4 }, { -7397, 10, -4 }, { 611, 10, -4 }, { -91, 10, -3 }, { -1288, 10, -4 }, { 266, 10, -3 }, { -2595, 10, -4 }, { 1172, 10, -4 }, { 13167, 10, -4 }, { -1092, 10, -3 }, { 14191, 10, -4 }, { -9895, 10, -4 }, { 3004, 10, -4 }, { -4351, 10, -4 }, { 4233, 10, -4 }, { -3119, 10, -4 }, { 3739, 10, -4 }, { -16496, 10, -4 }, { 5634, 10, -4 }, { 5538, 10, -4 }, { -11333, 10, -4 }, { 4927, 10, -4 }, { -389, 10, -4 }, { -20786, 10, -4 }, { 23997, 10, -4 }, { -19089, 10, -4 }, { 5405, 10, -4 }, { -7714, 10, -4 }, { 7577, 10, -4 }, { -5645, 10, -4 }, { -24218, 10, -4 }, { -17061, 10, -4 }, { -18832, 10, -4 }, { -14278, 10, -4 }, { 14775, 10, -4 }, { 4947, 10, -4 }, { 5489, 10, -4 } }, z { { -6704, 10, -4 }, { 1515, 10, -4 }, { 3315, 10, -4 }, { 8779, 10, -4 }, { 15435, 10, -4 }, { -5455, 10, -4 }, { -78, 10, -3 }, { -5322, 10, -4 }, { -8286, 10, -4 }, { 545, 10, -4 }, { 269, 10, -4 }, { -45, 10, -3 }, { 2402, 10, -4 }, { -4411, 10, -4 }, { -3438, 10, -4 }, { -1615, 10, -4 }, { -644, 10, -4 }, { 12464, 10, -4 }, { -10445, 10, -4 }, { 13393, 10, -4 }, { -9516, 10, -4 }, { 3193, 10, -4 }, { 3541, 10, -4 }, { -7785, 10, -4 }, { -16773, 10, -4 }, { -11183, 10, -4 }, { 5892, 10, -4 }, { -10687, 10, -4 }, { -4021, 10, -4 }, { -951, 10, -4 }, { 1026, 10, -4 }, { 21103, 10, -4 }, { -19779, 10, -4 }, { 22702, 10, -4 }, { -18461, 10, -4 }, { -2909, 10, -4 }, { 2683, 10, -4 }, { 13888, 10, -4 }, { -7292, 10, -4 }, { -2836, 10, -4 }, { -1791, 10, -3 }, { -8203, 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 "03F943CF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591003, 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 { 40614, 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 14908174266230634610", "10299344 5 18202284705798948662", "106641 1 18131348635038036642", "10670039 82 14851594472219120415", "11315181 36 18060702806199983987", "11524674 6 17894349995242096651", "12166972 35 18272089421997495537", "12236239 1 17917427653281256965", "12516196 113 18335137600872501661", "13668630 136 18187082880209787155", "13685833 64 18261111876340544684", "13862211 1 18408884027537765118", "14123256 10 10665228155080086834", "14251764 18 17988925569592805334", "14251764 46 18131070433601923807", "14849402 71 17559950086231196912", "15301273 46 18411415103015073393", "15461852 350 16487246665707564229", "15690457 1 18341609343852331895", "15716309 27 18343582932115021055", "15849732 13 18413670227449671487", "18006028 8 18259704492941234749", "20157964 124 10303816476044887332", "20281389 69 16415477155698480792", "20554085 129 7925629956667566300", "21150785 3 13551193285801159055", "21267235 1 18409168805080770797", "21315763 28 18202002131806430457", "22224240 67 18273493476950150994", "23035841 295 18408602560882190919", "23522609 53 18197808581716499048", "23559900 14 15936699266985760669", "23569917 315 18343309188650325183", "246663 6 18113338604505208054", "3004659 81 16660364796178578364", "3009799 131 9511460026446122942", "33532 11 18408884010374434682", "335352 9 18408605893708195839", "34797466 226 15841561815805846449", "4340502 62 15195568996423650164", "5265222 85 15575011601271557298", "5758199 1 17989768899559841542", "59682541 35 18272649081984148130", "59755656 215 17968095287830407954", "59755656 520 18059849584713217375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47117, 10, -2 }, { 2386, 10, -2 }, { 165, 10, -2 }, { 106, 10, -2 }, { 284, 10, -2 }, { 66, 10, -2 }, { -18, 10, -2 }, { -1063, 10, -2 }, { -289, 10, -2 }, { -117, 10, -2 }, { 22, 10, -2 }, { 3, 10, -1 }, { 3, 10, -2 }, { -12, 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 { 969664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2718, 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, 105, 75, 20, 56, 113, 89, 18, 82, 50, 114, 42, 55, 93, 106, 87, 17, 92, 27, 78, 98, 31, 29, 16, 9, 110, 73, 51, 77, 15, 69, 59, 71, 109, 99, 65, 25, 91, 80, 81, 33, 111, 40, 79, 34, 104, 47, 22, 30, 26, 94, 21, 62, 7, 46, 76, 103, 60, 66, 115, 101, 97, 39, 45, 112, 70, 58, 102, 14, 12, 96, 32, 86, 43, 41, 67, 108, 107, 28, 8, 64, 90, 52, 74, 84, 61, 95, 100, 49, 24, 57, 83, 53, 2, 5, 11, 54, 4, 10, 23, 37, 48, 85, 68, 88, 3, 36, 6, 38, 19, 63, 35, 44, 72, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 -0.14", "11 0.09", "12 0.14", "13 0.08", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 1.33", "20 -0.15", "21 -0.15", "22 0.72", "24 0.11", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.42", "4 -0.57", "5 -0.65", "6 -0.65", "7 -0.79", "8 -0.14", "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 { 7, 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 { "8", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "6 10 13 18 19 20 21 rings", "6 8 11 14 15 16 17 rings" } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }