PC-Compounds ::= { { id { id cid 56279810 }, 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 }, element { s, o, o, o, o, o, o, n, n, 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, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 8, 17, 16, 23, 27, 10, 10, 14, 15, 16, 18, 37, 24, 12, 13, 16, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 19, 20, 23, 38, 39, 21, 40, 22, 41, 24, 42, 24, 43, 25, 26, 44, 27, 45, 46 }, order { double, double, single, single, double, single, single, single, double, 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, single, single, double, single, double, single, single, single, double, single, single, double, 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, 43, 44, 45, 46 }, conformers { { x { { 25407, 10, -4 }, { 28266, 10, -4 }, { 3364, 10, -3 }, { -19806, 10, -4 }, { -31183, 10, -4 }, { 25963, 10, -4 }, { 21274, 10, -4 }, { 9006, 10, -4 }, { -3503, 10, -3 }, { 23783, 10, -4 }, { -19343, 10, -4 }, { -14458, 10, -4 }, { -8429, 10, -4 }, { -908, 10, -4 }, { 4886, 10, -4 }, { -24527, 10, -4 }, { 24921, 10, -4 }, { -41933, 10, -4 }, { 27314, 10, -4 }, { 2215, 10, -3 }, { 26937, 10, -4 }, { 21772, 10, -4 }, { -359, 10, -2 }, { 24167, 10, -4 }, { -34012, 10, -4 }, { -27729, 10, -4 }, { -26228, 10, -4 }, { -27809, 10, -4 }, { -21639, 10, -4 }, { -13415, 10, -4 }, { -6897, 10, -4 }, { -11544, 10, -4 }, { -2056, 10, -4 }, { 2357, 10, -4 }, { 12314, 10, -4 }, { 4141, 10, -4 }, { -38518, 10, -4 }, { -41786, 10, -4 }, { -52357, 10, -4 }, { 29462, 10, -4 }, { 20242, 10, -4 }, { 28842, 10, -4 }, { 19572, 10, -4 }, { -36797, 10, -4 }, { -24669, 10, -4 }, { -22046, 10, -4 } }, y { { 23216, 10, -4 }, { 24908, 10, -4 }, { 29502, 10, -4 }, { 10954, 10, -4 }, { -23091, 10, -4 }, { -3938, 10, -3 }, { -4336, 10, -3 }, { 2728, 10, -3 }, { 10913, 10, -4 }, { -35403, 10, -4 }, { 2893, 10, -3 }, { 27218, 10, -4 }, { 34632, 10, -4 }, { 20236, 10, -4 }, { 27312, 10, -4 }, { 15992, 10, -4 }, { 5899, 10, -4 }, { -1325, 10, -4 }, { 1246, 10, -4 }, { -3132, 10, -4 }, { -12439, 10, -4 }, { -16817, 10, -4 }, { -13251, 10, -4 }, { -21472, 10, -4 }, { -16553, 10, -4 }, { -29235, 10, -4 }, { -3278, 10, -3 }, { 3593, 10, -3 }, { 21915, 10, -4 }, { 37239, 10, -4 }, { 45167, 10, -4 }, { 34579, 10, -4 }, { 9818, 10, -4 }, { 20416, 10, -4 }, { 32621, 10, -4 }, { 17078, 10, -4 }, { 16115, 10, -4 }, { -2667, 10, -4 }, { -193, 10, -4 }, { 8102, 10, -4 }, { 262, 10, -4 }, { -15703, 10, -4 }, { -2356, 10, -3 }, { -10579, 10, -4 }, { -35061, 10, -4 }, { -41394, 10, -4 } }, z { { 6264, 10, -4 }, { 20344, 10, -4 }, { -3836, 10, -4 }, { -19076, 10, -4 }, { -6101, 10, -4 }, { -1687, 10, -3 }, { 4204, 10, -4 }, { 3373, 10, -4 }, { -1463, 10, -4 }, { -5169, 10, -4 }, { -335, 10, -3 }, { 11047, 10, -4 }, { -12426, 10, -4 }, { 11995, 10, -4 }, { -10954, 10, -4 }, { -8918, 10, -4 }, { 2882, 10, -4 }, { -4843, 10, -4 }, { -10048, 10, -4 }, { 13144, 10, -4 }, { -12715, 10, -4 }, { 10477, 10, -4 }, { 1999, 10, -4 }, { -2453, 10, -4 }, { 15218, 10, -4 }, { 15242, 10, -4 }, { 2035, 10, -4 }, { -3382, 10, -4 }, { 17381, 10, -4 }, { 15432, 10, -4 }, { -9719, 10, -4 }, { -2294, 10, -3 }, { 8838, 10, -4 }, { 22443, 10, -4 }, { -16996, 10, -4 }, { -14725, 10, -4 }, { 6527, 10, -4 }, { -15714, 10, -4 }, { -169, 10, -3 }, { -18196, 10, -4 }, { 23285, 10, -4 }, { -22907, 10, -4 }, { 18714, 10, -4 }, { 23781, 10, -4 }, { 2381, 10, -3 }, { -2965, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035AC30200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 411449, 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 { 55924, 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 { "12156800 1 16612029058568128459", "12539773 59 16259793713982406409", "12712778 12 17612858306513245290", "13122387 1 17688023111715305251", "1361 2 18124305263153279919", "14114206 34 17401476049326733526", "14251740 79 16901596243127846246", "14251757 5 17761793762191914494", "14725015 67 18047455748126977467", "15635459 17 18338512044991696115", "17093844 170 18336255842647063817", "17974551 9 17416402056960330617", "19930381 70 18338509842017105183", "20764821 26 18265604553982502823", "20775438 99 18051374532233440103", "20775530 9 18266744588658235343", "21285901 2 18042103497458578925", "22113638 7 17183899710529077815", "238 59 17471850780720670275", "238918 7 18127119995496878394", "3493558 16 13413566612583865340", "35225 105 17977948986457903615", "3737641 26 18197240185152676294", "4403749 210 17906703132670902544", "5309563 4 17469888148518587963", "6287921 2 17764613287788651931", "6433294 58 18410293588216839031", "66674814 147 16685088659923618471" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50934, 10, -2 }, { 704, 10, -2 }, { 613, 10, -2 }, { 162, 10, -2 }, { 435, 10, -2 }, { 349, 10, -2 }, { 12, 10, -2 }, { 25, 10, -1 }, { 53, 10, -2 }, { -182, 10, -2 }, { -93, 10, -2 }, { -29, 10, -2 }, { -9, 10, -2 }, { 2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1070789, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2874, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 137, 36, 49, 133, 63, 68, 67, 74, 121, 107, 28, 103, 45, 37, 50, 97, 143, 136, 51, 73, 30, 85, 125, 142, 32, 98, 91, 119, 54, 6, 29, 81, 65, 58, 9, 31, 22, 89, 135, 88, 139, 57, 75, 72, 8, 38, 96, 113, 130, 129, 15, 90, 111, 80, 122, 110, 79, 42, 94, 117, 64, 60, 99, 124, 39, 84, 12, 115, 126, 87, 104, 23, 101, 41, 86, 61, 13, 55, 76, 140, 116, 106, 46, 70, 120, 132, 66, 78, 77, 4, 43, 105, 40, 3, 62, 20, 19, 33, 69, 44, 127, 93, 100, 24, 48, 123, 2, 21, 71, 118, 109, 59, 138, 18, 52, 102, 131, 108, 82, 53, 16, 56, 92, 128, 35, 141, 25, 47, 27, 83, 34, 114, 10, 95, 26, 17, 14, 7, 5, 11, 134, 112 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 1.45", "10 0.91", "11 0.06", "14 0.36", "15 0.36", "16 0.57", "17 -0.01", "18 0.48", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.04", "24 0.13", "25 -0.15", "26 -0.15", "27 -0.01", "3 -0.65", "37 0.37", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.28", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.73" } }, { 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 { 82, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 5 23 25 26 27 rings", "6 17 19 20 21 22 24 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 } } }