PC-Compounds ::= { { id { id cid 14536564 }, 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, 58, 59, 60 }, element { s, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 15, 16, 25, 6, 7, 8, 11, 13, 14, 25, 26, 51, 11, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 12, 40, 41, 42, 43, 15, 17, 16, 18, 20, 21, 19, 44, 23, 45, 22, 25, 22, 46, 24, 47, 48, 24, 49, 50, 27, 52, 53, 28, 54, 55, 29, 56, 57, 58, 59, 60 }, order { single, single, double, single, single, single, single, single, single, 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, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 6, bottom 12, below 40, 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, 58, 59, 60 }, conformers { { x { { -25698, 10, -4 }, { 28207, 10, -4 }, { -66, 10, -3 }, { -19342, 10, -4 }, { 38719, 10, -4 }, { -254, 10, -3 }, { 13316, 10, -4 }, { -7986, 10, -4 }, { 12347, 10, -4 }, { -164, 10, -3 }, { -15961, 10, -4 }, { -15795, 10, -4 }, { -8636, 10, -4 }, { -33088, 10, -4 }, { -10347, 10, -4 }, { -37221, 10, -4 }, { 4044, 10, -4 }, { -43202, 10, -4 }, { 14562, 10, -4 }, { 285, 10, -4 }, { -50864, 10, -4 }, { 1269, 10, -3 }, { -56745, 10, -4 }, { -60582, 10, -4 }, { 27447, 10, -4 }, { 52208, 10, -4 }, { 58917, 10, -4 }, { 60153, 10, -4 }, { 67409, 10, -4 }, { 5946, 10, -4 }, { -1068, 10, -4 }, { 19414, 10, -4 }, { 17863, 10, -4 }, { -18728, 10, -4 }, { -6519, 10, -4 }, { 20116, 10, -4 }, { 13462, 10, -4 }, { -7303, 10, -4 }, { -1302, 10, -4 }, { -23519, 10, -4 }, { -8027, 10, -4 }, { -25159, 10, -4 }, { -14107, 10, -4 }, { 5545, 10, -4 }, { -4107, 10, -3 }, { -1021, 10, -4 }, { -54072, 10, -4 }, { 2045, 10, -3 }, { -64257, 10, -4 }, { -7109, 10, -3 }, { 3775, 10, -3 }, { 51972, 10, -4 }, { 57834, 10, -4 }, { 68894, 10, -4 }, { 53224, 10, -4 }, { 65612, 10, -4 }, { 50229, 10, -4 }, { 77537, 10, -4 }, { 68189, 10, -4 }, { 62038, 10, -4 } }, y { { -24737, 10, -4 }, { -8303, 10, -4 }, { 31275, 10, -4 }, { -755, 10, -4 }, { -19873, 10, -4 }, { 16845, 10, -4 }, { 35122, 10, -4 }, { 38059, 10, -4 }, { 49963, 10, -4 }, { 51887, 10, -4 }, { 1261, 10, -3 }, { 12173, 10, -4 }, { -976, 10, -3 }, { -3856, 10, -4 }, { -21143, 10, -4 }, { -14654, 10, -4 }, { -7987, 10, -4 }, { 3422, 10, -4 }, { -16928, 10, -4 }, { -30081, 10, -4 }, { -17731, 10, -4 }, { -27968, 10, -4 }, { 29, 10, -3 }, { -10276, 10, -4 }, { -14709, 10, -4 }, { -18297, 10, -4 }, { -5676, 10, -4 }, { -566, 10, -3 }, { 6747, 10, -4 }, { 14137, 10, -4 }, { 13244, 10, -4 }, { 33374, 10, -4 }, { 29794, 10, -4 }, { 3874, 10, -3 }, { 33189, 10, -4 }, { 53062, 10, -4 }, { 55995, 10, -4 }, { 58887, 10, -4 }, { 55971, 10, -4 }, { 19824, 10, -4 }, { 5813, 10, -4 }, { 8593, 10, -4 }, { 22257, 10, -4 }, { -1643, 10, -4 }, { 11926, 10, -4 }, { -38846, 10, -4 }, { -25993, 10, -4 }, { -35353, 10, -4 }, { 6168, 10, -4 }, { -1273, 10, -3 }, { -24496, 10, -4 }, { -18006, 10, -4 }, { -27196, 10, -4 }, { -485, 10, -3 }, { 3145, 10, -4 }, { -14575, 10, -4 }, { -602, 10, -3 }, { 7285, 10, -4 }, { 6566, 10, -4 }, { 15842, 10, -4 } }, z { { 163, 10, -2 }, { -20909, 10, -4 }, { -1669, 10, -4 }, { -2434, 10, -4 }, { -3783, 10, -4 }, { -1401, 10, -4 }, { 274, 10, -4 }, { 902, 10, -3 }, { 3482, 10, -4 }, { 9262, 10, -4 }, { -7498, 10, -4 }, { -22761, 10, -4 }, { -124, 10, -4 }, { -862, 10, -4 }, { 8002, 10, -4 }, { 719, 10, -3 }, { -608, 10, -3 }, { -7505, 10, -4 }, { -3902, 10, -4 }, { 10201, 10, -4 }, { 8656, 10, -4 }, { 4276, 10, -4 }, { -6051, 10, -4 }, { 2065, 10, -4 }, { -10276, 10, -4 }, { -8728, 10, -4 }, { -3407, 10, -4 }, { 11847, 10, -4 }, { 16815, 10, -4 }, { -755, 10, -3 }, { 8869, 10, -4 }, { -865, 10, -3 }, { 8727, 10, -4 }, { 706, 10, -3 }, { 18747, 10, -4 }, { 10543, 10, -4 }, { -5606, 10, -4 }, { 3006, 10, -4 }, { 19413, 10, -4 }, { -4197, 10, -4 }, { -27036, 10, -4 }, { -27108, 10, -4 }, { -26713, 10, -4 }, { -14693, 10, -4 }, { -1389, 10, -3 }, { 16517, 10, -4 }, { 14971, 10, -4 }, { 6035, 10, -4 }, { -11247, 10, -4 }, { 3254, 10, -4 }, { 5193, 10, -4 }, { -19674, 10, -4 }, { -5715, 10, -4 }, { -7883, 10, -4 }, { -659, 10, -3 }, { 15145, 10, -4 }, { 16479, 10, -4 }, { 12696, 10, -4 }, { 2773, 10, -3 }, { 13942, 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 "00DDCF7400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1048556, 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 { 45701, 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 { "10006869 2 18122332498146542323", "10670039 82 18265914479903556396", "10930396 42 18190718982347772616", "11646440 116 18336559256306121123", "12035758 1 18409731806547647106", "12058002 1 17200273384287386935", "12166972 35 17821736022481540814", "12293681 160 18116991092555382763", "12516196 113 18412266125273642823", "12788726 201 18191307070159610691", "13402501 40 18410288138378107290", "13540713 4 17971474246735956699", "14040221 97 17897447414350929732", "14415361 192 17531790403690367244", "14725015 67 18340192017629547384", "14790565 3 17186159769729131133", "14840074 17 17704067421974900860", "150020 26 17980196714790571216", "15131766 46 16701721853148843210", "15230672 131 17616259517465487372", "15775530 1 17684669996582901803", "15927050 60 17693099973638993844", "15968369 153 18059849567776174376", "17980427 23 17774179941256659547", "18393751 57 17988350573074283482", "20600515 1 18189640296589302679", "23558518 356 17759822350406226526", "23559900 14 18410288147300474683", "24771293 8 18130788988030556056", "283562 15 18191592955856659515", "3298306 158 17979367678253370429", "373842 8 18339360872606847792", "392239 28 18409735023736263608", "469060 322 18189629249822985016", "5171179 24 18049172360302889203", "532947 4 18267588094686866357", "6004065 56 18341045324056402247", "7399639 24 17987799597178421662" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57984, 10, -2 }, { 1239, 10, -2 }, { 564, 10, -2 }, { 149, 10, -2 }, { 952, 10, -2 }, { 1024, 10, -2 }, { -27, 10, -2 }, { -726, 10, -2 }, { 206, 10, -2 }, { 172, 10, -2 }, { 218, 10, -2 }, { 61, 10, -2 }, { -13, 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 { 1218516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3278, 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 { 1, 38, 22, 29, 42, 36, 8, 19, 59, 57, 31, 41, 17, 55, 49, 47, 52, 23, 15, 11, 34, 10, 44, 32, 40, 48, 12, 7, 50, 39, 54, 21, 6, 26, 43, 58, 20, 9, 46, 35, 16, 37, 24, 14, 5, 30, 25, 51, 18, 27, 33, 2, 45, 53, 56, 3, 28, 13, 4 } } } } }, 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 -0.2", "11 0.37", "13 0.1", "14 0.1", "15 0.1", "16 0.1", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.54", "26 0.3", "3 -0.81", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { 94, 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 { "9", "1 2 acceptor", "1 29 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "5 3 7 8 9 10 rings", "6 1 4 13 14 15 16 rings", "6 13 15 17 19 20 22 rings", "6 14 16 18 21 23 24 rings" } } }, count { heavy-atom 29, 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 2 } } }