PC-Compounds ::= { { id { id cid 50938263 }, 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, 61, 62 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 15, 16, 14, 17, 19, 10, 13, 14, 8, 9, 19, 11, 14, 17, 15, 36, 37, 16, 38, 39, 12, 22, 18, 40, 41, 17, 25, 21, 42, 43, 44, 45, 46, 47, 23, 24, 20, 26, 27, 30, 31, 28, 48, 26, 49, 27, 50, 29, 51, 52, 53, 29, 54, 55, 33, 56, 34, 57, 33, 34, 35, 58, 59, 60, 61, 62 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 55792, 10, -4 }, { -10241, 10, -4 }, { -22208, 10, -4 }, { 5496, 10, -3 }, { -27645, 10, -4 }, { 48399, 10, -4 }, { -1576, 10, -3 }, { 61295, 10, -4 }, { 38149, 10, -4 }, { -3597, 10, -3 }, { -4958, 10, -4 }, { -34128, 10, -4 }, { -29867, 10, -4 }, { -17382, 10, -4 }, { 6588, 10, -3 }, { 43723, 10, -4 }, { -23593, 10, -4 }, { 846, 10, -3 }, { 46524, 10, -4 }, { 33396, 10, -4 }, { -24329, 10, -4 }, { -46171, 10, -4 }, { 18429, 10, -4 }, { 1096, 10, -3 }, { -42226, 10, -4 }, { 30896, 10, -4 }, { 23428, 10, -4 }, { -54241, 10, -4 }, { -5227, 10, -3 }, { -3279, 10, -3 }, { -10723, 10, -4 }, { -14035, 10, -4 }, { -27642, 10, -4 }, { -5576, 10, -4 }, { -8536, 10, -4 }, { 59757, 10, -4 }, { 68845, 10, -4 }, { 291, 10, -2 }, { 35506, 10, -4 }, { -5206, 10, -4 }, { -6516, 10, -4 }, { -40524, 10, -4 }, { -24926, 10, -4 }, { 74967, 10, -4 }, { 68118, 10, -4 }, { 4572, 10, -3 }, { 36502, 10, -4 }, { -48651, 10, -4 }, { 16632, 10, -4 }, { 3371, 10, -4 }, { -40855, 10, -4 }, { 38592, 10, -4 }, { 25276, 10, -4 }, { -62136, 10, -4 }, { -58547, 10, -4 }, { -43366, 10, -4 }, { -3946, 10, -4 }, { -34325, 10, -4 }, { 5044, 10, -4 }, { -14103, 10, -4 }, { 1921, 10, -4 }, { -9112, 10, -4 } }, y { { -27965, 10, -4 }, { 7926, 10, -4 }, { 37109, 10, -4 }, { 21097, 10, -4 }, { 2058, 10, -4 }, { -1291, 10, -4 }, { 22524, 10, -4 }, { -6509, 10, -4 }, { -11561, 10, -4 }, { 5162, 10, -4 }, { 31478, 10, -4 }, { 17114, 10, -4 }, { -10494, 10, -4 }, { 10619, 10, -4 }, { -17853, 10, -4 }, { -22782, 10, -4 }, { 26518, 10, -4 }, { 26531, 10, -4 }, { 12491, 10, -4 }, { 1734, 10, -3 }, { -22289, 10, -4 }, { -3501, 10, -4 }, { 23773, 10, -4 }, { 24695, 10, -4 }, { 20379, 10, -4 }, { 19177, 10, -4 }, { 201, 10, -2 }, { -27, 10, -3 }, { 11671, 10, -4 }, { -32675, 10, -4 }, { -22875, 10, -4 }, { -44233, 10, -4 }, { -43646, 10, -4 }, { -33847, 10, -4 }, { -5597, 10, -3 }, { -10202, 10, -4 }, { 1402, 10, -4 }, { -7463, 10, -4 }, { -15444, 10, -4 }, { 32341, 10, -4 }, { 416, 10, -2 }, { -11557, 10, -4 }, { -10155, 10, -4 }, { -22439, 10, -4 }, { -14261, 10, -4 }, { -19301, 10, -4 }, { -30983, 10, -4 }, { -12711, 10, -4 }, { 25149, 10, -4 }, { 26858, 10, -4 }, { 29669, 10, -4 }, { 17046, 10, -4 }, { 18713, 10, -4 }, { -7056, 10, -4 }, { 14213, 10, -4 }, { -32552, 10, -4 }, { -14937, 10, -4 }, { -51696, 10, -4 }, { -34184, 10, -4 }, { -65095, 10, -4 }, { -57799, 10, -4 }, { -54229, 10, -4 } }, z { { -1617, 10, -4 }, { 249, 10, -2 }, { -9246, 10, -4 }, { -8167, 10, -4 }, { 10818, 10, -4 }, { -687, 10, -3 }, { 7754, 10, -4 }, { -11366, 10, -4 }, { -4644, 10, -4 }, { -335, 10, -4 }, { 11821, 10, -4 }, { -73, 10, -2 }, { 17996, 10, -4 }, { 15176, 10, -4 }, { -232, 10, -3 }, { 4033, 10, -4 }, { -3167, 10, -4 }, { 7251, 10, -4 }, { -57, 10, -2 }, { -123, 10, -3 }, { 10536, 10, -4 }, { -4658, 10, -4 }, { 16611, 10, -4 }, { -6348, 10, -4 }, { -18292, 10, -4 }, { 12371, 10, -4 }, { -10588, 10, -4 }, { -15599, 10, -4 }, { -22416, 10, -4 }, { 6644, 10, -4 }, { 7522, 10, -4 }, { -3275, 10, -4 }, { -26, 10, -3 }, { 618, 10, -4 }, { -10653, 10, -4 }, { -21574, 10, -4 }, { -11715, 10, -4 }, { -116, 10, -4 }, { -14551, 10, -4 }, { 22757, 10, -4 }, { 7913, 10, -4 }, { 20358, 10, -4 }, { 27788, 10, -4 }, { -6342, 10, -4 }, { 7795, 10, -4 }, { 14238, 10, -4 }, { 4649, 10, -4 }, { 414, 10, -4 }, { 27239, 10, -4 }, { -13806, 10, -4 }, { -23765, 10, -4 }, { 19744, 10, -4 }, { -21209, 10, -4 }, { -18701, 10, -4 }, { -30904, 10, -4 }, { 9123, 10, -4 }, { 10523, 10, -4 }, { -3203, 10, -4 }, { -1672, 10, -4 }, { -8261, 10, -4 }, { -7951, 10, -4 }, { -21443, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0309419700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1018018, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 457, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10462674 296 17403739342647651254", "10483366 6 18337664218901308941", "10928967 22 17835830824930565098", "11093857 51 18049975854141747971", "11513181 2 17769380418203935286", "12355185 1 18058993039068585431", "12422481 6 17975155428729595619", "12977781 61 17912341410727287376", "14040222 220 18336845159499538422", "14910302 57 18408597084915283904", "15001296 14 18335139821671118418", "15448158 6 17910685585002638611", "17627616 140 17905049149106798446", "17809404 112 18056185015304706024", "19958102 18 18335132068606790020", "20764821 26 18338806705175517006", "20775438 99 17552598815990945383", "20775530 9 17982742062343424554", "21344244 181 18340752850200806837", "23559900 14 18337950194360921040", "23572383 38 18341887528678008448", "3027735 51 18196933258390063441", "32027 91 18342739628841455040", "325973 47 18123477072824863270", "3383291 50 18341043047396914971", "354706 109 18123727808941572296", "3729539 64 18411695466122677547", "4394409 98 18119512267932782730", "463206 1 18341614853567138705", "5085150 59 18193260911133486874", "508706 21 18261667203038596399", "59444896 2 17127617463383644305", "66674814 147 18337945671743702900" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68186, 10, -2 }, { 1291, 10, -2 }, { 646, 10, -2 }, { 173, 10, -2 }, { 1619, 10, -2 }, { 775, 10, -2 }, { -22, 10, -2 }, { 212, 10, -2 }, { 621, 10, -2 }, { -258, 10, -2 }, { 61, 10, -2 }, { -152, 10, -2 }, { -83, 10, -2 }, { 169, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 149262, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 62, 69, 24, 63, 89, 13, 56, 74, 87, 93, 32, 33, 84, 36, 72, 94, 38, 51, 49, 83, 99, 54, 80, 44, 98, 4, 95, 48, 18, 11, 61, 78, 64, 50, 55, 52, 82, 81, 76, 66, 12, 37, 21, 60, 26, 28, 91, 92, 86, 19, 29, 59, 88, 85, 96, 58, 30, 27, 68, 39, 42, 25, 75, 22, 79, 47, 67, 8, 97, 23, 41, 45, 7, 31, 34, 90, 40, 65, 77, 5, 6, 15, 2, 73, 46, 35, 16, 70, 14, 9, 17, 10, 53, 20, 3, 57, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "47", "1 -0.56", "10 0.12", "11 0.44", "12 0.09", "13 0.44", "14 0.69", "15 0.28", "16 0.28", "17 0.54", "18 -0.14", "19 0.54", "2 -0.57", "20 0.09", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 0.14", "4 -0.57", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.66", "7 -0.42", "8 0.3", "9 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 1 6 8 9 15 16 rings", "6 10 12 22 25 28 29 rings", "6 18 20 23 24 26 27 rings", "6 21 30 31 32 33 34 rings", "6 5 7 10 12 14 17 rings" } } }, count { heavy-atom 35, 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 1 } } }