PC-Compounds ::= { { id { id cid 70638911 }, 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, 63, 64 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 19, 20, 26, 29, 27, 30, 28, 31, 13, 14, 16, 9, 10, 19, 17, 18, 20, 11, 32, 33, 12, 34, 35, 15, 36, 37, 15, 38, 39, 17, 40, 41, 18, 42, 43, 44, 45, 19, 46, 47, 48, 49, 50, 51, 21, 22, 52, 23, 53, 24, 25, 27, 54, 26, 55, 28, 28, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 21, ltop 20, lbottom 52, right 22, rtop 23, rbottom 53, parity any, type planar } }, 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, 63, 64 }, conformers { { x { { 44883, 10, -4 }, { -5752, 10, -4 }, { -71286, 10, -4 }, { -49395, 10, -4 }, { -71877, 10, -4 }, { 33548, 10, -4 }, { 61647, 10, -4 }, { 8772, 10, -4 }, { 68971, 10, -4 }, { 67532, 10, -4 }, { 83529, 10, -4 }, { 82077, 10, -4 }, { 21484, 10, -4 }, { 29927, 10, -4 }, { 90198, 10, -4 }, { 42899, 10, -4 }, { 11723, 10, -4 }, { 20564, 10, -4 }, { 49829, 10, -4 }, { -3737, 10, -4 }, { -15427, 10, -4 }, { -25253, 10, -4 }, { -37461, 10, -4 }, { -37718, 10, -4 }, { -48762, 10, -4 }, { -6032, 10, -3 }, { -49275, 10, -4 }, { -60577, 10, -4 }, { -70185, 10, -4 }, { -37427, 10, -4 }, { -73132, 10, -4 }, { 68381, 10, -4 }, { 64264, 10, -4 }, { 6202, 10, -3 }, { 67087, 10, -4 }, { 89036, 10, -4 }, { 83952, 10, -4 }, { 82424, 10, -4 }, { 86571, 10, -4 }, { 16399, 10, -4 }, { 23897, 10, -4 }, { 38921, 10, -4 }, { 25117, 10, -4 }, { 10034, 10, -3 }, { 9113, 10, -3 }, { 37669, 10, -4 }, { 50067, 10, -4 }, { 2579, 10, -4 }, { 16047, 10, -4 }, { 25693, 10, -4 }, { 17616, 10, -4 }, { -1533, 10, -3 }, { -24527, 10, -4 }, { -2872, 10, -3 }, { -48024, 10, -4 }, { -79808, 10, -4 }, { -68531, 10, -4 }, { -62632, 10, -4 }, { -39345, 10, -4 }, { -29121, 10, -4 }, { -34946, 10, -4 }, { -82625, 10, -4 }, { -73188, 10, -4 }, { -64991, 10, -4 } }, y { { 20711, 10, -4 }, { -33923, 10, -4 }, { -8144, 10, -4 }, { 2641, 10, -3 }, { 16893, 10, -4 }, { -655, 10, -3 }, { 8228, 10, -4 }, { -16082, 10, -4 }, { 20032, 10, -4 }, { -4619, 10, -4 }, { 1956, 10, -3 }, { -5564, 10, -4 }, { 1808, 10, -4 }, { -20751, 10, -4 }, { 6456, 10, -4 }, { -2849, 10, -4 }, { -17, 10, -2 }, { -24728, 10, -4 }, { 979, 10, -3 }, { -21846, 10, -4 }, { -12845, 10, -4 }, { -14502, 10, -4 }, { -6277, 10, -4 }, { 633, 10, -3 }, { -11101, 10, -4 }, { -3318, 10, -4 }, { 14115, 10, -4 }, { 9289, 10, -4 }, { -21121, 10, -4 }, { 30587, 10, -4 }, { 25711, 10, -4 }, { 20158, 10, -4 }, { 29221, 10, -4 }, { -13326, 10, -4 }, { -4964, 10, -4 }, { 28044, 10, -4 }, { 205, 10, -2 }, { -6014, 10, -4 }, { -14813, 10, -4 }, { 563, 10, -4 }, { 12428, 10, -4 }, { -26994, 10, -4 }, { -22821, 10, -4 }, { 5975, 10, -4 }, { 6123, 10, -4 }, { -81, 10, -3 }, { -1068, 10, -3 }, { 4172, 10, -4 }, { 874, 10, -4 }, { -23857, 10, -4 }, { -35209, 10, -4 }, { -5286, 10, -4 }, { -22451, 10, -4 }, { 9931, 10, -4 }, { -20975, 10, -4 }, { -23349, 10, -4 }, { -28832, 10, -4 }, { -21367, 10, -4 }, { 40543, 10, -4 }, { 31658, 10, -4 }, { 24082, 10, -4 }, { 31059, 10, -4 }, { 20083, 10, -4 }, { 33027, 10, -4 } }, z { { -12166, 10, -4 }, { 11383, 10, -4 }, { -12696, 10, -4 }, { 12209, 10, -4 }, { -877, 10, -4 }, { -3067, 10, -4 }, { -2019, 10, -4 }, { 7913, 10, -4 }, { 2615, 10, -4 }, { 1971, 10, -4 }, { -1947, 10, -4 }, { -2592, 10, -4 }, { -3668, 10, -4 }, { -4102, 10, -4 }, { 2203, 10, -4 }, { -13684, 10, -4 }, { 7593, 10, -4 }, { 7286, 10, -4 }, { -9257, 10, -4 }, { 9993, 10, -4 }, { 10657, 10, -4 }, { 1712, 10, -4 }, { 1026, 10, -4 }, { 6987, 10, -4 }, { -5575, 10, -4 }, { -6216, 10, -4 }, { 6346, 10, -4 }, { -254, 10, -4 }, { -18515, 10, -4 }, { 1875, 10, -3 }, { -1201, 10, -3 }, { 13564, 10, -4 }, { -1018, 10, -4 }, { -1514, 10, -4 }, { 12932, 10, -4 }, { 226, 10, -3 }, { -1287, 10, -3 }, { -13548, 10, -4 }, { 1187, 10, -4 }, { -13325, 10, -4 }, { -2586, 10, -4 }, { -348, 10, -3 }, { -13754, 10, -4 }, { -1913, 10, -4 }, { 13127, 10, -4 }, { -2313, 10, -3 }, { -1624, 10, -3 }, { 6421, 10, -4 }, { 1734, 10, -3 }, { 16947, 10, -4 }, { 6118, 10, -4 }, { 18405, 10, -4 }, { -5683, 10, -4 }, { 11808, 10, -4 }, { -10018, 10, -4 }, { -23242, 10, -4 }, { -10913, 10, -4 }, { -26444, 10, -4 }, { 2289, 10, -3 }, { 11689, 10, -4 }, { 27207, 10, -4 }, { -1109, 10, -3 }, { -21398, 10, -4 }, { -1207, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435DD3F0000000C" }, { 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 { 1048847, 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 { 45683, 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 { "10319926 262 12468637201584487779", "10595046 47 18343019961225229559", "10670039 82 18412823586364257681", "11475781 23 18341906186290301150", "12082328 90 17847062172893609823", "13248334 5 18046061558519892610", "13673619 4 11672068536442313474", "13914758 101 18342181055807841754", "14394314 77 18335986372663679685", "14556957 393 15410349848356173800", "15183329 4 18259703406910244042", "15289351 153 18412543185762139970", "15301273 46 12901536928178064538", "15461852 350 18060138777587630190", "1577012 14 18335415743054908491", "18608769 82 18264497342169676507", "19246450 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doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59368, 10, -2 }, { 2806, 10, -2 }, { 322, 10, -2 }, { 133, 10, -2 }, { 2338, 10, -2 }, { 37, 10, -2 }, { -6, 10, -2 }, { 1511, 10, -2 }, { -828, 10, -2 }, { -303, 10, -2 }, { 82, 10, -2 }, { -164, 10, -2 }, { 8, 10, -2 }, { -2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1230132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3392, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 12, 39, 33, 34, 20, 72, 44, 86, 88, 56, 80, 7, 111, 106, 100, 81, 75, 49, 41, 110, 30, 31, 82, 69, 113, 89, 97, 14, 53, 54, 85, 87, 77, 93, 107, 28, 104, 109, 91, 99, 90, 61, 5, 47, 112, 74, 84, 8, 60, 51, 70, 96, 102, 65, 10, 94, 63, 19, 101, 3, 9, 37, 67, 6, 73, 76, 18, 68, 15, 64, 24, 32, 2, 108, 55, 114, 45, 25, 59, 4, 66, 79, 38, 57, 98, 21, 105, 29, 23, 48, 16, 78, 1, 83, 58, 62, 92, 95, 17, 43, 36, 46, 27, 11, 103, 13, 71, 42, 50, 52, 35, 22, 26, 40 } } } } }, 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 { "32", "1 -0.57", "10 0.3", "13 0.27", "14 0.27", "16 0.33", "17 0.3", "18 0.3", "19 0.57", "2 -0.57", "20 0.62", "21 -0.14", "22 -0.18", "23 0.03", "24 -0.15", "25 -0.15", "26 0.08", "27 0.08", "28 0.08", "29 0.28", "3 -0.36", "30 0.28", "31 0.28", "4 -0.36", "5 -0.36", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.81", "7 -0.66", "8 -0.66", "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 { 114, 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", "1 5 acceptor", "1 6 cation", "6 23 24 25 26 27 28 rings", "6 6 8 13 14 17 18 rings", "6 7 9 10 11 12 15 rings" } } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }