PC-Compounds ::= { { id { id cid 72669117 }, 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, 65, 66, 67, 68, 69, 70, 71 }, element { cl, o, o, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 25, 18, 19, 8, 9, 14, 12, 15, 45, 13, 18, 20, 19, 21, 52, 10, 12, 33, 13, 16, 17, 11, 34, 35, 15, 19, 36, 37, 38, 39, 40, 18, 41, 42, 43, 44, 46, 47, 48, 49, 50, 51, 25, 26, 22, 23, 53, 24, 54, 55, 27, 56, 57, 28, 29, 58, 30, 31, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 32, 69, 32, 70, 71 }, order { single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 12, below 33, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 19, below 36, parity any, type tetrahedral }, tetrahedral { center 21, above 7, top 22, bottom 23, below 53, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 37422, 10, -4 }, { 36855, 10, -4 }, { -35618, 10, -4 }, { 10837, 10, -4 }, { -16942, 10, -4 }, { 38014, 10, -4 }, { -39568, 10, -4 }, { -2984, 10, -4 }, { 16477, 10, -4 }, { -10138, 10, -4 }, { -2409, 10, -3 }, { -322, 10, -3 }, { 31979, 10, -4 }, { 19476, 10, -4 }, { -23692, 10, -4 }, { 13065, 10, -4 }, { 10903, 10, -4 }, { 32247, 10, -4 }, { -33685, 10, -4 }, { 50069, 10, -4 }, { -48998, 10, -4 }, { -63384, 10, -4 }, { -47802, 10, -4 }, { -74329, 10, -4 }, { 50866, 10, -4 }, { 61117, 10, -4 }, { -33748, 10, -4 }, { -72454, 10, -4 }, { -88115, 10, -4 }, { 62712, 10, -4 }, { 72965, 10, -4 }, { 73763, 10, -4 }, { -8652, 10, -4 }, { -10766, 10, -4 }, { -4483, 10, -4 }, { -27776, 10, -4 }, { 12, 10, -2 }, { 2018, 10, -4 }, { 34749, 10, -4 }, { 36425, 10, -4 }, { 22278, 10, -4 }, { 15158, 10, -4 }, { -18641, 10, -4 }, { -33897, 10, -4 }, { -16793, 10, -4 }, { 1724, 10, -3 }, { 2236, 10, -4 }, { 17106, 10, -4 }, { 1393, 10, -3 }, { 15156, 10, -4 }, { 67, 10, -4 }, { -37628, 10, -4 }, { -46499, 10, -4 }, { -65545, 10, -4 }, { -63976, 10, -4 }, { -54528, 10, -4 }, { -50669, 10, -4 }, { -743, 10, -2 }, { 607, 10, -2 }, { -26508, 10, -4 }, { -3358, 10, -3 }, { -30444, 10, -4 }, { -71922, 10, -4 }, { -63308, 10, -4 }, { -80801, 10, -4 }, { -89088, 10, -4 }, { -89818, 10, -4 }, { -96061, 10, -4 }, { 63499, 10, -4 }, { 81574, 10, -4 }, { 82989, 10, -4 } }, y { { 22389, 10, -4 }, { -8226, 10, -4 }, { -12608, 10, -4 }, { -8247, 10, -4 }, { -33421, 10, -4 }, { -34, 10, -2 }, { 3529, 10, -4 }, { -1303, 10, -3 }, { -562, 10, -3 }, { -8037, 10, -4 }, { -14215, 10, -4 }, { -28337, 10, -4 }, { -7236, 10, -4 }, { -16521, 10, -4 }, { -29424, 10, -4 }, { 906, 10, -3 }, { -14644, 10, -4 }, { -8742, 10, -4 }, { -7907, 10, -4 }, { 4413, 10, -4 }, { 11578, 10, -4 }, { 6595, 10, -4 }, { 26378, 10, -4 }, { 14491, 10, -4 }, { 16347, 10, -4 }, { -159, 10, -4 }, { 31925, 10, -4 }, { 14128, 10, -4 }, { 8885, 10, -4 }, { 2371, 10, -3 }, { 7204, 10, -4 }, { 19139, 10, -4 }, { -8776, 10, -4 }, { 2921, 10, -4 }, { -10641, 10, -4 }, { -12242, 10, -4 }, { -323, 10, -2 }, { -33145, 10, -4 }, { -17739, 10, -4 }, { -1364, 10, -4 }, { -26085, 10, -4 }, { -18497, 10, -4 }, { -34034, 10, -4 }, { -33429, 10, -4 }, { -43601, 10, -4 }, { 11975, 10, -4 }, { 10679, 10, -4 }, { 15949, 10, -4 }, { -25081, 10, -4 }, { -1152, 10, -3 }, { -14068, 10, -4 }, { 6209, 10, -4 }, { 10545, 10, -4 }, { 6858, 10, -4 }, { -399, 10, -3 }, { 32555, 10, -4 }, { 27723, 10, -4 }, { 24942, 10, -4 }, { -9469, 10, -4 }, { 27017, 10, -4 }, { 42629, 10, -4 }, { 30631, 10, -4 }, { 3829, 10, -4 }, { 19317, 10, -4 }, { 19094, 10, -4 }, { -1581, 10, -4 }, { 9414, 10, -4 }, { 14611, 10, -4 }, { 33031, 10, -4 }, { 3638, 10, -4 }, { 2487, 10, -3 } }, z { { 14795, 10, -4 }, { 2143, 10, -3 }, { -7573, 10, -4 }, { -912, 10, -4 }, { -84, 10, -3 }, { -1624, 10, -4 }, { 8736, 10, -4 }, { -622, 10, -4 }, { -14348, 10, -4 }, { 1201, 10, -3 }, { 13318, 10, -4 }, { -1348, 10, -4 }, { -14399, 10, -4 }, { 7422, 10, -4 }, { 11532, 10, -4 }, { -1771, 10, -3 }, { -25569, 10, -4 }, { 10033, 10, -4 }, { 3609, 10, -4 }, { -1391, 10, -4 }, { 1312, 10, -4 }, { 3632, 10, -4 }, { 5302, 10, -4 }, { -3859, 10, -4 }, { 5784, 10, -4 }, { -8573, 10, -4 }, { 3332, 10, -4 }, { -19032, 10, -4 }, { -241, 10, -4 }, { 5778, 10, -4 }, { -8579, 10, -4 }, { -1404, 10, -4 }, { -8979, 10, -4 }, { 11813, 10, -4 }, { 21036, 10, -4 }, { 23476, 10, -4 }, { -10466, 10, -4 }, { 6989, 10, -4 }, { -16024, 10, -4 }, { -22529, 10, -4 }, { 2833, 10, -4 }, { 17297, 10, -4 }, { 20115, 10, -4 }, { 11358, 10, -4 }, { -1423, 10, -4 }, { -27418, 10, -4 }, { -18217, 10, -4 }, { -10206, 10, -4 }, { -24322, 10, -4 }, { -35203, 10, -4 }, { -26876, 10, -4 }, { 18342, 10, -4 }, { -9311, 10, -4 }, { 14403, 10, -4 }, { 748, 10, -4 }, { -728, 10, -4 }, { 15806, 10, -4 }, { -586, 10, -4 }, { -14169, 10, -4 }, { 9908, 10, -4 }, { 5626, 10, -4 }, { -7024, 10, -4 }, { -22718, 10, -4 }, { -22053, 10, -4 }, { -24097, 10, -4 }, { -3324, 10, -4 }, { 10565, 10, -4 }, { -5143, 10, -4 }, { 11316, 10, -4 }, { -14158, 10, -4 }, { -1408, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454D7BD00000001" }, { 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 { 934274, 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 { 60895, 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 17967251992760926841", "10006869 2 18334847282826913488", "10763959 59 18200879582264618912", "11991303 11 16988558065056033054", "12633257 1 15647345176970633826", "12838862 33 18186791483763943813", "13150687 139 18202289078255284071", "13402501 40 18343303669105126921", "13540713 5 15866066700026049270", "13673619 4 8214145148700139623", "13911987 19 16917075476913069979", "14251764 30 7997969059339906734", "14347329 18 18343864398950249232", "14394314 77 18337959966166244257", "15082195 135 17275103929243148394", "15131766 46 14854176249062847679", "15238133 3 17313398841344486486", "15840311 113 17894914001239981310", "18335252 114 17847063285854946688", "20511986 3 17967525774776061563", "21033648 29 18340196509917360456", "21521239 73 13254799045057266374", "23559900 14 17988938742996656094", "23569914 2 17485042524016472088", "23569943 247 11165180465293182116", "25269216 80 17560505297539157095", "2838139 119 18272088335903051400", "3472631 163 18413107273011605643", "3918712 181 18338511937845302561", "439807 62 10519989274695027329", "44880168 125 8502365608458342841", "484989 97 14045444705089768751", "54039377 194 10879993570636735328", "6086070 43 17203604934894977506", "6371009 1 18259989249995964741" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62875, 10, -2 }, { 2132, 10, -2 }, { 327, 10, -2 }, { 169, 10, -2 }, { 1425, 10, -2 }, { 27, 10, -2 }, { -55, 10, -2 }, { -1875, 10, -2 }, { -279, 10, -2 }, { 154, 10, -2 }, { 72, 10, -2 }, { -53, 10, -2 }, { 32, 10, -2 }, { 135, 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 { 1287679, 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 { 3627, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 164, 15, 74, 146, 110, 161, 169, 83, 118, 165, 98, 168, 140, 48, 71, 132, 29, 131, 192, 186, 88, 122, 95, 194, 183, 149, 116, 182, 21, 156, 66, 24, 53, 115, 138, 136, 37, 178, 181, 63, 153, 54, 105, 79, 75, 80, 89, 195, 159, 179, 139, 60, 84, 177, 152, 150, 111, 59, 107, 143, 144, 184, 163, 102, 160, 14, 127, 33, 62, 174, 193, 46, 50, 108, 22, 142, 76, 40, 173, 157, 61, 117, 28, 25, 166, 97, 85, 109, 123, 191, 113, 185, 120, 137, 141, 154, 100, 114, 43, 20, 9, 128, 171, 99, 125, 170, 81, 65, 112, 52, 68, 78, 92, 49, 162, 106, 35, 67, 64, 8, 103, 38, 135, 56, 90, 148, 69, 77, 96, 11, 41, 121, 23, 51, 145, 190, 73, 94, 176, 175, 26, 124, 91, 17, 4, 45, 86, 72, 133, 70, 101, 32, 36, 104, 30, 5, 188, 147, 42, 44, 180, 187, 47, 134, 151, 19, 31, 172, 7, 57, 158, 55, 129, 126, 58, 6, 93, 82, 155, 2, 34, 119, 189, 18, 130, 27, 10, 13, 12, 167, 16, 39, 87, 3 } } } } }, 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 { "29", "1 -0.18", "11 0.06", "12 0.27", "13 0.3", "14 0.33", "15 0.27", "18 0.57", "19 0.57", "2 -0.57", "20 0.12", "21 0.3", "25 0.18", "26 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.81", "45 0.36", "5 -0.9", "52 0.37", "59 0.15", "6 -0.48", "69 0.15", "7 -0.73", "70 0.15", "71 0.15", "8 0.27", "9 0.27" } }, { 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 { 102, 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 { "12", "1 2 acceptor", "1 27 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 5 donor", "1 7 donor", "3 24 28 29 hydrophobe", "3 9 16 17 hydrophobe", "6 20 25 26 30 31 32 rings", "6 4 6 9 13 14 18 rings", "6 5 8 10 11 12 15 rings" } } }, count { heavy-atom 32, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }