PC-Compounds ::= { { id { id cid 5291 }, 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 }, element { o, n, n, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37 }, aid2 { 21, 9, 10, 13, 11, 12, 14, 21, 22, 55, 23, 29, 59, 29, 30, 29, 33, 35, 37, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 46, 47, 48, 49, 50, 16, 17, 18, 51, 19, 52, 20, 53, 20, 54, 21, 24, 26, 24, 25, 56, 27, 28, 27, 57, 58, 60, 61, 62, 31, 32, 34, 35, 33, 63, 64, 36, 65, 66, 37, 67, 68 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, double, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -8276, 10, -4 }, { 64576, 10, -4 }, { 85148, 10, -4 }, { -1066, 10, -4 }, { -49447, 10, -4 }, { -43746, 10, -4 }, { -66079, 10, -4 }, { -28521, 10, -4 }, { 61553, 10, -4 }, { 78492, 10, -4 }, { 71228, 10, -4 }, { 88175, 10, -4 }, { 55353, 10, -4 }, { 94364, 10, -4 }, { 41042, 10, -4 }, { 37827, 10, -4 }, { 31263, 10, -4 }, { 24565, 10, -4 }, { 18002, 10, -4 }, { 14653, 10, -4 }, { 83, 10, -3 }, { -13242, 10, -4 }, { -37215, 10, -4 }, { -25228, 10, -4 }, { -37034, 10, -4 }, { -12879, 10, -4 }, { -24866, 10, -4 }, { -49723, 10, -4 }, { -53266, 10, -4 }, { -47751, 10, -4 }, { -3756, 10, -3 }, { -60569, 10, -4 }, { -69398, 10, -4 }, { -27243, 10, -4 }, { -37742, 10, -4 }, { -17569, 10, -4 }, { -18648, 10, -4 }, { 62161, 10, -4 }, { 51467, 10, -4 }, { 80827, 10, -4 }, { 8009, 10, -3 }, { 68911, 10, -4 }, { 69627, 10, -4 }, { 87669, 10, -4 }, { 98378, 10, -4 }, { 56549, 10, -4 }, { 57622, 10, -4 }, { 104708, 10, -4 }, { 93641, 10, -4 }, { 92357, 10, -4 }, { 45361, 10, -4 }, { 33744, 10, -4 }, { 2239, 10, -3 }, { 10439, 10, -4 }, { 7149, 10, -4 }, { -25694, 10, -4 }, { -3457, 10, -4 }, { -24543, 10, -4 }, { -57332, 10, -4 }, { -56194, 10, -4 }, { -47836, 10, -4 }, { -5505, 10, -3 }, { -6394, 10, -3 }, { -79712, 10, -4 }, { -26516, 10, -4 }, { -45283, 10, -4 }, { -9444, 10, -4 }, { -11356, 10, -4 } }, y { { 2486, 10, -4 }, { 2661, 10, -4 }, { -1616, 10, -4 }, { -18326, 10, -4 }, { -18876, 10, -4 }, { 3576, 10, -4 }, { -2578, 10, -4 }, { 48337, 10, -4 }, { 324, 10, -3 }, { 6633, 10, -4 }, { -5578, 10, -4 }, { -2175, 10, -4 }, { 1108, 10, -3 }, { -10051, 10, -4 }, { 6761, 10, -4 }, { -672, 10, -3 }, { 16331, 10, -4 }, { -10715, 10, -4 }, { 12338, 10, -4 }, { -1185, 10, -4 }, { -5355, 10, -4 }, { -25126, 10, -4 }, { -25414, 10, -4 }, { -1871, 10, -3 }, { -3843, 10, -3 }, { -3804, 10, -3 }, { -44744, 10, -4 }, { -45838, 10, -4 }, { -5337, 10, -4 }, { 16458, 10, -4 }, { 25992, 10, -4 }, { 20547, 10, -4 }, { 10495, 10, -4 }, { 2249, 10, -3 }, { 38929, 10, -4 }, { 31894, 10, -4 }, { 44564, 10, -4 }, { 13575, 10, -4 }, { -373, 10, -4 }, { 5537, 10, -4 }, { 17178, 10, -4 }, { -4479, 10, -4 }, { -16124, 10, -4 }, { -12503, 10, -4 }, { 1434, 10, -4 }, { 21619, 10, -4 }, { 10411, 10, -4 }, { -677, 10, -3 }, { -20606, 10, -4 }, { -9248, 10, -4 }, { -14277, 10, -4 }, { 26892, 10, -4 }, { -21304, 10, -4 }, { 19918, 10, -4 }, { -23706, 10, -4 }, { -8966, 10, -4 }, { -4305, 10, -3 }, { -54884, 10, -4 }, { -25044, 10, -4 }, { -40112, 10, -4 }, { -55486, 10, -4 }, { -4785, 10, -3 }, { 30829, 10, -4 }, { 1273, 10, -3 }, { 12546, 10, -4 }, { 42446, 10, -4 }, { 29389, 10, -4 }, { 5226, 10, -3 } }, z { { -10418, 10, -4 }, { -6555, 10, -4 }, { 13305, 10, -4 }, { -2329, 10, -4 }, { -2704, 10, -4 }, { 1045, 10, -4 }, { -5599, 10, -4 }, { 2988, 10, -4 }, { 7799, 10, -4 }, { -9021, 10, -4 }, { 15768, 10, -4 }, { -1048, 10, -4 }, { -14148, 10, -4 }, { 20887, 10, -4 }, { -12347, 10, -4 }, { -13051, 10, -4 }, { -10017, 10, -4 }, { -11393, 10, -4 }, { -8357, 10, -4 }, { -9046, 10, -4 }, { -7298, 10, -4 }, { 151, 10, -4 }, { -31, 10, -4 }, { -2463, 10, -4 }, { 4979, 10, -4 }, { 5124, 10, -4 }, { 7558, 10, -4 }, { 7689, 10, -4 }, { -2407, 10, -4 }, { 123, 10, -3 }, { 4912, 10, -4 }, { -1837, 10, -4 }, { -5211, 10, -4 }, { 13556, 10, -4 }, { -52, 10, -4 }, { 16923, 10, -4 }, { 11418, 10, -4 }, { 11487, 10, -4 }, { 1006, 10, -3 }, { -19681, 10, -4 }, { -6393, 10, -4 }, { 26432, 10, -4 }, { 13143, 10, -4 }, { -4758, 10, -4 }, { -2827, 10, -4 }, { -11291, 10, -4 }, { -24869, 10, -4 }, { 19372, 10, -4 }, { 18025, 10, -4 }, { 31628, 10, -4 }, { -15094, 10, -4 }, { -9456, 10, -4 }, { -12426, 10, -4 }, { -6479, 10, -4 }, { 288, 10, -4 }, { -6987, 10, -4 }, { 7161, 10, -4 }, { 11455, 10, -4 }, { -4357, 10, -4 }, { 14417, 10, -4 }, { 12524, 10, -4 }, { -1664, 10, -4 }, { -1521, 10, -4 }, { -7724, 10, -4 }, { 17888, 10, -4 }, { -7026, 10, -4 }, { 23645, 10, -4 }, { 13726, 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 "000014AB00000001" }, { 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 { 1272169, 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 { 65975, 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 { "100830 39 18410860958077041852", "10951579 204 18197238974742643908", "11007060 377 18269849622327105530", "11136131 41 18044936770771598434", "11621639 254 13254505501323013082", "12104220 1 18410571777702331213", "12107183 9 18186798084917518398", "12128747 34 18130230354994079454", "12144603 126 17894916257231727846", "12202916 173 18131347506142367149", "13947947 74 18272087151057125825", "15021287 119 16732703852714263934", "15328829 1 17967526866235903152", "15351339 4 18338230471684522579", "15400415 2 17762632689221619973", "15419008 47 17703511077306660712", "15776043 110 17967251962395703306", "15890870 6 18335419046485918677", "16112460 7 18114460063985995098", "19611394 137 18201999945758235216", "21133410 221 17845067714652049024", "21639891 77 18130510820416437024", "21792964 463 17608105478808388188", "21859007 373 18202281416502593174", "23522609 53 17605017917245182908", "23569943 247 16661465382439943786", "3504750 166 18339919432792631702", "42626532 9 17974577093311653163", "5047190 69 18343860034915745032", "5085150 59 18342738516023217790", "6201320 215 18059005086968776344", "6371009 1 18409733936799028949", "9981440 41 18191600661755950473" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72071, 10, -2 }, { 2361, 10, -2 }, { 587, 10, -2 }, { 143, 10, -2 }, { 5518, 10, -2 }, { 71, 10, -2 }, { -37, 10, -2 }, { 19, 10, -2 }, { -512, 10, -2 }, { -1421, 10, -2 }, { -253, 10, -2 }, { 261, 10, -2 }, { -31, 10, -2 }, { -128, 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 { 1568426, 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 { 3901, 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, 86, 183, 155, 18, 49, 271, 197, 51, 136, 137, 264, 53, 161, 199, 59, 223, 60, 118, 279, 56, 163, 275, 127, 135, 154, 220, 196, 244, 114, 219, 200, 150, 221, 277, 145, 88, 139, 280, 283, 140, 75, 232, 43, 186, 249, 78, 133, 207, 238, 250, 132, 201, 243, 191, 102, 71, 260, 176, 187, 97, 164, 205, 255, 92, 110, 209, 106, 178, 3, 162, 265, 134, 213, 151, 72, 57, 228, 65, 23, 192, 251, 174, 138, 41, 204, 120, 242, 93, 100, 47, 165, 107, 158, 144, 214, 274, 46, 156, 113, 119, 37, 143, 245, 273, 50, 177, 281, 87, 45, 227, 152, 123, 224, 35, 171, 278, 32, 95, 44, 58, 235, 188, 80, 89, 52, 141, 157, 248, 284, 175, 40, 190, 246, 193, 166, 236, 74, 230, 101, 179, 215, 268, 14, 83, 131, 104, 239, 167, 267, 19, 234, 85, 254, 5, 229, 206, 36, 269, 153, 160, 194, 129, 108, 79, 68, 226, 67, 173, 122, 266, 55, 17, 180, 142, 61, 54, 112, 257, 76, 94, 225, 64, 272, 211, 185, 217, 121, 149, 195, 20, 169, 98, 147, 261, 105, 262, 259, 48, 212, 22, 27, 263, 222, 208, 128, 148, 117, 168, 33, 170, 15, 130, 25, 62, 90, 84, 256, 21, 4, 276, 241, 126, 270, 38, 282, 26, 124, 202, 252, 2, 109, 198, 111, 172, 77, 115, 28, 10, 181, 182, 203, 6, 231, 237, 31, 184, 69, 146, 13, 81, 247, 159, 82, 91, 210, 258, 7, 189, 29, 253, 70, 66, 218, 42, 103, 30, 11, 233, 73, 96, 63, 39, 240, 34, 16, 99, 9, 216, 12, 125, 116, 8, 24 } } } } }, 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 { "51", "1 -0.57", "10 0.27", "11 0.27", "12 0.27", "13 0.41", "14 0.27", "15 -0.14", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 0.09", "21 0.54", "22 0.12", "23 0.1", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.14", "29 0.72", "3 -0.81", "30 0.31", "32 -0.15", "33 0.16", "34 -0.15", "35 0.16", "36 -0.15", "37 0.16", "4 -0.55", "5 -0.6", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.37", "56 0.15", "57 0.15", "58 0.15", "59 0.4", "6 -0.62", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.62", "8 -0.62", "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 { 92, 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 { "13", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 8 acceptor", "4 5 6 7 29 cation", "6 15 16 17 18 19 20 rings", "6 2 3 9 10 11 12 rings", "6 22 23 24 25 26 27 rings", "6 6 7 29 30 32 33 rings", "6 8 31 34 35 36 37 rings" } } }, count { heavy-atom 37, 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 6 } } }