PC-Compounds ::= { { id { id cid 3241379 }, 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 }, element { s, s, s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 8, 16, 16, 18, 21, 23, 15, 20, 15, 13, 14, 21, 24, 11, 12, 15, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 17, 19, 38, 19, 21, 39, 22, 40, 41, 42, 43, 44, 24, 25, 26, 27, 45, 28, 46, 28, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -20808, 10, -4 }, { 5219, 10, -4 }, { 39193, 10, -4 }, { -38133, 10, -4 }, { -25774, 10, -4 }, { -16624, 10, -4 }, { -33248, 10, -4 }, { -32134, 10, -4 }, { 32269, 10, -4 }, { -47179, 10, -4 }, { -48523, 10, -4 }, { -41599, 10, -4 }, { -35993, 10, -4 }, { -29156, 10, -4 }, { -38703, 10, -4 }, { -5966, 10, -4 }, { -1945, 10, -4 }, { 15946, 10, -4 }, { 10898, 10, -4 }, { -30319, 10, -4 }, { 28401, 10, -4 }, { -30684, 10, -4 }, { 50248, 10, -4 }, { 44789, 10, -4 }, { 62845, 10, -4 }, { 52221, 10, -4 }, { 69992, 10, -4 }, { 64767, 10, -4 }, { -57168, 10, -4 }, { -56893, 10, -4 }, { -51107, 10, -4 }, { -39366, 10, -4 }, { -49371, 10, -4 }, { -38218, 10, -4 }, { -27715, 10, -4 }, { -20855, 10, -4 }, { -26358, 10, -4 }, { -7744, 10, -4 }, { 15891, 10, -4 }, { -34461, 10, -4 }, { -19978, 10, -4 }, { -26742, 10, -4 }, { -40984, 10, -4 }, { -24791, 10, -4 }, { 66987, 10, -4 }, { 48234, 10, -4 }, { 79762, 10, -4 }, { 7047, 10, -3 } }, y { { 27846, 10, -4 }, { 14563, 10, -4 }, { 5425, 10, -4 }, { -30816, 10, -4 }, { 3948, 10, -3 }, { 28444, 10, -4 }, { -17967, 10, -4 }, { 15119, 10, -4 }, { 121, 10, -3 }, { -9246, 10, -4 }, { 3335, 10, -4 }, { -6082, 10, -4 }, { 12065, 10, -4 }, { 2745, 10, -4 }, { -19604, 10, -4 }, { 23145, 10, -4 }, { 25134, 10, -4 }, { 13342, 10, -4 }, { 19407, 10, -4 }, { -41564, 10, -4 }, { 6682, 10, -4 }, { -53187, 10, -4 }, { -3241, 10, -4 }, { -4524, 10, -4 }, { -8524, 10, -4 }, { -1134, 10, -3 }, { -15222, 10, -4 }, { -16624, 10, -4 }, { -1369, 10, -3 }, { 9267, 10, -4 }, { 788, 10, -4 }, { -15159, 10, -4 }, { -752, 10, -4 }, { 2135, 10, -3 }, { 7083, 10, -4 }, { -2705, 10, -4 }, { 5274, 10, -4 }, { 30368, 10, -4 }, { 199, 10, -2 }, { -44663, 10, -4 }, { -38217, 10, -4 }, { -50184, 10, -4 }, { -56529, 10, -4 }, { -61598, 10, -4 }, { -7468, 10, -4 }, { -12493, 10, -4 }, { -19385, 10, -4 }, { -21866, 10, -4 } }, z { { -7598, 10, -4 }, { -8283, 10, -4 }, { 16879, 10, -4 }, { -1046, 10, -4 }, { -559, 10, -4 }, { -21436, 10, -4 }, { 1752, 10, -3 }, { -5714, 10, -4 }, { -7606, 10, -4 }, { -102, 10, -4 }, { 8497, 10, -4 }, { -1399, 10, -3 }, { 8357, 10, -4 }, { -13475, 10, -4 }, { 6691, 10, -4 }, { 1208, 10, -4 }, { 1401, 10, -3 }, { 5007, 10, -4 }, { 16298, 10, -4 }, { 4269, 10, -4 }, { 3675, 10, -4 }, { -5422, 10, -4 }, { 688, 10, -3 }, { -5926, 10, -4 }, { 10135, 10, -4 }, { -15808, 10, -4 }, { 173, 10, -4 }, { -12637, 10, -4 }, { -1118, 10, -4 }, { 4576, 10, -4 }, { 18845, 10, -4 }, { -19706, 10, -4 }, { -19633, 10, -4 }, { 13721, 10, -4 }, { 13504, 10, -4 }, { -8859, 10, -4 }, { -23749, 10, -4 }, { 21498, 10, -4 }, { 25894, 10, -4 }, { 13928, 10, -4 }, { 565, 10, -3 }, { -15187, 10, -4 }, { -7046, 10, -4 }, { -1667, 10, -4 }, { 20116, 10, -4 }, { -25847, 10, -4 }, { 2483, 10, -4 }, { -20257, 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 "003175A300000001" }, { 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 { 409976, 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 { 40687, 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 { "10042902 136 18337110180171394958", "10290309 65 18122067494596570751", "10928967 22 18187640366474574883", "11049842 53 16819926739825215792", "11135609 99 18191296080409757242", "11315621 246 18260831471306524276", "11477941 20 16950568757664764764", "12422481 6 15698006185002133108", "12596602 18 14836395947719108510", "12655364 131 14475839559364388068", "13402501 40 18272934894841190039", "1361 87 18341894108304337398", "14114206 34 16805868698074558067", "14117953 113 18408316693061272407", "14211702 104 18197500624213807126", "14251740 79 18040719151424743187", "14251751 18 18408887343495188610", "14251757 5 18408887317192940331", "14444916 359 18267310820583933561", "14461889 52 18271232877824214602", "14950920 106 15123212390577376382", "15064981 113 17029345316730383084", "15183329 4 16298107580011772986", "15320291 9 17187561084176901286", "15361156 5 18273210911109945356", "15484559 13 12911898467996703252", "15510800 12 18342449395930873727", "17138139 8 18040709303719322770", "17492 89 17979354493236768235", "17627616 140 18120653535111739586", "17780758 139 17346597435145926281", "19611394 137 18272641360719640160", "20775530 9 18044370758901776659", "21196832 93 18342185483971995118", "21307412 95 18337380626532296919", "21401589 2 9583525338914795949", "21623969 137 17489585628852094230", "22440779 20 16123365448109763108", "23379529 103 18338518654571850714", "23559900 14 18337100258887553833", "25122255 55 18342179947241945218", "3383291 50 18413388744490258955", "4073 2 18057883551012567184", "437795 96 18273219681497019686", "44062 13 18337110171909144851", "4435113 14 17916885533956788326", "445580 160 18341336596254474230", "484985 159 18410008819759776685", "508706 21 18413386531711663615", "5326457 24 17604988122872472562", "56633871 153 18196097862009091803", "57307002 85 18341626879961234750", "6371380 46 18270959051725991017", "8863177 126 18342455967694527570", "9862886 166 18408885118791767640", "999808 66 17560521678243580790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55434, 10, -2 }, { 1536, 10, -2 }, { 496, 10, -2 }, { 165, 10, -2 }, { 2203, 10, -2 }, { 498, 10, -2 }, { 1, 10, -1 }, { 1187, 10, -2 }, { 66, 10, -2 }, { -823, 10, -2 }, { 31, 10, -2 }, { 36, 10, -2 }, { -44, 10, -2 }, { 18, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1155925, 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 { 3155, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 220, 91, 119, 93, 123, 214, 96, 299, 97, 185, 177, 127, 261, 242, 94, 216, 247, 147, 192, 130, 115, 152, 189, 253, 280, 88, 274, 168, 307, 272, 138, 175, 172, 277, 66, 50, 157, 120, 232, 207, 252, 286, 69, 81, 160, 159, 118, 121, 288, 304, 132, 111, 68, 182, 23, 21, 153, 236, 141, 231, 129, 281, 226, 287, 256, 206, 217, 296, 57, 243, 209, 165, 154, 125, 183, 137, 87, 237, 297, 49, 163, 259, 92, 107, 179, 273, 103, 74, 173, 308, 110, 197, 134, 285, 117, 71, 251, 105, 164, 305, 144, 95, 17, 269, 150, 186, 248, 16, 101, 116, 208, 70, 72, 271, 22, 85, 222, 215, 303, 73, 63, 239, 278, 45, 100, 58, 76, 184, 301, 24, 244, 86, 290, 46, 195, 80, 11, 136, 188, 211, 133, 77, 145, 224, 284, 174, 43, 9, 106, 205, 294, 143, 191, 114, 218, 155, 193, 257, 245, 31, 18, 61, 79, 275, 263, 75, 29, 221, 204, 162, 82, 33, 64, 270, 60, 219, 161, 282, 38, 109, 99, 98, 238, 265, 187, 264, 228, 180, 65, 89, 223, 293, 78, 40, 298, 55, 229, 213, 25, 198, 166, 246, 267, 42, 196, 158, 241, 44, 178, 194, 113, 19, 128, 27, 227, 250, 124, 4, 84, 283, 292, 90, 83, 108, 230, 20, 258, 203, 148, 300, 12, 32, 3, 302, 62, 255, 139, 142, 135, 8, 28, 10, 169, 149, 5, 201, 67, 126, 140, 233, 122, 39, 170, 59, 167, 200, 235, 112, 47, 176, 254, 279, 104, 41, 295, 35, 56, 36, 202, 199, 102, 131, 234, 210, 15, 26, 6, 171, 146, 37, 181, 51, 156, 266, 262, 306, 190, 225, 249, 212, 34, 240, 48, 13, 52, 268, 14, 260, 276, 30, 289, 54, 291, 53, 2, 7, 151 } } } } }, 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 { "31", "1 1.5", "10 0.06", "13 0.36", "14 0.36", "15 0.66", "16 -0.02", "17 -0.15", "18 0.04", "19 -0.15", "2 -0.08", "20 0.28", "21 0.38", "23 0.04", "24 0.23", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.08", "38 0.15", "39 0.15", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.65", "6 -0.65", "7 -0.57", "8 -0.85", "9 -0.57" } }, { 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 { "8", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "5 2 16 17 18 19 rings", "5 3 9 21 23 24 rings", "6 23 24 25 26 27 28 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 } } }