PC-Compounds ::= { { id { id cid 442911 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 13, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 6, 35, 7, 43, 12, 44, 9, 14, 7, 8, 9, 10, 17, 27, 28, 11, 12, 16, 12, 14, 14, 15, 29, 30, 18, 19, 31, 20, 32, 33, 21, 34, 36, 37, 38, 39, 40, 41, 22, 42, 23, 24, 25, 26, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 9, parity clockwise, 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 }, conformers { { x { { -4825, 10, -4 }, { 20714, 10, -4 }, { 1688, 10, -3 }, { -20434, 10, -4 }, { -6745, 10, -4 }, { -1494, 10, -4 }, { 13361, 10, -4 }, { -6492, 10, -4 }, { -9235, 10, -4 }, { 18829, 10, -4 }, { -3097, 10, -4 }, { 10118, 10, -4 }, { -26085, 10, -4 }, { -11591, 10, -4 }, { -31952, 10, -4 }, { 33684, 10, -4 }, { -21058, 10, -4 }, { -23591, 10, -4 }, { -46518, 10, -4 }, { 39552, 10, -4 }, { -31019, 10, -4 }, { 50431, 10, -4 }, { -45481, 10, -4 }, { -28125, 10, -4 }, { 55863, 10, -4 }, { 5831, 10, -3 }, { -403, 10, -3 }, { -1239, 10, -4 }, { -31951, 10, -4 }, { -26972, 10, -4 }, { -31627, 10, -4 }, { 35775, 10, -4 }, { 3867, 10, -3 }, { -23799, 10, -4 }, { -802, 10, -4 }, { -23061, 10, -4 }, { -28021, 10, -4 }, { -13368, 10, -4 }, { -52665, 10, -4 }, { -47393, 10, -4 }, { -50692, 10, -4 }, { 34608, 10, -4 }, { 30128, 10, -4 }, { 10518, 10, -4 }, { -51608, 10, -4 }, { -49055, 10, -4 }, { -47016, 10, -4 }, { -19332, 10, -4 }, { -36491, 10, -4 }, { -26932, 10, -4 }, { 66025, 10, -4 }, { 4971, 10, -3 }, { 56092, 10, -4 }, { 56416, 10, -4 }, { 69035, 10, -4 }, { 56193, 10, -4 } }, y { { -28612, 10, -4 }, { -27781, 10, -4 }, { 19744, 10, -4 }, { -6799, 10, -4 }, { 30156, 10, -4 }, { -18498, 10, -4 }, { -16067, 10, -4 }, { -23067, 10, -4 }, { -6021, 10, -4 }, { -3745, 10, -4 }, { 7324, 10, -4 }, { 804, 10, -3 }, { 17638, 10, -4 }, { 19358, 10, -4 }, { 30076, 10, -4 }, { -1056, 10, -4 }, { -26571, 10, -4 }, { 33725, 10, -4 }, { 27827, 10, -4 }, { -1465, 10, -4 }, { -21382, 10, -4 }, { 5079, 10, -4 }, { -25342, 10, -4 }, { -10833, 10, -4 }, { 4259, 10, -4 }, { 14012, 10, -4 }, { -15676, 10, -4 }, { -32269, 10, -4 }, { 15412, 10, -4 }, { 9214, 10, -4 }, { 38526, 10, -4 }, { 8335, 10, -4 }, { -8713, 10, -4 }, { -3441, 10, -3 }, { -26217, 10, -4 }, { 2537, 10, -3 }, { 42257, 10, -4 }, { 36577, 10, -4 }, { 25379, 10, -4 }, { 19599, 10, -4 }, { 36832, 10, -4 }, { -8083, 10, -4 }, { -25693, 10, -4 }, { 2707, 10, -3 }, { -16758, 10, -4 }, { -29081, 10, -4 }, { -33238, 10, -4 }, { -473, 10, -3 }, { -3772, 10, -4 }, { -15446, 10, -4 }, { 187, 10, -4 }, { -2208, 10, -4 }, { 14197, 10, -4 }, { 24516, 10, -4 }, { 1212, 10, -3 }, { 12504, 10, -4 } }, z { { 16793, 10, -4 }, { 7253, 10, -4 }, { 3706, 10, -4 }, { 166, 10, -2 }, { 12721, 10, -4 }, { 7309, 10, -4 }, { 727, 10, -3 }, { -6387, 10, -4 }, { 11541, 10, -4 }, { 6944, 10, -4 }, { 8982, 10, -4 }, { 6592, 10, -4 }, { 5193, 10, -4 }, { 9404, 10, -4 }, { -1665, 10, -4 }, { 721, 10, -3 }, { -5921, 10, -4 }, { -13945, 10, -4 }, { -5799, 10, -4 }, { -6525, 10, -4 }, { -13348, 10, -4 }, { -11023, 10, -4 }, { -12395, 10, -4 }, { -23692, 10, -4 }, { -25008, 10, -4 }, { -1811, 10, -4 }, { -14054, 10, -4 }, { -9304, 10, -4 }, { 1418, 10, -3 }, { -174, 10, -3 }, { 5327, 10, -4 }, { 12438, 10, -4 }, { 1329, 10, -3 }, { 113, 10, -3 }, { 2532, 10, -3 }, { -21014, 10, -4 }, { -19203, 10, -4 }, { -11305, 10, -4 }, { 2926, 10, -4 }, { -12975, 10, -4 }, { -10425, 10, -4 }, { -1364, 10, -3 }, { 6187, 10, -4 }, { 3302, 10, -4 }, { -9459, 10, -4 }, { -22042, 10, -4 }, { -4968, 10, -4 }, { -21541, 10, -4 }, { -24292, 10, -4 }, { -33546, 10, -4 }, { -2494, 10, -3 }, { -31349, 10, -4 }, { -29594, 10, -4 }, { -4253, 10, -4 }, { -3049, 10, -4 }, { 8799, 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 "0006C21F00000001" }, { 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 { 499577, 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 { 50759, 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 { "104564 63 18270384067068009967", "10759866 29 18191861232910488011", "10871710 139 18334863835061205781", "12035759 4 18338228370865421634", "12788726 201 18337663213151234418", "13383661 66 16414333741110457751", "13994607 96 18114191830197609653", "14251757 5 18341894134026648983", "15210252 30 17826210055506826077", "15295992 7 13768481050779791158", "16752209 62 18410290350402465306", "17357779 13 18058447780433524566", "17492 54 18337376146855078661", "17980427 26 16951967232753250283", "20871999 31 18413106190869634292", "21344244 181 17631737054284104623", "21641784 216 18334008427899828405", "22393880 68 18343017792361482804", "22620623 9 17846769724338917271", "22907989 373 18041288767352244844", "25147074 1 18188196612358352986", "255183 451 17553476290864063351", "2838139 119 16009572711831994726", "5104073 3 8790608036588578084", "5171179 24 17986382515436846152", "5283173 99 18341323492077177752", "53917941 68 18408036316994906112", "7237137 82 18412546530507974380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50572, 10, -2 }, { 964, 10, -2 }, { 429, 10, -2 }, { 187, 10, -2 }, { 1201, 10, -2 }, { 101, 10, -2 }, { -8, 10, -1 }, { 334, 10, -2 }, { -676, 10, -2 }, { -589, 10, -2 }, { -29, 10, -2 }, { 23, 10, -2 }, { -37, 10, -2 }, { -114, 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 { 1032792, 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 { 2934, 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, 99, 32, 114, 139, 325, 234, 266, 132, 286, 338, 229, 86, 257, 119, 148, 263, 339, 337, 326, 34, 205, 174, 208, 294, 324, 170, 261, 210, 314, 260, 17, 281, 125, 268, 220, 70, 254, 298, 82, 163, 159, 340, 88, 97, 238, 200, 115, 319, 330, 217, 289, 262, 272, 350, 224, 184, 87, 84, 171, 322, 328, 334, 247, 271, 258, 214, 93, 233, 335, 151, 304, 169, 296, 75, 177, 46, 284, 74, 79, 215, 165, 249, 103, 310, 56, 297, 28, 143, 68, 219, 3, 280, 292, 137, 290, 108, 213, 78, 164, 348, 336, 118, 253, 243, 33, 228, 342, 197, 276, 227, 47, 291, 318, 235, 166, 270, 256, 124, 176, 216, 241, 274, 102, 187, 309, 105, 140, 211, 185, 153, 131, 112, 145, 100, 259, 179, 43, 346, 250, 138, 173, 209, 299, 49, 120, 11, 92, 231, 329, 347, 158, 57, 242, 288, 117, 111, 305, 52, 293, 190, 71, 332, 106, 207, 237, 255, 189, 341, 90, 147, 323, 204, 199, 343, 252, 94, 89, 285, 191, 303, 9, 67, 218, 144, 172, 77, 232, 53, 306, 311, 273, 168, 37, 302, 15, 27, 186, 269, 321, 244, 59, 160, 136, 283, 141, 316, 313, 317, 12, 83, 183, 16, 13, 230, 98, 223, 63, 2, 349, 62, 225, 194, 333, 192, 345, 178, 38, 301, 239, 121, 282, 157, 58, 308, 128, 30, 188, 331, 127, 152, 201, 240, 295, 193, 95, 76, 287, 60, 236, 40, 122, 181, 307, 312, 150, 24, 8, 48, 54, 344, 26, 206, 156, 123, 10, 300, 116, 195, 279, 64, 81, 14, 91, 31, 275, 251, 44, 134, 69, 264, 221, 315, 154, 180, 66, 327, 20, 222, 245, 21, 248, 267, 129, 155, 29, 113, 61, 203, 101, 107, 133, 126, 4, 196, 109, 55, 135, 85, 167, 162, 146, 182, 6, 149, 42, 96, 320, 202, 212, 65, 41, 22, 110, 265, 73, 278, 72, 246, 277, 226, 5, 45, 51, 198, 142, 35, 80, 130, 175, 7, 36, 23, 104, 50, 25, 39, 161, 19, 18 } } } } }, 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 { "28", "1 -0.68", "10 -0.14", "11 0.03", "12 0.08", "13 0.06", "14 0.49", "16 0.28", "17 -0.29", "2 -0.53", "20 -0.29", "21 -0.28", "22 -0.28", "23 0.14", "24 0.14", "25 0.14", "26 0.14", "3 -0.53", "34 0.15", "35 0.4", "4 -0.57", "42 0.15", "43 0.45", "44 0.45", "5 -0.57", "6 0.48", "7 -0.06", "8 0.14", "9 0.49" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 15 18 19 hydrophobe", "3 21 23 24 hydrophobe", "3 22 25 26 hydrophobe", "6 6 7 9 10 11 12 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }