PC-Compound ::= { id { id cid 3612941 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30 }, aid2 { 31, 11, 15, 12, 16, 13, 19, 18, 9, 10, 11, 8, 10, 11, 13, 32, 33, 12, 34, 35, 14, 17, 36, 18, 37, 38, 20, 21, 19, 39, 22, 40, 24, 41, 25, 42, 26, 27, 24, 25, 28, 43, 44, 29, 45, 30, 46, 47, 48, 49, 31, 50, 31, 51 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 66344, 10, -4 }, { 20739, 10, -4 }, { -24836, 10, -4 }, { -276, 10, -4 }, { 26065, 10, -4 }, { -3397, 10, -4 }, { 1659, 10, -4 }, { 1327, 10, -3 }, { -11133, 10, -4 }, { -8215, 10, -4 }, { 9765, 10, -4 }, { -22475, 10, -4 }, { -12064, 10, -4 }, { -22628, 10, -4 }, { 35842, 10, -4 }, { -3752, 10, -3 }, { -17004, 10, -4 }, { 34153, 10, -4 }, { -3382, 10, -4 }, { -47288, 10, -4 }, { -40568, 10, -4 }, { 42006, 10, -4 }, { -63339, 10, -4 }, { -60229, 10, -4 }, { -53509, 10, -4 }, { 5465, 10, -3 }, { 36888, 10, -4 }, { -77169, 10, -4 }, { 62176, 10, -4 }, { 44416, 10, -4 }, { 57059, 10, -4 }, { -2106, 10, -3 }, { -6425, 10, -4 }, { -28938, 10, -4 }, { -24282, 10, -4 }, { -33091, 10, -4 }, { 38822, 10, -4 }, { 43747, 10, -4 }, { -22225, 10, -4 }, { 5019, 10, -4 }, { -45626, 10, -4 }, { -32943, 10, -4 }, { -67805, 10, -4 }, { -55804, 10, -4 }, { 5896, 10, -3 }, { 27034, 10, -4 }, { -78086, 10, -4 }, { -84578, 10, -4 }, { -7968, 10, -3 }, { 72028, 10, -4 }, { 40296, 10, -4 } }, y { { -40866, 10, -4 }, { 27987, 10, -4 }, { -621, 10, -3 }, { 25883, 10, -4 }, { 12021, 10, -4 }, { 15411, 10, -4 }, { -4248, 10, -4 }, { 3147, 10, -4 }, { 26397, 10, -4 }, { 3271, 10, -4 }, { 14567, 10, -4 }, { -381, 10, -4 }, { 25579, 10, -4 }, { 24579, 10, -4 }, { 18769, 10, -4 }, { -10714, 10, -4 }, { 24214, 10, -4 }, { 9287, 10, -4 }, { 25037, 10, -4 }, { -946, 10, -3 }, { -16506, 10, -4 }, { -2939, 10, -4 }, { -19857, 10, -4 }, { -14042, 10, -4 }, { -21089, 10, -4 }, { -3409, 10, -4 }, { -14199, 10, -4 }, { -24765, 10, -4 }, { -1514, 10, -3 }, { -25927, 10, -4 }, { -26398, 10, -4 }, { 26483, 10, -4 }, { 35835, 10, -4 }, { 8271, 10, -4 }, { -7836, 10, -4 }, { 24133, 10, -4 }, { 13179, 10, -4 }, { 25929, 10, -4 }, { 23438, 10, -4 }, { 25133, 10, -4 }, { -5082, 10, -4 }, { -1748, 10, -3 }, { -13052, 10, -4 }, { -25617, 10, -4 }, { 5244, 10, -4 }, { -14042, 10, -4 }, { -35236, 10, -4 }, { -1885, 10, -3 }, { -23973, 10, -4 }, { -15354, 10, -4 }, { -34628, 10, -4 } }, z { { 5527, 10, -4 }, { -12833, 10, -4 }, { -4252, 10, -4 }, { 12759, 10, -4 }, { 12143, 10, -4 }, { -13974, 10, -4 }, { -22144, 10, -4 }, { -21087, 10, -4 }, { -8671, 10, -4 }, { -17833, 10, -4 }, { -16258, 10, -4 }, { -17069, 10, -4 }, { 6315, 10, -4 }, { 14695, 10, -4 }, { -8933, 10, -4 }, { -1823, 10, -4 }, { 27678, 10, -4 }, { 3038, 10, -4 }, { 25962, 10, -4 }, { -11654, 10, -4 }, { 10456, 10, -4 }, { 3645, 10, -4 }, { 3109, 10, -4 }, { -9182, 10, -4 }, { 12928, 10, -4 }, { -2226, 10, -4 }, { 10095, 10, -4 }, { 5752, 10, -4 }, { -1645, 10, -4 }, { 10676, 10, -4 }, { 4805, 10, -4 }, { -13235, 10, -4 }, { -11612, 10, -4 }, { -18804, 10, -4 }, { -2493, 10, -3 }, { 1204, 10, -3 }, { -17855, 10, -4 }, { -6483, 10, -4 }, { 37104, 10, -4 }, { 32752, 10, -4 }, { -21431, 10, -4 }, { 18133, 10, -4 }, { -16913, 10, -4 }, { 22539, 10, -4 }, { -7181, 10, -4 }, { 14681, 10, -4 }, { 2702, 10, -4 }, { 267, 10, -4 }, { 16384, 10, -4 }, { -6234, 10, -4 }, { 15724, 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 "0037210D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 699468, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 48257, 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 { "11387372 6 17624703358395987486", "11456790 92 18199485389094497123", "117089 54 18192431871141212886", "11763715 3 18188508899309658844", "11961588 58 10881399846008654428", "12166972 35 18334577979608249579", "12422481 6 16487260954119135313", "12633257 1 16630521881710681988", "12788726 201 18059309749988874392", "12988421 55 14476376198970307838", "13383661 66 17459207290022310922", "13533116 47 18262519315743592141", "13782708 43 18120094138161596343", "14068700 675 18409448068254910234", "14251764 30 18409443726212019163", "15721738 202 18410853270364812690", "16728300 4 18342454812116664823", "17492 54 13623523558902253489", "19319366 153 17982447402323913652", "20775530 9 18337092511050803938", "21344244 181 16515968176740109433", "21639891 77 18201151062604927881", "2838139 119 10879999042556770362", "345986 75 18130790083242188625", "3886686 26 17551525344249094911", "42767 28 17531239530921193371", "437795 70 16226045613433250279", "469060 322 17822856347447122514", "484985 159 17899970539420726638", "58260988 114 18195526996050694066", "58260988 647 18040720290139728635", "70251023 43 18040998462187102564", "9981440 41 16556486068681011260" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61113, 10, -2 }, { 1661, 10, -2 }, { 442, 10, -2 }, { 224, 10, -2 }, { 465, 10, -2 }, { 58, 10, -2 }, { 47, 10, -2 }, { 2472, 10, -2 }, { 238, 10, -2 }, { -243, 10, -2 }, { 174, 10, -2 }, { 109, 10, -2 }, { -169, 10, -2 }, { -168, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1305695, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3428, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 123, 78, 87, 171, 28, 234, 24, 236, 86, 156, 187, 257, 192, 232, 45, 77, 261, 168, 81, 60, 277, 221, 142, 210, 271, 137, 274, 85, 116, 215, 177, 216, 9, 166, 199, 56, 225, 23, 240, 79, 10, 112, 161, 205, 127, 241, 93, 196, 38, 278, 138, 83, 250, 208, 249, 17, 131, 54, 167, 227, 32, 256, 128, 182, 209, 108, 92, 237, 122, 247, 36, 233, 230, 74, 280, 139, 94, 258, 228, 219, 191, 105, 111, 129, 14, 140, 49, 173, 151, 163, 21, 222, 265, 59, 179, 147, 262, 212, 27, 220, 98, 235, 90, 113, 260, 145, 190, 109, 96, 269, 18, 64, 67, 224, 195, 41, 197, 63, 97, 7, 114, 55, 104, 176, 150, 65, 69, 251, 202, 169, 76, 189, 43, 82, 218, 248, 46, 165, 75, 207, 133, 223, 72, 141, 117, 119, 170, 6, 239, 70, 276, 246, 266, 272, 102, 71, 118, 214, 253, 198, 52, 264, 16, 29, 186, 58, 146, 95, 275, 154, 255, 204, 203, 73, 53, 132, 2, 217, 181, 48, 35, 135, 40, 162, 144, 180, 11, 194, 33, 244, 134, 120, 159, 20, 242, 100, 243, 91, 143, 252, 211, 188, 200, 130, 106, 270, 15, 47, 99, 178, 39, 184, 50, 201, 229, 148, 268, 115, 84, 51, 263, 175, 110, 8, 5, 124, 174, 34, 136, 68, 259, 152, 30, 267, 107, 231, 185, 206, 160, 279, 57, 126, 80, 61, 153, 19, 44, 25, 273, 245, 158, 62, 238, 193, 213, 157, 88, 26, 101, 149, 226, 66, 183, 155, 42, 164, 31, 103, 4, 125, 254, 89, 37, 121, 12, 22, 13, 3, 172 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "42", "1 -0.18", "10 0.01", "11 0.24", "12 0.46", "13 -0.04", "14 -0.15", "15 0.29", "16 0.08", "17 -0.15", "18 0.42", "19 -0.01", "2 -0.29", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.18", "36 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 0.05", "7 -0.34", "8 -0.34", "9 0.44" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 6 7 10 cation", "3 6 8 11 cation", "5 4 13 14 17 19 rings", "5 6 7 8 10 11 rings", "6 16 20 21 23 24 25 rings", "6 22 26 27 29 30 31 rings" } } }, count { heavy-atom 31, 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 2 } }