PC-Compounds ::= { { id { id cid 61706154 }, 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 }, element { s, o, o, n, n, 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, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 16, 15, 39, 15, 8, 10, 12, 14, 17, 7, 8, 11, 22, 9, 23, 24, 25, 26, 10, 27, 28, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 17, 18, 19, 20, 37, 21, 38, 21, 40, 41 }, order { single, single, single, single, double, single, single, single, 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, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 11, below 22, 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 }, conformers { { x { { 25195, 10, -4 }, { -31064, 10, -4 }, { -46456, 10, -4 }, { -6958, 10, -4 }, { 18628, 10, -4 }, { -26802, 10, -4 }, { -35636, 10, -4 }, { -14678, 10, -4 }, { -27324, 10, -4 }, { -15234, 10, -4 }, { -34874, 10, -4 }, { 484, 10, -3 }, { -28258, 10, -4 }, { 15741, 10, -4 }, { -36334, 10, -4 }, { 34129, 10, -4 }, { 29156, 10, -4 }, { 4477, 10, -3 }, { 35063, 10, -4 }, { 50435, 10, -4 }, { 4566, 10, -3 }, { -23155, 10, -4 }, { -43659, 10, -4 }, { -40436, 10, -4 }, { -18025, 10, -4 }, { -8294, 10, -4 }, { -33554, 10, -4 }, { -23929, 10, -4 }, { -18618, 10, -4 }, { -9359, 10, -4 }, { -44813, 10, -4 }, { -36617, 10, -4 }, { 8998, 10, -4 }, { 2322, 10, -4 }, { -18357, 10, -4 }, { -27204, 10, -4 }, { 48551, 10, -4 }, { 3141, 10, -3 }, { -36356, 10, -4 }, { 58682, 10, -4 }, { 5019, 10, -3 } }, y { { 16686, 10, -4 }, { -41309, 10, -4 }, { -29042, 10, -4 }, { 21571, 10, -4 }, { 2269, 10, -4 }, { 7731, 10, -4 }, { 20255, 10, -4 }, { 9614, 10, -4 }, { 32674, 10, -4 }, { 33684, 10, -4 }, { -4583, 10, -4 }, { 22896, 10, -4 }, { -1759, 10, -3 }, { 13296, 10, -4 }, { -29647, 10, -4 }, { 2183, 10, -4 }, { -4216, 10, -4 }, { -3149, 10, -4 }, { -16381, 10, -4 }, { -15198, 10, -4 }, { -21745, 10, -4 }, { 6322, 10, -4 }, { 19314, 10, -4 }, { 21406, 10, -4 }, { 10265, 10, -4 }, { 755, 10, -4 }, { 41629, 10, -4 }, { 32348, 10, -4 }, { 35461, 10, -4 }, { 42426, 10, -4 }, { -4117, 10, -4 }, { -4585, 10, -4 }, { 33041, 10, -4 }, { 21492, 10, -4 }, { -1862, 10, -3 }, { -1779, 10, -3 }, { 1907, 10, -4 }, { -21579, 10, -4 }, { -49057, 10, -4 }, { -19497, 10, -4 }, { -31108, 10, -4 } }, z { { 8048, 10, -4 }, { 4953, 10, -4 }, { -6385, 10, -4 }, { -1214, 10, -4 }, { -12305, 10, -4 }, { 4359, 10, -4 }, { 4291, 10, -4 }, { -4916, 10, -4 }, { 7325, 10, -4 }, { -1976, 10, -4 }, { 293, 10, -4 }, { -9761, 10, -4 }, { 4603, 10, -4 }, { -5796, 10, -4 }, { 48, 10, -3 }, { 5377, 10, -4 }, { -6016, 10, -4 }, { 12827, 10, -4 }, { -10076, 10, -4 }, { 8594, 10, -4 }, { -2705, 10, -4 }, { 14634, 10, -4 }, { 11701, 10, -4 }, { -5512, 10, -4 }, { -15361, 10, -4 }, { -4123, 10, -4 }, { 6275, 10, -4 }, { 17756, 10, -4 }, { -12269, 10, -4 }, { 1086, 10, -4 }, { 4944, 10, -4 }, { -10545, 10, -4 }, { -9014, 10, -4 }, { -20358, 10, -4 }, { 59, 10, -4 }, { 15508, 10, -4 }, { 2166, 10, -3 }, { -18887, 10, -4 }, { 2091, 10, -4 }, { 1422, 10, -3 }, { -5847, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03AD8FAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 298868, 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 { 40726, 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 { "10940486 97 18189914027888094212", "11045977 3 17986664875514059136", "11552529 35 18341892957247788144", "12523318 42 18339067186594632912", "12549972 3 16197656102660328613", "12553582 1 18050308134576369743", "12633257 1 18129956571776704025", "12990986 174 18410012139178919266", "13004483 165 18270676593043026519", "13590594 115 11853618230104763713", "14508693 111 17968651735293021050", "14739800 52 9582651120049856566", "14844126 61 18335984181902304827", "14863182 85 17399803086472005445", "14866123 147 18339927018210596371", "15042514 8 18410018719744108441", "15352361 1 18337670922659747887", "15422964 175 18195804291939868565", "17492 89 18338518646051001082", "19141452 34 18337956671181763081", "20621476 51 18340769333842560107", "20681677 274 18412822512416906568", "20775530 9 18267030629296022747", "21315759 227 17681828849767692627", "21478907 32 18338801225625019451", "22122407 14 15913318074758680240", "23503958 8 18412260636036114544", "235170 7 12396879756866838192", "23559900 14 18412821370140455856", "23728640 28 18265060145856442857", "316301 35 18266454314016695866", "444735 79 18125422349701861154", "5309563 4 17834966643224899955", "5385378 56 17258508743112726849", "56633871 153 18339938099147553723", "58807428 26 17909285580799943193", "5924683 9 18341888572112357553", "602551 16 18265333911424573840", "613672 6 18194672885795586827", "6433294 58 17183911805147103099", "88748 71 18116438235738638723", "9709674 26 18342737390583264244" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 1052, 10, -2 }, { 465, 10, -2 }, { 106, 10, -2 }, { 548, 10, -2 }, { 245, 10, -2 }, { 1, 10, -2 }, { 768, 10, -2 }, { -192, 10, -2 }, { -698, 10, -2 }, { -17, 10, -2 }, { 8, 10, -1 }, { -1, 10, -1 }, { -8, 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 { 860111, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2371, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 182, 178, 254, 248, 266, 270, 253, 200, 259, 118, 197, 238, 93, 236, 201, 89, 112, 30, 221, 92, 131, 116, 36, 231, 256, 232, 241, 174, 162, 149, 161, 163, 186, 70, 104, 75, 214, 234, 144, 159, 210, 96, 207, 97, 100, 218, 63, 135, 123, 32, 199, 110, 164, 146, 59, 172, 165, 247, 157, 69, 50, 58, 40, 261, 204, 48, 153, 257, 271, 27, 225, 113, 145, 103, 243, 85, 255, 147, 150, 81, 251, 108, 240, 229, 211, 84, 212, 268, 220, 76, 237, 17, 160, 102, 57, 137, 250, 226, 138, 151, 7, 107, 183, 43, 198, 155, 168, 106, 101, 206, 51, 249, 18, 90, 74, 49, 215, 267, 125, 127, 263, 53, 181, 95, 227, 80, 105, 67, 156, 175, 79, 15, 121, 21, 119, 54, 228, 173, 9, 143, 142, 242, 223, 12, 66, 109, 202, 260, 52, 179, 154, 171, 68, 134, 34, 194, 265, 120, 128, 39, 187, 83, 44, 184, 140, 148, 208, 77, 219, 258, 224, 45, 82, 141, 42, 235, 189, 33, 3, 46, 62, 4, 170, 26, 185, 94, 158, 19, 115, 65, 177, 262, 139, 166, 252, 192, 193, 5, 264, 216, 167, 114, 169, 64, 37, 152, 222, 203, 239, 195, 61, 124, 233, 133, 71, 87, 190, 78, 230, 99, 188, 88, 269, 2, 176, 246, 91, 55, 60, 72, 38, 205, 217, 245, 122, 209, 86, 23, 8, 126, 196, 244, 132, 22, 98, 136, 213, 10, 11, 129, 29, 31, 191, 35, 47, 41, 20, 25, 28, 6, 13, 73, 180, 130, 117, 24, 16, 56, 111, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "10 0.27", "12 0.45", "13 0.06", "14 0.2", "15 0.66", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "3 -0.57", "37 0.15", "38 0.15", "39 0.5", "4 -0.81", "40 0.15", "41 0.15", "5 -0.57", "8 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 62, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 15 anion", "5 1 5 14 16 17 rings", "6 16 17 18 19 20 21 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }