PC-Compounds ::= { { id { id cid 59055560 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 14, 15, 15, 15, 16, 17, 17, 18, 19, 19, 19 }, aid2 { 13, 42, 13, 15, 43, 5, 6, 20, 21, 9, 22, 23, 11, 24, 25, 8, 10, 26, 27, 12, 28, 29, 10, 30, 31, 14, 32, 33, 13, 34, 35, 16, 17, 19, 36, 18, 18, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, triple, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 17, bottom 19, below 36, parity any, type tetrahedral }, planar { left 9, ltop 5, lbottom 30, right 10, rtop 7, rbottom 31, parity same, type planar }, planar { left 17, ltop 15, lbottom 37, right 18, rtop 38, rbottom 16, parity opposite, type planar } }, 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 }, conformers { { x { { -20268, 10, -4 }, { 1929, 10, -4 }, { -38075, 10, -4 }, { 29338, 10, -4 }, { 34101, 10, -4 }, { 30447, 10, -4 }, { 10068, 10, -4 }, { 6218, 10, -4 }, { 33775, 10, -4 }, { 23063, 10, -4 }, { 21591, 10, -4 }, { -7367, 10, -4 }, { -7691, 10, -4 }, { 7354, 10, -4 }, { -37013, 10, -4 }, { -4269, 10, -4 }, { -22589, 10, -4 }, { -18006, 10, -4 }, { -42607, 10, -4 }, { 19062, 10, -4 }, { 35484, 10, -4 }, { 44508, 10, -4 }, { 28584, 10, -4 }, { 27651, 10, -4 }, { 40878, 10, -4 }, { 2352, 10, -4 }, { 1001, 10, -3 }, { 13944, 10, -4 }, { 585, 10, -3 }, { 42713, 10, -4 }, { 23669, 10, -4 }, { 23002, 10, -4 }, { 24705, 10, -4 }, { -15015, 10, -4 }, { -9983, 10, -4 }, { -43081, 10, -4 }, { -15679, 10, -4 }, { -24772, 10, -4 }, { -36934, 10, -4 }, { -42496, 10, -4 }, { -5295, 10, -3 }, { -20565, 10, -4 }, { -47502, 10, -4 } }, y { { 15414, 10, -4 }, { 16836, 10, -4 }, { -12367, 10, -4 }, { -14296, 10, -4 }, { -546, 10, -4 }, { -2521, 10, -3 }, { 16567, 10, -4 }, { 30033, 10, -4 }, { 9933, 10, -4 }, { 17559, 10, -4 }, { -22442, 10, -4 }, { 29548, 10, -4 }, { 20015, 10, -4 }, { -21689, 10, -4 }, { -1021, 10, -3 }, { -21072, 10, -4 }, { -1127, 10, -3 }, { -20408, 10, -4 }, { 3604, 10, -4 }, { -13652, 10, -4 }, { -17369, 10, -4 }, { -1408, 10, -4 }, { 2811, 10, -4 }, { -34827, 10, -4 }, { -26118, 10, -4 }, { 13715, 10, -4 }, { 8719, 10, -4 }, { 331, 10, -2 }, { 37753, 10, -4 }, { 11165, 10, -4 }, { 2477, 10, -3 }, { -30586, 10, -4 }, { -13295, 10, -4 }, { 265, 10, -2 }, { 39503, 10, -4 }, { -17848, 10, -4 }, { -4198, 10, -4 }, { -27553, 10, -4 }, { 11453, 10, -4 }, { 5646, 10, -4 }, { 4426, 10, -4 }, { 9251, 10, -4 }, { -11913, 10, -4 } }, z { { -17576, 10, -4 }, { -22119, 10, -4 }, { 22499, 10, -4 }, { 8568, 10, -4 }, { 3756, 10, -4 }, { -2165, 10, -4 }, { 9697, 10, -4 }, { 3481, 10, -4 }, { 14508, 10, -4 }, { 17152, 10, -4 }, { -14338, 10, -4 }, { -3528, 10, -4 }, { -15268, 10, -4 }, { -10776, 10, -4 }, { 8446, 10, -4 }, { -7817, 10, -4 }, { 4395, 10, -4 }, { -4271, 10, -4 }, { 5357, 10, -4 }, { 12334, 10, -4 }, { 17134, 10, -4 }, { 356, 10, -4 }, { -507, 10, -3 }, { 2318, 10, -4 }, { -5421, 10, -4 }, { 16965, 10, -4 }, { 2119, 10, -4 }, { -3686, 10, -4 }, { 1127, 10, -3 }, { 20564, 10, -4 }, { 25262, 10, -4 }, { -21549, 10, -4 }, { -1948, 10, -3 }, { 3709, 10, -4 }, { -7271, 10, -4 }, { 3452, 10, -4 }, { 8941, 10, -4 }, { -8843, 10, -4 }, { 10492, 10, -4 }, { -5391, 10, -4 }, { 8881, 10, -4 }, { -25202, 10, -4 }, { 24844, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03851DC800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 73686, 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 { 40655, 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 { "10382601 240 18339072821966232754", "10708813 3 17984977352223501159", "11244481 83 17100059625196694787", "12156800 1 15762237351977551620", "12633257 1 18272078401316940754", "13075007 39 18117018726448975099", "13402501 40 18267860584428372473", "17859628 37 18273498991624758198", "23419403 2 18339920394843544349", "238 59 17696145363028479020", "35225 105 17390477758741229686", "3524813 1 18267583507292639559", "5282274 181 18198061580357566179", "5283268 108 18337121080972602203", "539174 4 18058731432726571795", "6992083 37 17763444515401417042", "81228 2 17612904524824550431" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3734, 10, -1 }, { 653, 10, -2 }, { 406, 10, -2 }, { 191, 10, -2 }, { 321, 10, -2 }, { 98, 10, -2 }, { 23, 10, -2 }, { -231, 10, -2 }, { -377, 10, -2 }, { -13, 10, -1 }, { 102, 10, -2 }, { 58, 10, -2 }, { 53, 10, -2 }, { 197, 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 { 70897, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2278, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 156, 47, 272, 175, 269, 87, 99, 10, 216, 271, 107, 121, 36, 238, 55, 188, 160, 218, 17, 16, 67, 179, 222, 268, 258, 259, 254, 284, 92, 23, 205, 29, 241, 81, 142, 240, 286, 164, 101, 275, 157, 119, 161, 245, 79, 297, 62, 232, 237, 56, 152, 212, 26, 145, 230, 296, 220, 83, 298, 114, 229, 184, 165, 120, 115, 46, 263, 215, 244, 130, 64, 53, 182, 2, 71, 250, 80, 171, 136, 139, 96, 253, 111, 13, 60, 98, 33, 288, 41, 292, 48, 108, 266, 4, 100, 294, 252, 213, 73, 25, 163, 291, 75, 168, 223, 70, 176, 173, 192, 265, 78, 69, 204, 206, 209, 178, 148, 278, 44, 151, 208, 239, 52, 85, 128, 243, 154, 86, 247, 112, 133, 170, 20, 169, 197, 34, 228, 97, 113, 224, 225, 177, 131, 287, 137, 214, 94, 158, 15, 233, 6, 159, 132, 134, 143, 234, 226, 183, 54, 217, 242, 262, 274, 124, 149, 248, 9, 45, 146, 210, 51, 281, 39, 185, 235, 267, 174, 282, 283, 14, 202, 285, 84, 74, 221, 37, 180, 155, 22, 256, 125, 289, 65, 162, 201, 12, 191, 257, 280, 7, 231, 57, 109, 8, 295, 118, 203, 195, 89, 18, 68, 138, 264, 181, 43, 61, 19, 135, 90, 122, 40, 11, 140, 24, 270, 219, 227, 186, 88, 276, 290, 30, 58, 189, 21, 211, 153, 5, 236, 193, 246, 77, 199, 123, 196, 126, 91, 150, 251, 35, 50, 141, 102, 105, 190, 249, 72, 66, 28, 31, 93, 3, 116, 166, 293, 63, 104, 279, 82, 198, 95, 117, 260, 277, 200, 59, 187, 273, 144, 49, 129, 38, 207, 32, 42, 76, 194, 110, 261, 27, 106, 127, 255, 147, 172, 103, 167 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "10 -0.29", "11 0.2", "12 0.06", "13 0.66", "14 -0.2", "15 0.42", "16 -0.06", "17 -0.29", "18 -0.09", "2 -0.57", "3 -0.68", "30 0.15", "31 0.15", "37 0.15", "38 0.15", "42 0.5", "43 0.4", "5 0.14", "7 0.14", "9 -0.29" } }, { 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 { 9, 10, 0 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "3 1 2 13 anion", "3 4 5 9 hydrophobe", "3 6 11 14 hydrophobe", "4 7 8 10 12 hydrophobe" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }