PC-Compounds ::= { { id { id cid 6449876 }, 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, 57 }, element { o, o, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 28, 28, 29 }, aid2 { 27, 57, 27, 8, 19, 17, 19, 48, 19, 30, 54, 26, 29, 30, 9, 10, 11, 31, 32, 33, 34, 35, 36, 37, 38, 39, 14, 16, 40, 41, 15, 16, 20, 21, 42, 43, 18, 22, 44, 18, 23, 45, 25, 26, 27, 46, 47, 24, 49, 24, 50, 51, 28, 52, 53, 29, 55, 56 }, order { single, single, double, single, double, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 13, ltop 15, lbottom 20, right 16, rtop 12, rbottom 44, parity same, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -12933, 10, -4 }, { 3, 10, -3 }, { -20869, 10, -4 }, { -22735, 10, -4 }, { -41946, 10, -4 }, { 53778, 10, -4 }, { -54672, 10, -4 }, { -2804, 10, -3 }, { -34564, 10, -4 }, { -17901, 10, -4 }, { -38598, 10, -4 }, { 20684, 10, -4 }, { 2456, 10, -3 }, { 1417, 10, -3 }, { 13805, 10, -4 }, { 27298, 10, -4 }, { -9441, 10, -4 }, { 661, 10, -4 }, { -27733, 10, -4 }, { 32334, 10, -4 }, { 3486, 10, -4 }, { 16846, 10, -4 }, { -6399, 10, -4 }, { 6744, 10, -4 }, { 26068, 10, -4 }, { 46088, 10, -4 }, { -2978, 10, -4 }, { 33642, 10, -4 }, { 47337, 10, -4 }, { -48727, 10, -4 }, { -45496, 10, -4 }, { -3148, 10, -3 }, { -31501, 10, -4 }, { -22712, 10, -4 }, { -10157, 10, -4 }, { -12773, 10, -4 }, { -48715, 10, -4 }, { -38942, 10, -4 }, { -36361, 10, -4 }, { 13185, 10, -4 }, { 28369, 10, -4 }, { 21856, 10, -4 }, { 9693, 10, -4 }, { 35229, 10, -4 }, { -1177, 10, -4 }, { -4424, 10, -4 }, { 7783, 10, -4 }, { -29104, 10, -4 }, { 27043, 10, -4 }, { -14167, 10, -4 }, { 9112, 10, -4 }, { 15322, 10, -4 }, { 51606, 10, -4 }, { -47219, 10, -4 }, { 28975, 10, -4 }, { 53692, 10, -4 }, { -17238, 10, -4 } }, y { { -39652, 10, -4 }, { -52633, 10, -4 }, { 1337, 10, -4 }, { 14929, 10, -4 }, { 9647, 10, -4 }, { 11959, 10, -4 }, { 22899, 10, -4 }, { -4405, 10, -4 }, { 6967, 10, -4 }, { -11826, 10, -4 }, { -14057, 10, -4 }, { -16821, 10, -4 }, { 1536, 10, -4 }, { -30154, 10, -4 }, { 9719, 10, -4 }, { -10472, 10, -4 }, { 16168, 10, -4 }, { 8494, 10, -4 }, { 8146, 10, -4 }, { 6214, 10, -4 }, { -28511, 10, -4 }, { 18619, 10, -4 }, { 2507, 10, -3 }, { 26296, 10, -4 }, { 9231, 10, -4 }, { 7731, 10, -4 }, { -41596, 10, -4 }, { 13611, 10, -4 }, { 14797, 10, -4 }, { 16758, 10, -4 }, { 6578, 10, -4 }, { 6434, 10, -4 }, { 16991, 10, -4 }, { -16519, 10, -4 }, { -5007, 10, -4 }, { -1966, 10, -3 }, { -12218, 10, -4 }, { -15002, 10, -4 }, { -24262, 10, -4 }, { -10394, 10, -4 }, { -18663, 10, -4 }, { -37193, 10, -4 }, { -34643, 10, -4 }, { -1653, 10, -3 }, { 124, 10, -3 }, { -21883, 10, -4 }, { -24238, 10, -4 }, { 20386, 10, -4 }, { 19686, 10, -4 }, { 31118, 10, -4 }, { 33226, 10, -4 }, { 817, 10, -3 }, { 561, 10, -3 }, { 5395, 10, -4 }, { 16002, 10, -4 }, { 18166, 10, -4 }, { -48081, 10, -4 } }, z { { -4107, 10, -4 }, { 9266, 10, -4 }, { -1073, 10, -3 }, { 8948, 10, -4 }, { -4111, 10, -4 }, { -15202, 10, -4 }, { 12888, 10, -4 }, { -22034, 10, -4 }, { -29888, 10, -4 }, { -30734, 10, -4 }, { -16653, 10, -4 }, { 23571, 10, -4 }, { 605, 10, -3 }, { 19747, 10, -4 }, { 12205, 10, -4 }, { 11612, 10, -4 }, { 13495, 10, -4 }, { 7699, 10, -4 }, { -2084, 10, -4 }, { -563, 10, -3 }, { 8932, 10, -4 }, { 22505, 10, -4 }, { 23794, 10, -4 }, { 283, 10, -2 }, { -17672, 10, -4 }, { -4918, 10, -4 }, { 4938, 10, -4 }, { -28479, 10, -4 }, { -26744, 10, -4 }, { 5039, 10, -4 }, { -30449, 10, -4 }, { -40424, 10, -4 }, { -26668, 10, -4 }, { -39386, 10, -4 }, { -34442, 10, -4 }, { -25036, 10, -4 }, { -20444, 10, -4 }, { -5739, 10, -4 }, { -20067, 10, -4 }, { 2827, 10, -3 }, { 31173, 10, -4 }, { 16296, 10, -4 }, { 28701, 10, -4 }, { 7217, 10, -4 }, { -105, 10, -4 }, { 12612, 10, -4 }, { -189, 10, -4 }, { 14665, 10, -4 }, { 26125, 10, -4 }, { 28403, 10, -4 }, { 36319, 10, -4 }, { -18879, 10, -4 }, { 4195, 10, -4 }, { -11511, 10, -4 }, { -37966, 10, -4 }, { -34868, 10, -4 }, { -668, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00626AD400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1236961, 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 { 60988, 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 12818858034894824092", "11725454 13 16226051132466544176", "12156800 1 17249748310907304876", "12293681 25 17771346658832284082", "12717326 25 8713257285969090444", "13149001 5 18126571343279011064", "14022347 108 17489304123230981097", "14114206 34 18272363179086565845", "14863182 85 18196081158511642954", "14932701 244 17469333985714683820", "18336668 15 17903882644789902738", "19319366 153 18340773620066856443", "20600515 1 17059189485033219969", "21860390 5 15865450806474168644", "27425 322 18341611576639681621", "484985 159 14115308631913004188", "59755656 520 18334869324409257478", "6823239 73 17060613417063197384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58074, 10, -2 }, { 89, 10, -1 }, { 454, 10, -2 }, { 362, 10, -2 }, { 203, 10, -2 }, { 766, 10, -2 }, { -171, 10, -2 }, { -604, 10, -2 }, { -614, 10, -2 }, { 127, 10, -2 }, { 333, 10, -2 }, { -113, 10, -2 }, { -131, 10, -2 }, { -304, 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 { 1213099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3231, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 126, 260, 67, 236, 270, 255, 203, 216, 129, 210, 85, 89, 136, 48, 239, 281, 185, 200, 103, 160, 113, 82, 130, 33, 49, 3, 263, 69, 38, 230, 45, 94, 14, 115, 122, 150, 241, 190, 51, 146, 264, 154, 55, 238, 19, 221, 164, 259, 147, 192, 258, 107, 61, 143, 179, 251, 156, 28, 234, 209, 112, 36, 253, 108, 199, 278, 65, 274, 77, 84, 76, 78, 111, 195, 276, 72, 252, 157, 59, 31, 162, 193, 117, 128, 155, 169, 273, 244, 149, 86, 242, 93, 135, 97, 186, 279, 207, 137, 204, 183, 16, 256, 32, 127, 161, 214, 165, 53, 102, 223, 254, 240, 249, 17, 232, 15, 70, 226, 37, 75, 194, 124, 176, 227, 11, 225, 125, 250, 237, 142, 202, 152, 1, 138, 282, 187, 145, 206, 40, 123, 47, 198, 109, 87, 66, 213, 81, 265, 95, 175, 178, 266, 271, 275, 257, 9, 141, 181, 231, 134, 269, 29, 174, 172, 98, 197, 42, 211, 228, 64, 166, 212, 191, 151, 272, 184, 21, 196, 220, 10, 57, 101, 233, 116, 46, 224, 104, 105, 248, 159, 208, 18, 54, 229, 52, 205, 114, 39, 280, 261, 235, 177, 246, 13, 92, 267, 131, 243, 79, 219, 50, 35, 73, 121, 26, 119, 106, 247, 41, 56, 189, 222, 188, 100, 144, 218, 83, 120, 62, 22, 132, 277, 180, 140, 163, 12, 34, 80, 170, 245, 133, 30, 74, 23, 148, 118, 6, 58, 217, 167, 139, 215, 63, 71, 173, 268, 171, 182, 90, 27, 262, 158, 60, 7, 201, 5, 168, 110, 20, 4, 88, 8, 25, 91, 99, 24, 96, 43, 153, 44, 68 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.65", "12 0.14", "13 -0.06", "15 0.03", "16 -0.29", "17 0.1", "18 -0.15", "19 0.55", "2 -0.57", "20 0.03", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.16", "27 0.66", "28 -0.15", "29 0.16", "3 -0.7", "30 0.62", "4 -0.55", "44 0.15", "45 0.15", "48 0.4", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.4", "55 0.15", "56 0.15", "57 0.5", "6 -0.62", "7 -0.56", "8 0.25" } }, { 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 { 1, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 1 2 27 anion", "4 12 14 16 21 hydrophobe", "4 3 4 5 19 cation", "4 8 9 10 11 hydrophobe", "6 15 17 18 22 23 24 rings", "6 6 20 25 26 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }