PC-Compounds ::= { { id { id cid 55362731 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 18, 8, 5, 7, 8, 15, 19, 6, 10, 27, 14, 28, 29, 13, 30, 31, 9, 11, 32, 33, 34, 35, 36, 12, 37, 38, 15, 39, 40, 16, 17, 41, 42, 43, 20, 44, 21, 45, 19, 23, 24, 22, 46, 22, 47, 48, 25, 49, 26, 50, 26, 51, 52 }, order { 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, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 10, below 27, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 3438, 10, -3 }, { -20863, 10, -4 }, { -25482, 10, -4 }, { 29367, 10, -4 }, { -38818, 10, -4 }, { -47567, 10, -4 }, { -21786, 10, -4 }, { -17369, 10, -4 }, { -3607, 10, -4 }, { -37755, 10, -4 }, { 4572, 10, -4 }, { 18462, 10, -4 }, { -21519, 10, -4 }, { -48917, 10, -4 }, { 27043, 10, -4 }, { -33037, 10, -4 }, { -975, 10, -3 }, { 41438, 10, -4 }, { 37609, 10, -4 }, { -32786, 10, -4 }, { -9498, 10, -4 }, { -21016, 10, -4 }, { 49764, 10, -4 }, { 42292, 10, -4 }, { 54259, 10, -4 }, { 50583, 10, -4 }, { -44035, 10, -4 }, { -57607, 10, -4 }, { -43983, 10, -4 }, { -29113, 10, -4 }, { -12147, 10, -4 }, { 168, 10, -3 }, { -4901, 10, -4 }, { -47566, 10, -4 }, { -30876, 10, -4 }, { -34391, 10, -4 }, { -861, 10, -4 }, { 5544, 10, -4 }, { 23622, 10, -4 }, { 1734, 10, -3 }, { -39366, 10, -4 }, { -56008, 10, -4 }, { -52646, 10, -4 }, { -42208, 10, -4 }, { -705, 10, -4 }, { -41725, 10, -4 }, { -332, 10, -4 }, { -20813, 10, -4 }, { 52674, 10, -4 }, { 39481, 10, -4 }, { 60712, 10, -4 }, { 54175, 10, -4 } }, y { { -1724, 10, -3 }, { -26349, 10, -4 }, { -7498, 10, -4 }, { -10463, 10, -4 }, { -5957, 10, -4 }, { -18228, 10, -4 }, { 2518, 10, -4 }, { -18083, 10, -4 }, { -1899, 10, -3 }, { -3444, 10, -4 }, { -30848, 10, -4 }, { -31825, 10, -4 }, { 16374, 10, -4 }, { -21136, 10, -4 }, { -19623, 10, -4 }, { 24238, 10, -4 }, { 21379, 10, -4 }, { -2611, 10, -4 }, { -637, 10, -4 }, { 37111, 10, -4 }, { 34251, 10, -4 }, { 42117, 10, -4 }, { 6464, 10, -4 }, { 10835, 10, -4 }, { 17734, 10, -4 }, { 19911, 10, -4 }, { 246, 10, -3 }, { -1637, 10, -3 }, { -27241, 10, -4 }, { 1944, 10, -4 }, { 375, 10, -4 }, { -9638, 10, -4 }, { -20074, 10, -4 }, { -68, 10, -3 }, { 4795, 10, -4 }, { -12174, 10, -4 }, { -40174, 10, -4 }, { -30103, 10, -4 }, { -40705, 10, -4 }, { -33387, 10, -4 }, { -24134, 10, -4 }, { -29327, 10, -4 }, { -12373, 10, -4 }, { 20757, 10, -4 }, { 15362, 10, -4 }, { 43275, 10, -4 }, { 3815, 10, -3 }, { 52147, 10, -4 }, { 483, 10, -3 }, { 12635, 10, -4 }, { 24884, 10, -4 }, { 28734, 10, -4 } }, z { { 12489, 10, -4 }, { 11156, 10, -4 }, { -1541, 10, -4 }, { -11886, 10, -4 }, { 414, 10, -3 }, { 1274, 10, -4 }, { -11518, 10, -4 }, { 2689, 10, -4 }, { -3783, 10, -4 }, { 19146, 10, -4 }, { 1431, 10, -4 }, { -4973, 10, -4 }, { -5739, 10, -4 }, { -13618, 10, -4 }, { -2776, 10, -4 }, { -5936, 10, -4 }, { -175, 10, -4 }, { 6703, 10, -4 }, { -6598, 10, -4 }, { -569, 10, -4 }, { 5194, 10, -4 }, { 4996, 10, -4 }, { 13448, 10, -4 }, { -13364, 10, -4 }, { 6521, 10, -4 }, { -6711, 10, -4 }, { -385, 10, -4 }, { 5309, 10, -4 }, { 6339, 10, -4 }, { -19671, 10, -4 }, { -1619, 10, -3 }, { -1696, 10, -4 }, { -14609, 10, -4 }, { 23174, 10, -4 }, { 21327, 10, -4 }, { 24804, 10, -4 }, { -548, 10, -4 }, { 12336, 10, -4 }, { -1114, 10, -4 }, { -15777, 10, -4 }, { -18034, 10, -4 }, { -152, 10, -2 }, { -19017, 10, -4 }, { -10599, 10, -4 }, { 46, 10, -4 }, { -812, 10, -4 }, { 9524, 10, -4 }, { 9155, 10, -4 }, { 23779, 10, -4 }, { -23702, 10, -4 }, { 11558, 10, -4 }, { -11937, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034CC4AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 549701, 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 { 30518, 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 { "10670039 82 18336840757701183524", "11059048 146 18055087462551684480", "12107698 1 18336262345591904098", "12403260 363 18335972069979277434", "12788726 201 18408887368674200608", "12925494 130 17977667507218464849", "12978246 48 18335421300805990280", "13402501 40 18270114750911488896", "14251764 38 18265330608130622930", "14363568 33 17615141309084266697", "14790565 3 17692814792507147537", "15961568 22 18340207496179835982", "20715895 44 17829313705874817829", "21049683 118 17027411263251205025", "21864079 5 18338514140962389822", "22749437 52 18265609884358410708", "23558518 356 18191586354507815019", "23559900 14 18053662473869801470", "38570 142 16952557895064689572", "392239 28 18411419557096521960", "463206 1 18050567648978990975", "469060 322 18339093665099719801", "474144 1 17533233083315728084", "5081480 168 16768471867893534174", "5309563 4 18195245752959700787", "532947 4 17836359720341088277", "6004065 56 18124307462096946559", "6036956 94 18044379550352146517", "653340 110 18412262818053898768", "6608658 132 18270115850112179535", "7808743 9 18195528314974762890", "9981440 41 18336539443664306306" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52309, 10, -2 }, { 1182, 10, -2 }, { 508, 10, -2 }, { 132, 10, -2 }, { 8, 10, 0 }, { 301, 10, -2 }, { 18, 10, -2 }, { 189, 10, -2 }, { 4, 10, -1 }, { -366, 10, -2 }, { 21, 10, -2 }, { 12, 10, -2 }, { -21, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1089336, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2984, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 115, 62, 136, 27, 160, 221, 101, 15, 29, 45, 77, 202, 150, 113, 244, 119, 158, 41, 40, 10, 34, 196, 63, 203, 233, 94, 236, 22, 13, 217, 118, 69, 122, 96, 178, 48, 85, 68, 134, 47, 213, 109, 49, 36, 238, 8, 229, 19, 53, 171, 81, 12, 74, 17, 67, 35, 133, 107, 224, 248, 169, 72, 121, 6, 189, 232, 105, 190, 86, 30, 157, 55, 87, 181, 226, 92, 5, 154, 130, 37, 59, 26, 124, 112, 222, 120, 117, 31, 234, 39, 3, 246, 33, 164, 155, 205, 191, 225, 104, 139, 79, 212, 142, 73, 201, 223, 126, 198, 11, 241, 192, 131, 159, 208, 239, 93, 4, 44, 247, 237, 176, 152, 110, 175, 54, 58, 108, 66, 207, 173, 242, 200, 188, 78, 46, 151, 230, 194, 148, 83, 103, 135, 187, 89, 20, 100, 162, 56, 99, 179, 166, 195, 25, 52, 206, 243, 82, 138, 42, 218, 51, 140, 177, 216, 165, 71, 95, 97, 65, 168, 163, 61, 149, 84, 193, 88, 43, 128, 174, 38, 180, 172, 70, 143, 228, 220, 137, 32, 235, 185, 141, 182, 7, 91, 80, 210, 2, 219, 57, 125, 161, 18, 199, 9, 14, 60, 147, 111, 23, 197, 153, 75, 114, 90, 211, 215, 209, 129, 146, 116, 21, 28, 132, 214, 167, 184, 64, 240, 245, 156, 123, 76, 227, 24, 144, 102, 231, 204, 145, 186, 106, 50, 183, 16, 98, 127, 170 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "12 0.18", "13 -0.14", "15 0.2", "16 -0.15", "17 -0.15", "18 0.04", "19 0.23", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.66", "4 -0.57", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.15", "7 0.44", "8 0.57", "9 0.06" } }, { 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 { "6", "1 14 hydrophobe", "1 2 acceptor", "1 4 acceptor", "5 1 4 15 18 19 rings", "6 13 16 17 20 21 22 rings", "6 18 19 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 2 } } }