PC-Compounds ::= { { id { id cid 66878742 }, 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 }, element { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 5, 9, 18, 7, 9, 13, 9, 11, 11, 10, 30, 31, 10, 19, 20, 11, 12, 21, 22, 23, 24, 14, 15, 25, 26, 27, 16, 28, 17, 29, 18, 32, 18, 33 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 20839, 10, -4 }, { -48642, 10, -4 }, { 33617, 10, -4 }, { 12063, 10, -4 }, { 5705, 10, -4 }, { 30947, 10, -4 }, { 3527, 10, -3 }, { -10144, 10, -4 }, { 22491, 10, -4 }, { 29472, 10, -4 }, { 3003, 10, -4 }, { -2036, 10, -3 }, { 44866, 10, -4 }, { -19506, 10, -4 }, { -30769, 10, -4 }, { -29059, 10, -4 }, { -40324, 10, -4 }, { -3947, 10, -3 }, { 45882, 10, -4 }, { 30282, 10, -4 }, { -8155, 10, -4 }, { -14097, 10, -4 }, { 18857, 10, -4 }, { 34597, 10, -4 }, { 52734, 10, -4 }, { 41516, 10, -4 }, { 49412, 10, -4 }, { -11459, 10, -4 }, { -31547, 10, -4 }, { 25909, 10, -4 }, { 26584, 10, -4 }, { -28398, 10, -4 }, { -48426, 10, -4 } }, y { { 23166, 10, -4 }, { -18198, 10, -4 }, { 726, 10, -4 }, { 5646, 10, -4 }, { 26266, 10, -4 }, { -36142, 10, -4 }, { -12096, 10, -4 }, { 15598, 10, -4 }, { 8366, 10, -4 }, { -23419, 10, -4 }, { 15997, 10, -4 }, { 6633, 10, -4 }, { 4629, 10, -4 }, { -7172, 10, -4 }, { 12048, 10, -4 }, { -15562, 10, -4 }, { 3659, 10, -4 }, { -10146, 10, -4 }, { -13901, 10, -4 }, { -11587, 10, -4 }, { 12329, 10, -4 }, { 25798, 10, -4 }, { -21637, 10, -4 }, { -24004, 10, -4 }, { -2997, 10, -4 }, { 5783, 10, -4 }, { 13963, 10, -4 }, { -11525, 10, -4 }, { 22782, 10, -4 }, { -35821, 10, -4 }, { -43529, 10, -4 }, { -2631, 10, -3 }, { 787, 10, -3 } }, z { { 9243, 10, -4 }, { 10336, 10, -4 }, { 2032, 10, -4 }, { -6823, 10, -4 }, { 2807, 10, -4 }, { -3705, 10, -4 }, { -5126, 10, -4 }, { -12781, 10, -4 }, { 713, 10, -4 }, { 3251, 10, -4 }, { -5252, 10, -4 }, { -6648, 10, -4 }, { 10781, 10, -4 }, { -8454, 10, -4 }, { 896, 10, -4 }, { -2721, 10, -4 }, { 663, 10, -3 }, { 4821, 10, -4 }, { -7259, 10, -4 }, { -14894, 10, -4 }, { -23075, 10, -4 }, { -13748, 10, -4 }, { 5315, 10, -4 }, { 12917, 10, -4 }, { 1083, 10, -3 }, { 21146, 10, -4 }, { 7293, 10, -4 }, { -14322, 10, -4 }, { 2406, 10, -4 }, { -1256, 10, -3 }, { 1796, 10, -4 }, { -4127, 10, -4 }, { 12508, 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 "03FC7D1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 338371, 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 { 30686, 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 { "114674 6 18334012821620256138", "117890 22 18410296899726678415", "12006461 19 18333735736389719633", "12251169 10 18201718504671452285", "12506688 2 18339920412070781964", "12553582 1 18411693301237458734", "12596602 18 17060059301762428899", "12892183 10 18201721760267225185", "13533116 47 18342458201230709939", "13583140 156 17988070192844773857", "13911882 115 18410016542037563834", "14251705 54 18337951186666645278", "14251731 5 18337394825061336550", "14252887 29 18413387635934502736", "14790565 3 18195809794231305132", "14866123 147 17188976718022815795", "15375462 189 18342172280487996916", "15422964 175 18409722933440631764", "17804303 29 18411428314745926261", "17834074 16 18409446981448582484", "1813 80 17313111838755279141", "18186145 218 10737287892396515908", "20281475 54 18335144167656016348", "20291156 8 18337391526505009902", "20645477 56 10951775200874060421", "20645477 70 18190723414300347573", "21065199 12 18341330080388198505", "21279426 13 18119801410064277893", "21673915 165 18339919432433636286", "221490 88 18266737983668602782", "2255824 54 18191309488305495004", "23466295 7 17690855458137776134", "23559900 14 18408034117850695284", "3737641 26 18270408179072678798", "7097593 13 18200876291781365933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34708, 10, -2 }, { 906, 10, -2 }, { 313, 10, -2 }, { 104, 10, -2 }, { 222, 10, -2 }, { 163, 10, -2 }, { -1, 10, -2 }, { 473, 10, -2 }, { 294, 10, -2 }, { -245, 10, -2 }, { 11, 10, -2 }, { 18, 10, -2 }, { -17, 10, -2 }, { 107, 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 { 710447, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 103, 169, 213, 221, 154, 164, 258, 238, 205, 228, 107, 192, 201, 222, 41, 197, 173, 119, 38, 155, 115, 29, 100, 63, 72, 227, 127, 229, 203, 80, 19, 239, 252, 181, 158, 246, 166, 143, 111, 88, 131, 223, 95, 217, 216, 257, 245, 250, 241, 15, 215, 5, 137, 96, 251, 150, 249, 191, 6, 40, 212, 149, 159, 25, 259, 219, 140, 236, 214, 53, 248, 70, 234, 207, 75, 200, 240, 226, 74, 224, 209, 62, 198, 208, 160, 170, 168, 189, 106, 172, 86, 194, 142, 175, 193, 128, 129, 65, 144, 125, 138, 220, 244, 178, 24, 39, 146, 94, 243, 3, 76, 7, 120, 255, 114, 230, 16, 55, 48, 242, 161, 97, 132, 182, 206, 10, 105, 210, 165, 157, 68, 73, 21, 190, 225, 109, 79, 218, 54, 117, 152, 231, 113, 20, 185, 37, 247, 44, 9, 156, 43, 61, 145, 151, 130, 32, 64, 171, 196, 233, 126, 134, 163, 180, 99, 22, 101, 23, 78, 83, 237, 177, 89, 51, 57, 49, 256, 31, 77, 121, 59, 204, 26, 60, 17, 46, 122, 69, 85, 135, 98, 52, 84, 90, 254, 67, 56, 232, 11, 14, 235, 66, 87, 28, 167, 93, 4, 102, 176, 199, 186, 253, 47, 148, 108, 153, 27, 45, 116, 13, 188, 104, 81, 30, 92, 147, 2, 110, 8, 124, 34, 184, 35, 82, 133, 118, 123, 33, 162, 36, 18, 91, 174, 202, 211, 179, 183, 112, 12, 50, 141, 71, 187, 139, 195, 136, 42, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 0.27", "11 0.34", "12 -0.14", "13 0.37", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.19", "2 -0.19", "28 0.15", "29 0.15", "3 -0.82", "30 0.36", "31 0.36", "32 0.15", "33 0.15", "4 -0.57", "5 -0.51", "6 -0.99", "7 0.37", "8 0.32", "9 0.46" } }, { 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 { 5, 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 6 cation", "1 6 donor", "3 3 4 9 cation", "3 4 5 11 cation", "5 1 4 5 9 11 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 18, 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 1 } } }