PC-Compounds ::= { { id { id cid 4961662 }, 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 }, element { cl, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19 }, aid2 { 16, 10, 17, 11, 19, 12, 6, 7, 12, 9, 8, 10, 20, 9, 21, 22, 11, 13, 14, 16, 15, 23, 18, 24, 17, 25, 26, 27, 28, 19, 29, 30 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 20, 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 }, conformers { { x { { 13397, 10, -4 }, { 33449, 10, -4 }, { -33002, 10, -4 }, { 26423, 10, -4 }, { 6014, 10, -4 }, { -6783, 10, -4 }, { 8694, 10, -4 }, { -5063, 10, -4 }, { -1317, 10, -3 }, { 18541, 10, -4 }, { -27141, 10, -4 }, { 14962, 10, -4 }, { 17255, 10, -4 }, { -36169, 10, -4 }, { 28679, 10, -4 }, { 9811, 10, -4 }, { 38249, 10, -4 }, { -48296, 10, -4 }, { -45851, 10, -4 }, { 12727, 10, -4 }, { -5706, 10, -4 }, { -8887, 10, -4 }, { 8579, 10, -4 }, { -3428, 10, -3 }, { 29821, 10, -4 }, { -878, 10, -4 }, { 15194, 10, -4 }, { 47829, 10, -4 }, { -57646, 10, -4 }, { -51875, 10, -4 } }, y { { -31984, 10, -4 }, { 1636, 10, -3 }, { 13671, 10, -4 }, { -19557, 10, -4 }, { -9633, 10, -4 }, { -11069, 10, -4 }, { 3677, 10, -4 }, { 10134, 10, -4 }, { -112, 10, -4 }, { 11203, 10, -4 }, { 1969, 10, -4 }, { -20168, 10, -4 }, { 14743, 10, -4 }, { -5967, 10, -4 }, { 21793, 10, -4 }, { -32933, 10, -4 }, { 23366, 10, -4 }, { 1316, 10, -4 }, { 13192, 10, -4 }, { 2446, 10, -4 }, { 20004, 10, -4 }, { 10707, 10, -4 }, { 12419, 10, -4 }, { -15787, 10, -4 }, { 25519, 10, -4 }, { -34539, 10, -4 }, { -41446, 10, -4 }, { 28293, 10, -4 }, { -1709, 10, -4 }, { 21879, 10, -4 } }, z { { -17949, 10, -4 }, { 8955, 10, -4 }, { 4158, 10, -4 }, { 991, 10, -3 }, { 5622, 10, -4 }, { 1122, 10, -4 }, { 1106, 10, -3 }, { 1152, 10, -3 }, { 3969, 10, -4 }, { 2317, 10, -4 }, { 439, 10, -4 }, { 5439, 10, -4 }, { -10923, 10, -4 }, { -6301, 10, -4 }, { -15697, 10, -4 }, { -748, 10, -4 }, { -5914, 10, -4 }, { -6736, 10, -4 }, { -242, 10, -4 }, { 21188, 10, -4 }, { 6861, 10, -4 }, { 21767, 10, -4 }, { -16966, 10, -4 }, { -10406, 10, -4 }, { -25793, 10, -4 }, { 796, 10, -4 }, { 3524, 10, -4 }, { -6788, 10, -4 }, { -11223, 10, -4 }, { 1975, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "004BB57E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 268531, 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 { 30448, 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 { "11725454 13 16843015762817496584", "12173636 292 17902795502435654852", "12500047 106 18124319569620335556", "12616999 72 18411414038353495721", "12824470 246 13181927781944032876", "133893 2 18191610578444806120", "13681431 1 18123202211917927162", "13836976 161 18412537712924271806", "14004458 79 17333368399256372806", "14181834 199 18336830779901407938", "14251757 17 16414372219395271501", "14863182 85 17846207817925924798", "15163728 17 17751388228664009180", "15475509 35 12463285981851029165", "15502722 9 18408890615991320715", "15852999 172 18127991886769423884", "15906896 17 17682404998308088898", "16752209 62 17977944919144914354", "167882 2 18334021592660151894", "17134986 127 18261680392978017012", "1813 80 17980205179638309063", "18186145 218 17677046837891238961", "19784866 34 18341335586441333049", "20567600 347 18342458191854967623", "20645476 183 18118405283261864964", "20645477 70 18340761551562162943", "20671657 53 17975693892230267475", "21421566 26 16759759273346345454", "21524375 3 18042680783343122152", "2255824 54 18263360304921907595", "23114952 82 18336830775690772101", "23366157 5 18189053114224889491", "23419403 2 17315049105540316670", "23559900 14 18127681648217643531", "23598288 3 17609218205907309434", "26353 1 17690864271151724726", "298252 57 18189898802033545376", "3060560 45 18335701684718427380", "3071541 37 18408884044390697217", "312423 11 18200884955236563993", "394222 165 18260821639968206656", "4280585 95 17982458087975927150", "474 4 18040712588947063433", "6443956 14 18198061370415715760", "7364860 26 18342174414917879546", "81228 2 16971961169010544802", "81539 233 18333729138987422751", "8272917 22 18410293571390378237", "84936 182 18342738515870315280", "84936 31 18342166722652610158", "9999458 23 16298379171936198800" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37503, 10, -2 }, { 767, 10, -2 }, { 345, 10, -2 }, { 134, 10, -2 }, { 85, 10, -1 }, { 356, 10, -2 }, { -35, 10, -2 }, { -55, 10, -1 }, { -16, 10, -1 }, { -338, 10, -2 }, { -106, 10, -2 }, { -96, 10, -2 }, { 1, 10, -1 }, { -67, 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 { 78878, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2148, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 24, 86, 78, 123, 81, 118, 112, 98, 108, 115, 105, 104, 90, 116, 103, 68, 102, 66, 100, 114, 69, 95, 75, 122, 52, 83, 45, 11, 29, 110, 92, 120, 44, 111, 74, 109, 96, 64, 47, 48, 70, 107, 15, 7, 91, 124, 80, 73, 93, 117, 22, 88, 51, 121, 106, 6, 97, 57, 79, 77, 99, 54, 71, 38, 101, 62, 30, 21, 119, 65, 16, 87, 82, 40, 113, 56, 67, 23, 59, 50, 84, 53, 60, 39, 58, 89, 12, 25, 14, 26, 35, 43, 61, 63, 19, 8, 2, 20, 85, 32, 49, 55, 10, 37, 5, 94, 36, 4, 13, 42, 41, 28, 46, 72, 33, 18, 3, 76, 34, 31, 9, 17, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.29", "10 -0.14", "11 0.05", "12 0.57", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.35", "17 -0.11", "18 -0.15", "19 -0.01", "2 -0.08", "23 0.15", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.28", "30 0.15", "4 -0.57", "5 -0.3", "6 -0.51", "7 0.48", "8 0.06", "9 0.47" } }, { 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 { 46, 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 { "6", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 2 10 13 15 17 rings", "5 3 11 14 18 19 rings", "5 5 6 7 8 9 rings" } } }, count { heavy-atom 19, 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 } } }