PC-Compounds ::= { { id { id cid 23724570 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14 }, aid2 { 13, 15, 31, 15, 16, 32, 16, 11, 13, 26, 10, 29, 30, 9, 10, 17, 18, 13, 19, 20, 15, 21, 12, 22, 23, 14, 24, 25, 16, 27, 28 }, order { double, single, single, double, 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, single } }, stereo { tetrahedral { center 10, above 7, top 8, bottom 15, below 21, parity clockwise, 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 }, conformers { { x { { 1498, 10, -4 }, { 32236, 10, -4 }, { 37914, 10, -4 }, { -4643, 10, -3 }, { -49795, 10, -4 }, { -8965, 10, -4 }, { 49406, 10, -4 }, { 25879, 10, -4 }, { 13969, 10, -4 }, { 38506, 10, -4 }, { -2185, 10, -3 }, { -3132, 10, -3 }, { 1719, 10, -4 }, { -34713, 10, -4 }, { 36379, 10, -4 }, { -44435, 10, -4 }, { 27978, 10, -4 }, { 23056, 10, -4 }, { 16615, 10, -4 }, { 11109, 10, -4 }, { 41664, 10, -4 }, { -2615, 10, -3 }, { -20396, 10, -4 }, { -2693, 10, -3 }, { -40594, 10, -4 }, { -7817, 10, -4 }, { -39184, 10, -4 }, { -25569, 10, -4 }, { 51307, 10, -4 }, { 46508, 10, -4 }, { 30749, 10, -4 }, { -52642, 10, -4 } }, y { { 21486, 10, -4 }, { -17669, 10, -4 }, { -21286, 10, -4 }, { -23686, 10, -4 }, { -7716, 10, -4 }, { 12677, 10, -4 }, { 3756, 10, -4 }, { 867, 10, -3 }, { 6758, 10, -4 }, { 1453, 10, -4 }, { 18887, 10, -4 }, { 10308, 10, -4 }, { 14536, 10, -4 }, { -3227, 10, -4 }, { -13564, 10, -4 }, { -11382, 10, -4 }, { 194, 10, -2 }, { 5085, 10, -4 }, { 1007, 10, -3 }, { -3807, 10, -4 }, { 5064, 10, -4 }, { 20722, 10, -4 }, { 28583, 10, -4 }, { 8637, 10, -4 }, { 15937, 10, -4 }, { 6652, 10, -4 }, { -1663, 10, -4 }, { -9152, 10, -4 }, { 13755, 10, -4 }, { 908, 10, -4 }, { -27361, 10, -4 }, { -29069, 10, -4 } }, z { { -9273, 10, -4 }, { 13669, 10, -4 }, { -7982, 10, -4 }, { 2575, 10, -4 }, { -13203, 10, -4 }, { 9501, 10, -4 }, { -874, 10, -3 }, { -4063, 10, -4 }, { 535, 10, -3 }, { 773, 10, -4 }, { 7482, 10, -4 }, { -897, 10, -4 }, { 848, 10, -4 }, { 5401, 10, -4 }, { 1399, 10, -4 }, { -2839, 10, -4 }, { -5086, 10, -4 }, { -1406, 10, -3 }, { 1546, 10, -3 }, { 5843, 10, -4 }, { 1062, 10, -3 }, { 17384, 10, -4 }, { 2595, 10, -4 }, { -10817, 10, -4 }, { -2533, 10, -4 }, { 17601, 10, -4 }, { 15281, 10, -4 }, { 6558, 10, -4 }, { -9356, 10, -4 }, { -18094, 10, -4 }, { 13971, 10, -4 }, { -278, 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 "016A021A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 102849, 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 { 50865, 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 { "11046707 91 18343865515531086041", "11159736 12 18336541621191210346", "122479 349 9655569725358751408", "12410352 35 18409441458237080747", "12596602 18 16056596594594383643", "13167823 11 18412266116398566193", "13255334 9 18271251499816414198", "13887833 79 16588575427491393103", "13911882 115 17775012258758847846", "14123255 52 9151184146911187721", "14123260 362 11963387414949071277", "1420 369 18343585161619889331", "14251710 61 18413953888480378299", "14576447 43 18335422395779635448", "15239154 128 8790592711058438818", "15342816 4 18335143064112788532", "15352361 1 18412263965015654659", "1798214 20 18335414681944499331", "18915474 69 18408325471167121464", "193927 3 18343308063003824399", "20261772 1 17489583484830295327", "20281475 54 18340489963273250120", "20403669 9 18272373074949509711", "20621476 21 17488479481299919246", "20645477 56 8286200582759940241", "20645477 70 18261677076856952561", "20671657 53 18334859458954203045", "20871999 31 18113052727524759133", "21054139 6 18334581257027109598", "21673915 165 18343021086168921110", "22485316 2 18336829693238122648", "22620623 9 17531802425150679949", "23403322 49 18412543241274779059", "23503958 8 18202004278857633553", "235170 7 16443346481238945315", "23559900 14 18342448266317759737", "27216 239 10015864297756884141", "351380 3 18272373104877046151", "4259306 186 18340762728282683215" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28996, 10, -2 }, { 1144, 10, -2 }, { 24, 10, -1 }, { 103, 10, -2 }, { 291, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 741, 10, -2 }, { -214, 10, -2 }, { 69, 10, -2 }, { 7, 10, -2 }, { -3, 10, -2 }, { 7, 10, -2 }, { -7, 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 { 556185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1753, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 93, 139, 161, 153, 89, 30, 12, 40, 29, 69, 41, 50, 21, 61, 92, 117, 49, 101, 58, 34, 94, 46, 22, 62, 121, 88, 99, 119, 156, 67, 160, 155, 70, 106, 96, 110, 137, 27, 33, 104, 3, 55, 130, 81, 86, 48, 105, 6, 4, 154, 142, 85, 64, 128, 159, 116, 77, 91, 158, 8, 84, 5, 125, 43, 31, 126, 2, 162, 163, 107, 66, 144, 124, 56, 15, 97, 47, 103, 35, 26, 150, 36, 109, 78, 79, 37, 82, 83, 138, 45, 95, 63, 17, 65, 140, 80, 73, 134, 24, 54, 111, 11, 133, 136, 148, 157, 20, 90, 118, 87, 100, 131, 53, 120, 52, 108, 149, 23, 59, 42, 113, 147, 75, 123, 7, 71, 39, 143, 44, 38, 152, 9, 151, 68, 114, 14, 13, 74, 145, 18, 127, 51, 60, 135, 122, 57, 129, 28, 32, 16, 141, 132, 112, 76, 102, 10, 19, 72, 146, 25, 115, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.57", "10 0.33", "11 0.3", "13 0.57", "14 0.06", "15 0.66", "16 0.66", "2 -0.65", "26 0.37", "29 0.36", "3 -0.57", "30 0.36", "31 0.5", "32 0.5", "4 -0.65", "5 -0.57", "6 -0.73", "7 -0.99", "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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "3 2 3 15 anion", "3 4 5 16 anion" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }