PC-Compounds ::= { { id { id cid 59881069 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 8, 9, 5, 10, 12, 22, 12, 23, 7, 8, 16, 9, 10, 13, 11, 12, 14, 15, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 9, bottom 10, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 11, below 12, 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 }, conformers { { x { { 9765, 10, -4 }, { -32677, 10, -4 }, { 32716, 10, -4 }, { 17401, 10, -4 }, { -45489, 10, -4 }, { 1222, 10, -4 }, { -9177, 10, -4 }, { 13756, 10, -4 }, { -803, 10, -3 }, { -22991, 10, -4 }, { 22338, 10, -4 }, { 21166, 10, -4 }, { -7513, 10, -4 }, { -12994, 10, -4 }, { -12018, 10, -4 }, { -1585, 10, -4 }, { -25089, 10, -4 }, { -23655, 10, -4 }, { 17032, 10, -4 }, { 31684, 10, -4 }, { 25153, 10, -4 }, { 37727, 10, -4 }, { -47841, 10, -4 } }, y { { -15664, 10, -4 }, { 1601, 10, -4 }, { 342, 10, -3 }, { 19473, 10, -4 }, { 3963, 10, -4 }, { 1939, 10, -4 }, { 711, 10, -4 }, { -3428, 10, -4 }, { -13239, 10, -4 }, { 3053, 10, -4 }, { -9681, 10, -4 }, { 7852, 10, -4 }, { 8231, 10, -4 }, { -13942, 10, -4 }, { -21, 10, -1 }, { -374, 10, -3 }, { -4159, 10, -4 }, { 13168, 10, -4 }, { -17728, 10, -4 }, { -13883, 10, -4 }, { -2193, 10, -4 }, { 10667, 10, -4 }, { -542, 10, -3 } }, z { { 8778, 10, -4 }, { 5085, 10, -4 }, { 8042, 10, -4 }, { 281, 10, -3 }, { -1381, 10, -4 }, { -9529, 10, -4 }, { 874, 10, -4 }, { -4025, 10, -4 }, { 6969, 10, -4 }, { -5144, 10, -4 }, { -14978, 10, -4 }, { 25, 10, -2 }, { 8714, 10, -4 }, { 16688, 10, -4 }, { 352, 10, -4 }, { -17531, 10, -4 }, { -13141, 10, -4 }, { -9327, 10, -4 }, { -20211, 10, -4 }, { -11073, 10, -4 }, { -22488, 10, -4 }, { 12355, 10, -4 }, { -2383, 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 "0391B66D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 141828, 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 { 30502, 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 { "10219947 1 17095520694983483589", "10857977 72 17168150052727739659", "12423570 1 10658406922686409750", "12932764 1 18334575703344102807", "14344429 50 18261111872425443924", "15775835 57 18113616806732475226", "16945 1 18334295357469095518", "170605 34 18271804652711634017", "18186145 218 18341900645539700713", "21040471 1 17894636967227948882", "230 275 18408039606565133161", "23235685 24 17458350744615035463", "23402539 116 18342161289371176941", "23552423 10 12318645153579905812", "3248919 1 17632290160336162447", "5084963 1 17023465235549693383", "5337951 7 18340498810937275038", "53812653 166 18260547831239106258", "7364860 26 18264482897408669651" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22235, 10, -2 }, { 535, 10, -2 }, { 145, 10, -2 }, { 109, 10, -2 }, { 611, 10, -2 }, { 11, 10, -2 }, { -31, 10, -2 }, { -134, 10, -2 }, { 13, 10, -2 }, { -73, 10, -2 }, { 37, 10, -2 }, { -69, 10, -2 }, { 2, 10, -1 }, { 46, 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 { 428771, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1373, 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, 39, 58, 23, 17, 16, 43, 26, 15, 10, 21, 59, 11, 42, 36, 3, 44, 47, 48, 13, 33, 24, 6, 18, 66, 35, 2, 34, 51, 62, 20, 19, 54, 12, 37, 52, 25, 22, 67, 27, 32, 57, 46, 28, 65, 38, 9, 31, 7, 40, 29, 64, 14, 60, 56, 61, 4, 5, 49, 8, 63, 45, 41, 53, 30, 50, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.46", "10 0.28", "12 0.66", "16 0.36", "2 -0.28", "22 0.5", "23 0.4", "3 -0.65", "4 -0.57", "5 -0.4", "6 -0.9", "7 0.27", "8 0.56", "9 0.23" } }, { 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 { 4, 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 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "3 3 4 12 anion", "5 1 6 7 8 9 rings" } } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }