PC-Compounds ::= { { id { id cid 70640793 }, 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 }, element { f, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 13, 14, 14, 14 }, aid2 { 12, 10, 27, 10, 5, 7, 10, 15, 6, 16, 17, 8, 9, 18, 19, 20, 12, 21, 13, 22, 12, 13, 14, 23, 24, 25, 26 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 15, 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 }, conformers { { x { { -25141, 10, -4 }, { 22607, 10, -4 }, { 29943, 10, -4 }, { 23483, 10, -4 }, { 13354, 10, -4 }, { -961, 10, -4 }, { 36838, 10, -4 }, { -6585, 10, -4 }, { -8576, 10, -4 }, { 25718, 10, -4 }, { -2744, 10, -3 }, { -19824, 10, -4 }, { -21815, 10, -4 }, { -41598, 10, -4 }, { 19466, 10, -4 }, { 14167, 10, -4 }, { 15709, 10, -4 }, { 41313, 10, -4 }, { 35497, 10, -4 }, { 43977, 10, -4 }, { -78, 10, -3 }, { -4301, 10, -4 }, { -27618, 10, -4 }, { -41966, 10, -4 }, { -47167, 10, -4 }, { -46747, 10, -4 }, { 24111, 10, -4 } }, y { { -20205, 10, -4 }, { -13168, 10, -4 }, { -15399, 10, -4 }, { 6686, 10, -4 }, { 9519, 10, -4 }, { 6947, 10, -4 }, { 13792, 10, -4 }, { -5671, 10, -4 }, { 17187, 10, -4 }, { -8324, 10, -4 }, { 2191, 10, -4 }, { -8048, 10, -4 }, { 14808, 10, -4 }, { -315, 10, -4 }, { 10246, 10, -4 }, { 20028, 10, -4 }, { 3699, 10, -4 }, { 10798, 10, -4 }, { 24656, 10, -4 }, { 11301, 10, -4 }, { -13733, 10, -4 }, { 27052, 10, -4 }, { 2288, 10, -3 }, { -7122, 10, -4 }, { -4748, 10, -4 }, { 8935, 10, -4 }, { -22843, 10, -4 } }, z { { 5094, 10, -4 }, { -1555, 10, -3 }, { 581, 10, -3 }, { -2263, 10, -4 }, { 8951, 10, -4 }, { 4951, 10, -4 }, { 52, 10, -4 }, { 6888, 10, -4 }, { -68, 10, -3 }, { -3242, 10, -4 }, { -2436, 10, -4 }, { 3195, 10, -4 }, { -4374, 10, -4 }, { -6396, 10, -4 }, { -11841, 10, -4 }, { 12046, 10, -4 }, { 17961, 10, -4 }, { 9593, 10, -4 }, { 156, 10, -4 }, { -7873, 10, -4 }, { 11287, 10, -4 }, { -2263, 10, -4 }, { -8765, 10, -4 }, { -14963, 10, -4 }, { 1927, 10, -4 }, { -9204, 10, -4 }, { -16154, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435E49900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 270657, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "107287 299 18060142080638870572", "12032990 46 18334859446258659491", "12716758 59 18333729087722180441", "12932764 1 18187942629066104080", "13296908 3 18409173233128762331", "15219456 202 18412265059804897921", "15375358 24 18410850001277697017", "16945 1 18193563272129807033", "17134986 127 17612019387572853029", "17990270 104 18129668491540594814", "18186145 218 18262800653371305885", "200 152 17632294579461910004", "20201158 50 18343021081836764174", "20279233 1 18410855485966621936", "20361792 2 15984818225054601880", "20645476 183 16660363679866850899", "20645477 70 18272650134209151807", "21501502 16 18342742866693070360", "22445834 79 12679195876873283724", "22721475 48 18272092677497607817", "22802520 49 18411139138660608777", "23402539 116 17969210295742054272", "23552423 10 18187085065635808920", "23557571 272 18261966265621177086", "23559900 14 18408879634150335160", "2748010 2 17901093437472606921", "3248919 1 18060139795415588976", "58051976 378 18410572928996107124", "93112 12 18334013882539792716", "9709674 26 18341333314276727446" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2691, 10, -1 }, { 643, 10, -2 }, { 182, 10, -2 }, { 94, 10, -2 }, { 23, 10, -2 }, { 2, 10, -1 }, { -14, 10, -2 }, { 5, 10, -1 }, { -117, 10, -2 }, { -29, 10, -2 }, { 1, 10, -2 }, { -24, 10, -2 }, { 19, 10, -2 }, { 53, 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 { 553293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1566, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 13, 7, 16, 26, 9, 28, 27, 11, 15, 30, 21, 3, 19, 14, 8, 17, 22, 24, 6, 31, 18, 12, 5, 10, 20, 4, 29, 23, 2, 25 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.19", "10 0.66", "11 -0.14", "12 0.19", "13 -0.15", "14 0.14", "2 -0.65", "21 0.15", "22 0.15", "23 0.15", "27 0.5", "3 -0.57", "4 0.06", "5 0.14", "6 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 7 hydrophobe", "3 2 3 10 anion", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 14, 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 } } }