PC-Compound ::= { id { id cid 3600217 }, 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 { cl, cl, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 8, 9, 10, 10, 11, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20 }, aid2 { 15, 21, 8, 9, 7, 7, 10, 16, 23, 11, 12, 13, 11, 14, 12, 13, 15, 15, 22, 17, 18, 19, 24, 20, 25, 21, 26, 21, 27 }, order { single, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { -16763, 10, -4 }, { 64304, 10, -4 }, { -47376, 10, -4 }, { -26194, 10, -4 }, { -4587, 10, -4 }, { 8699, 10, -4 }, { -15356, 10, -4 }, { -39552, 10, -4 }, { -39936, 10, -4 }, { -3831, 10, -4 }, { -15277, 10, -4 }, { -27103, 10, -4 }, { -27347, 10, -4 }, { -407, 10, -3 }, { -15774, 10, -4 }, { 21851, 10, -4 }, { 32425, 10, -4 }, { 2456, 10, -3 }, { 45525, 10, -4 }, { 37659, 10, -4 }, { 48142, 10, -4 }, { 5093, 10, -4 }, { 8004, 10, -4 }, { 30531, 10, -4 }, { 16644, 10, -4 }, { 53594, 10, -4 }, { 39557, 10, -4 } }, y { { -36797, 10, -4 }, { -8901, 10, -4 }, { -5212, 10, -4 }, { 29472, 10, -4 }, { 2997, 10, -3 }, { 8382, 10, -4 }, { 23623, 10, -4 }, { 6204, 10, -4 }, { -16629, 10, -4 }, { 1854, 10, -4 }, { 9538, 10, -4 }, { 2044, 10, -4 }, { -1247, 10, -3 }, { -12279, 10, -4 }, { -19963, 10, -4 }, { 4292, 10, -4 }, { 9325, 10, -4 }, { -4872, 10, -4 }, { 5251, 10, -4 }, { -8946, 10, -4 }, { -3885, 10, -4 }, { -17629, 10, -4 }, { 17478, 10, -4 }, { 16445, 10, -4 }, { -8799, 10, -4 }, { 9278, 10, -4 }, { -16028, 10, -4 } }, z { { 4637, 10, -4 }, { -5879, 10, -4 }, { -392, 10, -3 }, { -3471, 10, -4 }, { 375, 10, -4 }, { 4852, 10, -4 }, { -952, 10, -4 }, { -3616, 10, -4 }, { -148, 10, -3 }, { 3229, 10, -4 }, { 427, 10, -4 }, { -975, 10, -4 }, { 383, 10, -4 }, { 4552, 10, -4 }, { 3189, 10, -4 }, { 2316, 10, -4 }, { 9983, 10, -4 }, { -7913, 10, -4 }, { 7456, 10, -4 }, { -10439, 10, -4 }, { -2755, 10, -4 }, { 7039, 10, -4 }, { 9314, 10, -4 }, { 1798, 10, -3 }, { -1424, 10, -3 }, { 13525, 10, -4 }, { -18464, 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 "0036EF5900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 837054, 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 { 51009, 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 { "10 15 18058997485657020762", "10366900 7 18202849859582224142", "10693767 8 18129639981912610559", "11680986 33 17906728451686663089", "12173636 292 18264764368285150181", "12236239 1 17312820468453304410", "12403259 415 18060131034225851608", "12788726 201 18335135367146337664", "13140716 1 18120940761507608243", "13402501 40 18273216400246687974", "13544592 145 18343018917078314666", "14115302 16 18114465664153311182", "14386348 63 18201722872974926006", "14790565 3 18051698746282285865", "15042514 8 18263649618393430947", "15375358 24 18272932756253463902", "15961568 22 18189331446061681748", "16752209 62 18334005073487976873", "17870717 6 18341065042462189974", "19141452 34 17988644155268214183", "200 152 17560804372110210230", "20374829 77 18413669127685121446", "20510252 161 18342173336949952649", "20871999 31 18410295778961727748", "21065201 7 18410006620689094186", "21267235 1 18337114552991726603", "22122407 14 15140972711938560821", "2297311 6 18410581694865706422", "23402539 116 18412257337532704335", "23557571 272 18343305847164878356", "23559900 14 18340203085617882800", "2748010 2 18049151474197960913", "283562 15 18339922619953173081", "3004659 81 18187363259763862102", "335352 9 18410292519524447645", "4214541 1 18411983521031509648", "5104073 3 18202279165997837416", "559249 180 18190738636134403946", "59755656 215 18338233765207293119", "59755656 520 17983868786773569329", "81228 2 18410022043278681993", "9709674 26 18341894147064440226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39838, 10, -2 }, { 106, 10, -1 }, { 296, 10, -2 }, { 84, 10, -2 }, { 1191, 10, -2 }, { 17, 10, -2 }, { -1, 10, -2 }, { 251, 10, -2 }, { 185, 10, -2 }, { -343, 10, -2 }, { -22, 10, -2 }, { 63, 10, -2 }, { 7, 10, -2 }, { 103, 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 { 856768, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2212, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "27", "1 -0.18", "10 0.1", "11 0.13", "12 0.29", "13 0.29", "14 -0.15", "15 0.18", "16 0.1", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.18", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.24", "4 -0.52", "5 -0.52", "6 -0.6", "7 0.91", "8 -0.41", "9 -0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 8 acceptor", "1 9 acceptor", "5 3 8 9 12 13 rings", "6 10 11 12 13 14 15 rings", "6 16 17 18 19 20 21 rings" } } }, count { heavy-atom 21, 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 2 } }