PC-Compound ::= { id { id cid 4227422 }, 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 { o, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 18, 18, 18 }, aid2 { 11, 10, 17, 8, 16, 21, 9, 17, 22, 7, 11, 12, 10, 13, 9, 10, 11, 14, 19, 15, 20, 15, 23, 24, 25, 26, 27, 18, 28, 29, 30 }, order { double, double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 28, 29, 30 }, conformers { { x { { 2053, 10, -4 }, { -10466, 10, -4 }, { 28152, 10, -4 }, { 15728, 10, -4 }, { 22416, 10, -4 }, { -14833, 10, -4 }, { -18054, 10, -4 }, { 6652, 10, -4 }, { 9573, 10, -4 }, { -7533, 10, -4 }, { -838, 10, -4 }, { -24937, 10, -4 }, { -31411, 10, -4 }, { -38227, 10, -4 }, { -4146, 10, -3 }, { 27831, 10, -4 }, { 30856, 10, -4 }, { 44499, 10, -4 }, { -22666, 10, -4 }, { -34199, 10, -4 }, { 1219, 10, -3 }, { 24731, 10, -4 }, { -46058, 10, -4 }, { -5181, 10, -3 }, { 3106, 10, -3 }, { 26452, 10, -4 }, { 35987, 10, -4 }, { 51946, 10, -4 }, { 47209, 10, -4 }, { 44499, 10, -4 } }, y { { 23491, 10, -4 }, { -27594, 10, -4 }, { 9986, 10, -4 }, { -21968, 10, -4 }, { 5406, 10, -4 }, { 7773, 10, -4 }, { -5552, 10, -4 }, { -11744, 10, -4 }, { 1161, 10, -4 }, { -15871, 10, -4 }, { 11767, 10, -4 }, { 17465, 10, -4 }, { -9219, 10, -4 }, { 13774, 10, -4 }, { 452, 10, -4 }, { -22197, 10, -4 }, { 9538, 10, -4 }, { 13333, 10, -4 }, { 27922, 10, -4 }, { -19544, 10, -4 }, { -3092, 10, -3 }, { 8148, 10, -4 }, { 21296, 10, -4 }, { -2413, 10, -4 }, { -32593, 10, -4 }, { -18107, 10, -4 }, { -17024, 10, -4 }, { 1155, 10, -3 }, { 7391, 10, -4 }, { 23934, 10, -4 } }, z { { 5965, 10, -4 }, { -3388, 10, -4 }, { -16657, 10, -4 }, { 451, 10, -4 }, { 5473, 10, -4 }, { 1619, 10, -4 }, { -838, 10, -4 }, { 1008, 10, -4 }, { 3353, 10, -4 }, { -1248, 10, -4 }, { 3826, 10, -4 }, { 1997, 10, -4 }, { -2928, 10, -4 }, { -81, 10, -4 }, { -2543, 10, -4 }, { 8209, 10, -4 }, { -4676, 10, -4 }, { 46, 10, -3 }, { 3896, 10, -4 }, { -4864, 10, -4 }, { -2795, 10, -4 }, { 14991, 10, -4 }, { 217, 10, -4 }, { -4163, 10, -4 }, { 9452, 10, -4 }, { 18275, 10, -4 }, { 3086, 10, -4 }, { -7347, 10, -4 }, { 9234, 10, -4 }, { 3127, 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 "0040815E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 741527, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40618, 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 { "10967382 1 18412258445898004067", "10980938 120 18410855443027556923", "12236239 1 17895186762408718720", "12403814 3 17748818644436318309", "12644460 14 18188780435388290922", "13140716 1 17907300206069775315", "13221675 6 18341333387407072903", "13380535 76 18408603677531554954", "14181834 199 18190184494757791798", "14897335 6 18409446994565683858", "15196674 1 18411416172983857665", "15536298 74 18341892948773845866", "15775835 57 18410576188591168701", "16945 1 18268140032285988611", "1813 80 17461138982303651866", "18186145 218 18336550395746021173", "19591789 44 17906176500965463387", "20645476 183 18261398883282780983", "20739085 24 18049188608285287993", "21267235 1 18339647741402930035", "21501502 16 18339357470649298995", "21524375 3 18261110798319564602", "2255824 54 18042126470780222098", "2334 1 18412542081232812531", "23366157 5 18041563525369616322", "23402539 116 18272083946472998356", "23463225 33 18338230440955119507", "23559900 14 18200880673423643212", "2748010 2 18340764832637420307", "335352 9 17835518220083186071", "34934 24 18343297102194433452", "350125 39 18194121811310389144", "474 4 17749394792908324196", "5104073 3 18337674114400380169", "537710 114 18412262818090549217", "53812653 166 18271802453725490401", "58051976 378 18412261727068869789", "7364860 26 18341049602070526198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34286, 10, -2 }, { 686, 10, -2 }, { 261, 10, -2 }, { 83, 10, -2 }, { 46, 10, -2 }, { 107, 10, -2 }, { 16, 10, -2 }, { -235, 10, -2 }, { 66, 10, -2 }, { 73, 10, -2 }, { -18, 10, -2 }, { 47, 10, -2 }, { -11, 10, -2 }, { -74, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 743229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1862, 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, 4, 2, 5, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "24", "1 -0.57", "10 0.47", "11 0.47", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.37", "17 0.57", "18 0.06", "19 0.15", "2 -0.57", "20 0.15", "21 0.4", "22 0.37", "23 0.15", "24 0.15", "3 -0.57", "4 -0.87", "5 -0.54", "6 0.09", "7 0.09", "8 0.11", "9 0.12" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 donor", "6 6 7 12 13 14 15 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 18, 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 19 } }