PC-Compounds ::= { { id { id cid 12163881 }, 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 }, element { o, o, o, o, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 14, 31, 12, 7, 7, 6, 11, 28, 9, 18, 10, 12, 14, 10, 13, 21, 16, 17, 15, 15, 22, 23, 24, 25, 19, 26, 20, 27, 19, 20, 29, 30 }, order { single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 9, rtop 13, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { 52567, 10, -4 }, { 57607, 10, -4 }, { -62134, 10, -4 }, { -61721, 10, -4 }, { -896, 10, -4 }, { 6035, 10, -4 }, { -55968, 10, -4 }, { 36409, 10, -4 }, { 18432, 10, -4 }, { 23669, 10, -4 }, { -14655, 10, -4 }, { 45861, 10, -4 }, { 27929, 10, -4 }, { 41809, 10, -4 }, { 40643, 10, -4 }, { -21785, 10, -4 }, { -21317, 10, -4 }, { -4205, 10, -3 }, { -35451, 10, -4 }, { -34983, 10, -4 }, { 17307, 10, -4 }, { 24224, 10, -4 }, { 34128, 10, -4 }, { 45774, 10, -4 }, { 47549, 10, -4 }, { -16758, 10, -4 }, { -16134, 10, -4 }, { 2702, 10, -4 }, { -40632, 10, -4 }, { -39799, 10, -4 }, { 49073, 10, -4 } }, y { { -23901, 10, -4 }, { 3239, 10, -4 }, { -12399, 10, -4 }, { 9233, 10, -4 }, { -666, 10, -4 }, { 10845, 10, -4 }, { -1491, 10, -4 }, { -6583, 10, -4 }, { 9166, 10, -4 }, { -4405, 10, -4 }, { -867, 10, -4 }, { 4838, 10, -4 }, { 20435, 10, -4 }, { -20266, 10, -4 }, { 18391, 10, -4 }, { -12877, 10, -4 }, { 10937, 10, -4 }, { -1277, 10, -4 }, { -13081, 10, -4 }, { 10732, 10, -4 }, { -13162, 10, -4 }, { 30432, 10, -4 }, { -28025, 10, -4 }, { -20765, 10, -4 }, { 26701, 10, -4 }, { -22151, 10, -4 }, { 20472, 10, -4 }, { -8597, 10, -4 }, { -2262, 10, -3 }, { 20118, 10, -4 }, { -23205, 10, -4 } }, z { { -3399, 10, -4 }, { 7201, 10, -4 }, { 314, 10, -3 }, { 6847, 10, -4 }, { -7375, 10, -4 }, { -678, 10, -3 }, { 3789, 10, -4 }, { 2792, 10, -4 }, { -3439, 10, -4 }, { -698, 10, -4 }, { -4604, 10, -4 }, { 4032, 10, -4 }, { -2163, 10, -4 }, { 5589, 10, -4 }, { 1306, 10, -4 }, { -522, 10, -3 }, { -1177, 10, -4 }, { 982, 10, -4 }, { -2434, 10, -4 }, { 1611, 10, -4 }, { -1112, 10, -4 }, { -4137, 10, -4 }, { 4704, 10, -4 }, { 15786, 10, -4 }, { 2223, 10, -4 }, { -7855, 10, -4 }, { -584, 10, -4 }, { -12576, 10, -4 }, { -3024, 10, -4 }, { 4233, 10, -4 }, { -12451, 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 "00B99B2900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 674527, 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 { 50831, 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 { "10354089 29 18341894108668229912", "11128504 68 8358255934513326451", "12107183 9 17908144282780723248", "12236239 1 18413671318418817537", "12507560 40 18408318865360104229", "12596602 18 18272371970905414787", "13167372 99 18201443524007235177", "13167823 11 18410571794771033627", "13533116 47 18411419522557292730", "13551218 46 18410293592944719351", "13668630 136 13623526840267804688", "13785724 45 17767694858125258382", "14211702 104 18188218727240451115", "14251764 18 18410290350270615656", "14341114 176 18412827971398928154", "15196674 1 18410291393509623869", "15475509 84 17988923306768150504", "17844677 252 18410579448455736460", "1813 80 17095241410714635100", "18222031 100 16515687740486100950", "19050596 39 18339640148011241252", "19141452 34 18408321120492241047", "20645477 56 12463571790001081173", "20645477 70 18333447643010759206", "21065198 48 18413674608031794657", "21267235 1 18410296891742931022", "21859007 373 17970339322686146493", "23402539 116 18202559601634854789", "23559900 14 18409726291804129992", "239999 70 18409732842436650678", "26918003 58 18114181973279385369", "3421961 26 18339920403945486770", "3545911 37 18412825806820001900", "4072396 5 17203610363153273997", "4073 2 18114748260137845242", "42 15 18334294283748448629", "4214541 1 18410008819158851237", "465052 167 18341054034461062270", "5104073 3 18341338855269628587", "5374978 207 18273215317513989705", "542803 24 17275106154025839829", "5758199 1 18339640174662409416", "77779 3 18410572902988653572", "9709674 26 18334577992324684298" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37317, 10, -2 }, { 1499, 10, -2 }, { 201, 10, -2 }, { 75, 10, -2 }, { 876, 10, -2 }, { 39, 10, -2 }, { -1, 10, -2 }, { 283, 10, -2 }, { 365, 10, -2 }, { -23, 10, -1 }, { -4, 10, -2 }, { -3, 10, -2 }, { 1, 10, -2 }, { -29, 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 { 797261, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2067, 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 { 2, 5, 3, 6, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.14", "11 0.1", "12 0.54", "13 -0.14", "14 0.42", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.13", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.52", "30 0.15", "31 0.4", "4 -0.52", "5 -0.46", "6 -0.49", "7 0.91", "8 -0.12", "9 0.42" } }, { 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "6 11 16 17 18 19 20 rings", "6 8 9 10 12 13 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }