PC-Compounds ::= { { id { id cid 58677310 }, 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 }, element { cl, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 12, 7, 11, 4, 5, 6, 13, 7, 14, 15, 8, 16, 17, 18, 19, 20, 9, 21, 22, 23, 10, 24, 12, 25, 12, 26 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 13, 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 }, conformers { { x { { -43683, 10, -4 }, { -6744, 10, -4 }, { 2264, 10, -3 }, { 11969, 10, -4 }, { 25923, 10, -4 }, { 35141, 10, -4 }, { -2182, 10, -4 }, { 36376, 10, -4 }, { -9659, 10, -4 }, { -22656, 10, -4 }, { -19419, 10, -4 }, { -27705, 10, -4 }, { 1881, 10, -3 }, { 12394, 10, -4 }, { 14187, 10, -4 }, { 16792, 10, -4 }, { 294, 10, -2 }, { 39888, 10, -4 }, { 42513, 10, -4 }, { 32607, 10, -4 }, { 3359, 10, -3 }, { 3727, 10, -3 }, { 46248, 10, -4 }, { -5623, 10, -4 }, { -28733, 10, -4 }, { -22768, 10, -4 } }, y { { -746, 10, -3 }, { -6263, 10, -4 }, { 3762, 10, -4 }, { 922, 10, -3 }, { -11018, 10, -4 }, { 126, 10, -2 }, { 5268, 10, -4 }, { -16979, 10, -4 }, { 13427, 10, -4 }, { 9501, 10, -4 }, { -9757, 10, -4 }, { -2301, 10, -4 }, { 4478, 10, -4 }, { 20189, 10, -4 }, { 5917, 10, -4 }, { -17011, 10, -4 }, { -12085, 10, -4 }, { 11817, 10, -4 }, { 9846, 10, -4 }, { 2312, 10, -3 }, { -15511, 10, -4 }, { -27745, 10, -4 }, { -12569, 10, -4 }, { 22603, 10, -4 }, { 15719, 10, -4 }, { -19063, 10, -4 } }, z { { -5166, 10, -4 }, { 9694, 10, -4 }, { -1978, 10, -4 }, { 7786, 10, -4 }, { 1006, 10, -4 }, { -1138, 10, -4 }, { 4311, 10, -4 }, { -8328, 10, -4 }, { -4025, 10, -4 }, { -7029, 10, -4 }, { 6549, 10, -4 }, { -1682, 10, -4 }, { -12245, 10, -4 }, { 8124, 10, -4 }, { 18019, 10, -4 }, { 107, 10, -4 }, { 11354, 10, -4 }, { 8701, 10, -4 }, { -8739, 10, -4 }, { -2852, 10, -4 }, { -1881, 10, -3 }, { -6541, 10, -4 }, { -6676, 10, -4 }, { -8169, 10, -4 }, { -13548, 10, -4 }, { 11032, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "037F583E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212068, 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 { 20298, 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 { "11769659 78 17632285831009141287", "12032990 46 18261395581064788483", "12251169 10 11239994559843794786", "12897270 3 18186523202498952480", "12932764 1 16988553623996635264", "13296908 3 18343301435932434180", "14251717 144 18272086106314098870", "14325111 11 18334572425793698597", "15219456 202 18409730659938818176", "15477762 27 18341611550958808132", "16945 1 17167581587804448617", "18186145 218 18114177489011885389", "19422 9 18202569457888317121", "200 152 18131912654686149736", "20201158 50 18409167744408308976", "20279233 1 18334296500162375090", "20281475 54 18202282528477291815", "20361792 2 16845568699709554096", "20645476 183 15864075390057578875", "20645477 70 18342455932712693382", "20671657 53 18269000787098569878", "20871999 31 17968383350890870204", "21293036 1 17821720676389285653", "21501502 16 18341901740313593968", "22169311 14 10159703503470451972", "22485316 2 18131346444910586205", "22802520 49 18260556588761734352", "23402539 116 17750502048246103176", "23403322 49 18126007066312810886", "23557571 272 17532947209901654210", "23559900 14 18333446565148028296", "2748010 2 17462564232698243377", "369184 2 10159696889189128505", "4990 188 18261666043645112319", "58051976 378 18336267946244536692", "581208 293 18342735260622090866", "8030462 33 17022903406767365936" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24384, 10, -2 }, { 716, 10, -2 }, { 159, 10, -2 }, { 92, 10, -2 }, { 54, 10, -2 }, { 17, 10, -2 }, { 3, 10, -2 }, { 228, 10, -2 }, { -189, 10, -2 }, { -105, 10, -2 }, { -2, 10, -1 }, { 6, 10, -2 }, { 7, 10, -2 }, { 55, 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 { 477373, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1483, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 22, 14, 18, 30, 7, 16, 27, 24, 19, 4, 29, 20, 6, 21, 8, 25, 28, 2, 15, 10, 26, 23, 3, 17, 5, 11, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.18", "10 -0.15", "11 0.16", "12 0.18", "2 -0.62", "24 0.15", "25 0.15", "26 0.15", "4 0.14", "7 0.17", "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 { "4", "1 2 acceptor", "1 6 hydrophobe", "1 8 hydrophobe", "6 2 7 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 2 } } }