PC-Compounds ::= { { id { id cid 18128648 }, 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, 32, 33, 34 }, element { s, s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 9, 16, 12, 13, 10, 10, 12, 25, 12, 14, 7, 8, 19, 20, 9, 21, 22, 10, 23, 24, 11, 15, 26, 14, 17, 18, 16, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 31, 32, 33, 34 }, conformers { { x { { -24732, 10, -4 }, { 25855, 10, -4 }, { 1116, 10, -4 }, { 5824, 10, -4 }, { 25845, 10, -4 }, { -26394, 10, -4 }, { -30132, 10, -4 }, { -15208, 10, -4 }, { -33727, 10, -4 }, { -186, 10, -3 }, { -43736, 10, -4 }, { 18665, 10, -4 }, { 39785, 10, -4 }, { 37952, 10, -4 }, { -44022, 10, -4 }, { -34223, 10, -4 }, { 5133, 10, -3 }, { 47659, 10, -4 }, { -23573, 10, -4 }, { -35258, 10, -4 }, { -38751, 10, -4 }, { -21931, 10, -4 }, { -13644, 10, -4 }, { -18072, 10, -4 }, { 2119, 10, -4 }, { -50559, 10, -4 }, { -51058, 10, -4 }, { -32182, 10, -4 }, { 59322, 10, -4 }, { 48383, 10, -4 }, { 55547, 10, -4 }, { 49927, 10, -4 }, { 43718, 10, -4 }, { 56991, 10, -4 } }, y { { -1391, 10, -3 }, { -12674, 10, -4 }, { 23351, 10, -4 }, { 4335, 10, -4 }, { 7302, 10, -4 }, { 2169, 10, -3 }, { 13165, 10, -4 }, { 15712, 10, -4 }, { -1091, 10, -4 }, { 15002, 10, -4 }, { -5683, 10, -4 }, { 1078, 10, -4 }, { -10256, 10, -4 }, { 792, 10, -4 }, { -19913, 10, -4 }, { -25654, 10, -4 }, { -19389, 10, -4 }, { 6145, 10, -4 }, { 31719, 10, -4 }, { 22961, 10, -4 }, { 17789, 10, -4 }, { 13482, 10, -4 }, { 22125, 10, -4 }, { 5854, 10, -4 }, { -1816, 10, -4 }, { 811, 10, -4 }, { -25646, 10, -4 }, { -36184, 10, -4 }, { -16697, 10, -4 }, { -29703, 10, -4 }, { -19101, 10, -4 }, { -1318, 10, -4 }, { 15036, 10, -4 }, { 8969, 10, -4 } }, z { { -12265, 10, -4 }, { 12172, 10, -4 }, { -3692, 10, -4 }, { 9293, 10, -4 }, { -4235, 10, -4 }, { 352, 10, -3 }, { -87, 10, -2 }, { 12113, 10, -4 }, { -5336, 10, -4 }, { 4804, 10, -4 }, { 2941, 10, -4 }, { 4847, 10, -4 }, { 2463, 10, -4 }, { -5585, 10, -4 }, { 3606, 10, -4 }, { -4189, 10, -4 }, { 3593, 10, -4 }, { -15351, 10, -4 }, { 92, 10, -4 }, { 9863, 10, -4 }, { -1368, 10, -3 }, { -15977, 10, -4 }, { 20873, 10, -4 }, { 1592, 10, -3 }, { 16487, 10, -4 }, { 8277, 10, -4 }, { 95, 10, -2 }, { -5528, 10, -4 }, { -3384, 10, -4 }, { 1382, 10, -4 }, { 13697, 10, -4 }, { -23031, 10, -4 }, { -20376, 10, -4 }, { -10375, 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 "01149F0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 179496, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 20297, 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 { "10616163 171 18340484465509454195", "10759866 29 18334576824114685414", "11046707 91 18342455915511517169", "11370993 144 15410901746836599130", "11543360 7 17967814946529624468", "11552529 35 12822137959125520252", "12553582 1 18341604971258983511", "12616971 3 17968665908621494784", "12633257 1 15841268250443144691", "12714826 92 17988925561140118329", "13103583 49 17986695825264821915", "13167823 11 18334576802671126970", "13726171 33 17986699093097026472", "14251732 14 18271262602638709844", "14251751 93 18336543811598404115", "14251757 5 18338243789719380366", "14251764 30 18044103564944851371", "14576447 43 18335424607824897516", "15209294 21 10015578402667858864", "15415430 112 18411702075692295665", "15537594 2 18336837475850614979", "16752209 62 18199450117968129383", "17349148 13 17603575306154247800", "18186145 218 15574724564560501024", "18915474 69 18335138687456730686", "200 152 18040716922843261232", "20281475 54 18411419479792528448", "20291156 8 18339639040094119625", "20403669 9 18201720678167601247", "20621476 21 17632029563375183854", "20739085 24 12535631579178546464", "20775530 9 17910670192209244879", "20871999 31 18334293167336591421", "21054139 6 18259983773928330450", "21634736 98 18338234989209577692", "21713013 43 17821999943795192799", "221490 88 18338515343389669960", "22950370 63 18337678610925358507", "23402539 116 17968095258007801040", "235170 7 16298376981149826271", "23559900 14 18270948103237045176", "238078 22 18341619251840535577", "27216 239 9727633938637192629", "2838139 119 12030965564651782627", "328317 168 7925642085570488515", "329604 57 18334579078866949178", "339767 52 18338782447353073466", "4028521 119 12035445034661779195", "5104073 3 18201996595556559448", "559249 180 18192706748308567739", "574716 61 17967537873910054612", "59027123 10 17604148129826226972", "602551 16 17918273138936643378", "633830 44 16733555909838534528", "7970288 3 18341046419178773135" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 3623, 10, -1 }, { 1102, 10, -2 }, { 264, 10, -2 }, { 122, 10, -2 }, { 63, 10, -1 }, { 15, 10, -2 }, { 13, 10, -2 }, { 588, 10, -2 }, { 166, 10, -2 }, { -211, 10, -2 }, { -13, 10, -2 }, { 47, 10, -2 }, { -5, 10, -2 }, { -112, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 724235, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2153, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 65, 51, 92, 100, 94, 46, 41, 88, 28, 9, 86, 82, 66, 36, 98, 93, 4, 50, 19, 57, 59, 35, 37, 63, 47, 78, 20, 2, 76, 90, 89, 10, 97, 7, 81, 32, 74, 15, 71, 5, 38, 48, 102, 79, 8, 24, 99, 101, 73, 34, 91, 22, 3, 83, 70, 96, 75, 33, 12, 62, 27, 87, 85, 69, 40, 84, 31, 80, 49, 25, 64, 18, 53, 26, 54, 72, 43, 45, 67, 61, 55, 6, 11, 60, 21, 68, 17, 14, 39, 52, 23, 44, 95, 56, 58, 13, 30, 16, 77, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "21", "1 -0.08", "10 0.57", "11 -0.15", "12 0.44", "13 -0.14", "14 0.05", "15 -0.15", "16 -0.11", "17 0.18", "18 0.18", "2 -0.08", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "3 -0.57", "4 -0.49", "5 -0.57", "7 0.18", "8 0.06", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "4", "1 3 acceptor", "1 4 donor", "5 1 9 11 15 16 rings", "5 2 5 12 13 14 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 3 } } }