PC-Compounds ::= { { id { id cid 71940 }, 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, 35, 36, 37 }, 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, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 13, 13, 14, 15, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 16, 17, 16, 6, 10, 12, 10, 14, 15, 7, 11, 19, 8, 20, 21, 9, 22, 23, 10, 24, 25, 26, 27, 28, 13, 14, 16, 29, 30, 31, 32, 18, 33, 34, 35, 36, 37 }, order { double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 11, below 19, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -8349, 10, -4 }, { -29882, 10, -4 }, { -30245, 10, -4 }, { 11785, 10, -4 }, { 10871, 10, -4 }, { 19292, 10, -4 }, { 33835, 10, -4 }, { 4002, 10, -3 }, { 3267, 10, -3 }, { 17749, 10, -4 }, { 17819, 10, -4 }, { -2711, 10, -4 }, { -9828, 10, -4 }, { -2955, 10, -4 }, { 17248, 10, -4 }, { -24421, 10, -4 }, { -44185, 10, -4 }, { -48713, 10, -4 }, { 14796, 10, -4 }, { 3949, 10, -3 }, { 34389, 10, -4 }, { 397, 10, -2 }, { 50607, 10, -4 }, { 35668, 10, -4 }, { 36171, 10, -4 }, { 23877, 10, -4 }, { 741, 10, -3 }, { 20769, 10, -4 }, { -8082, 10, -4 }, { 10003, 10, -4 }, { 21382, 10, -4 }, { 25149, 10, -4 }, { -47742, 10, -4 }, { -48214, 10, -4 }, { -59623, 10, -4 }, { -45079, 10, -4 }, { -44605, 10, -4 } }, y { { -16278, 10, -4 }, { -3699, 10, -4 }, { 18162, 10, -4 }, { -4844, 10, -4 }, { 18559, 10, -4 }, { -1772, 10, -3 }, { -15253, 10, -4 }, { -525, 10, -3 }, { 7958, 10, -4 }, { 7032, 10, -4 }, { -25665, 10, -4 }, { -5759, 10, -4 }, { 6982, 10, -4 }, { 18132, 10, -4 }, { 31649, 10, -4 }, { 808, 10, -3 }, { -42, 10, -2 }, { -17884, 10, -4 }, { -2349, 10, -3 }, { -24639, 10, -4 }, { -11382, 10, -4 }, { -8951, 10, -4 }, { -377, 10, -3 }, { 14043, 10, -4 }, { 13159, 10, -4 }, { -34779, 10, -4 }, { -28662, 10, -4 }, { -19776, 10, -4 }, { 27588, 10, -4 }, { 39816, 10, -4 }, { 31703, 10, -4 }, { 33462, 10, -4 }, { -2378, 10, -4 }, { 3494, 10, -4 }, { -18621, 10, -4 }, { -19921, 10, -4 }, { -25695, 10, -4 } }, z { { 6096, 10, -4 }, { -1696, 10, -4 }, { 5913, 10, -4 }, { 1931, 10, -4 }, { -2104, 10, -4 }, { 3309, 10, -4 }, { 7035, 10, -4 }, { -2456, 10, -4 }, { -1441, 10, -4 }, { -618, 10, -4 }, { -9684, 10, -4 }, { 3436, 10, -4 }, { 1452, 10, -4 }, { -1147, 10, -4 }, { -4699, 10, -4 }, { 2247, 10, -4 }, { -1472, 10, -4 }, { -6102, 10, -4 }, { 11487, 10, -4 }, { 686, 10, -3 }, { 17288, 10, -4 }, { -1276, 10, -3 }, { -33, 10, -4 }, { -10046, 10, -4 }, { 7573, 10, -4 }, { -9416, 10, -4 }, { -11267, 10, -4 }, { -18424, 10, -4 }, { -2653, 10, -4 }, { -3857, 10, -4 }, { -14826, 10, -4 }, { 2645, 10, -4 }, { 873, 10, -3 }, { -8155, 10, -4 }, { -6048, 10, -4 }, { -16229, 10, -4 }, { 378, 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 "0001190400000007" }, { 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 { 367945, 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 { 20322, 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 { "10062212 137 18340764858428206235", "10616163 171 18271246122807587927", "10967382 1 18336830891697249176", "11132069 177 18267861675418579216", "11471102 20 18335418010354217212", "11680986 33 18117845618668314001", "116883 192 17907863894799801788", "11806522 49 18409727378636473615", "13140716 1 18192436496303136248", "13380535 76 18335703883556988538", "13862211 1 18408319969836605562", "14178342 30 18198615545218149777", "14181834 199 18187092766623129116", "14251717 144 18409165536584154694", "14576447 43 18411133666714232447", "15196674 1 18410012096376763840", "15442244 35 18338237068042184473", "15475509 35 14476142084355293181", "15477762 27 18410291423548027606", "15536298 74 18342174483574195680", "16945 1 18335713762008169000", "19141452 34 18126286333633665465", "193761 8 17976545227978647202", "200 152 18343016718603555127", "20645477 70 18335698412026882351", "21267235 1 18410864247842694242", "21501502 16 18410016498428228369", "21501925 9 18410567375223202067", "21634736 98 18339637953399134007", "221490 88 18262241156851171891", "2255824 54 18337959003385928180", "2334 1 17832715934269344472", "23402539 116 18265606598661157754", "23463225 33 18335703780709706472", "23559900 14 18340479053987655625", "2748010 2 18047470015744694524", "2871803 45 18334850632690511847", "3060560 45 18343587369301827214", "3286 77 18334008410735796117", "5104073 3 18411698751218603137", "602551 16 15553875732511806823", "7364860 26 18339923826417204328", "7832392 63 18195812864610234249", "81228 2 17686354074734311312", "9709674 26 18410581682034123611" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 34286, 10, -2 }, { 76, 10, -1 }, { 292, 10, -2 }, { 77, 10, -2 }, { 736, 10, -2 }, { 86, 10, -2 }, { 4, 10, -2 }, { -318, 10, -2 }, { 67, 10, -2 }, { -117, 10, -2 }, { 48, 10, -2 }, { -9, 10, -2 }, { -19, 10, -2 }, { -65, 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 { 712677, 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 { 1949, 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 "2012.02.08" }, value ivec { 7, 29, 14, 28, 17, 25, 6, 13, 35, 18, 26, 33, 23, 16, 19, 30, 10, 27, 5, 34, 11, 15, 31, 24, 21, 22, 9, 2, 12, 20, 1, 32, 4, 3, 8 } } } } }, 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 { "15", "1 -0.57", "10 0.6", "12 0.94", "13 0.03", "14 0.19", "15 0.49", "16 0.71", "17 0.28", "2 -0.43", "29 0.15", "3 -0.57", "4 -0.72", "5 -0.68", "6 0.49", "9 0.1" } }, { 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 { 38, 10, -1 } }, { 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 1 acceptor", "1 3 acceptor", "6 4 5 10 12 13 14 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 18, 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 1 } } }