PC-Compounds ::= { { id { id cid 58235427 }, 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 }, element { cl, n, 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, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10 }, aid2 { 11, 7, 10, 4, 5, 6, 12, 7, 13, 14, 15, 16, 17, 18, 19, 20, 8, 9, 21, 11, 22, 11, 23 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { -41132, 10, -4 }, { -3431, 10, -4 }, { 25972, 10, -4 }, { 16625, 10, -4 }, { 40523, 10, -4 }, { 24318, 10, -4 }, { 1961, 10, -4 }, { -5127, 10, -4 }, { -18617, 10, -4 }, { -16567, 10, -4 }, { -24524, 10, -4 }, { 23617, 10, -4 }, { 19036, 10, -4 }, { 1844, 10, -3 }, { 43481, 10, -4 }, { 41984, 10, -4 }, { 47292, 10, -4 }, { 25698, 10, -4 }, { 14432, 10, -4 }, { 31686, 10, -4 }, { -422, 10, -4 }, { -24405, 10, -4 }, { -20579, 10, -4 } }, y { { 3439, 10, -4 }, { 9056, 10, -4 }, { -947, 10, -4 }, { -4767, 10, -4 }, { -3573, 10, -4 }, { 13704, 10, -4 }, { -3004, 10, -4 }, { -13555, 10, -4 }, { -11602, 10, -4 }, { 10582, 10, -4 }, { 668, 10, -4 }, { -7215, 10, -4 }, { 1312, 10, -4 }, { -15175, 10, -4 }, { 255, 10, -3 }, { -14094, 10, -4 }, { -1274, 10, -4 }, { 20426, 10, -4 }, { 15575, 10, -4 }, { 16423, 10, -4 }, { -23083, 10, -4 }, { -19715, 10, -4 }, { 20377, 10, -4 } }, z { { -437, 10, -3 }, { 7201, 10, -4 }, { -4201, 10, -4 }, { 7443, 10, -4 }, { -242, 10, -4 }, { -8319, 10, -4 }, { 433, 10, -3 }, { -1186, 10, -4 }, { -3933, 10, -4 }, { 4395, 10, -4 }, { -1118, 10, -4 }, { -12898, 10, -4 }, { 16267, 10, -4 }, { 10428, 10, -4 }, { 8345, 10, -4 }, { 2425, 10, -4 }, { -8538, 10, -4 }, { 218, 10, -4 }, { -12619, 10, -4 }, { -15958, 10, -4 }, { -3364, 10, -4 }, { -8266, 10, -4 }, { 6818, 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 "03789A2300000001" }, { 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 { 199699, 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 { 15223, 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 { "11031198 65 16588026788405873226", "11062470 55 14620793799260408986", "12897270 3 18271811245681534230", "12932764 1 15936679454269715570", "13690532 89 18337670819807191218", "14325111 11 18335703866139482476", "14911166 2 18201429277642444341", "14993402 34 18335139778040878901", "15775835 57 18040439914384573332", "16945 1 18060421322074292971", "18186145 218 17894623785851770926", "20201158 50 17203612579556917246", "20279233 1 16630809919645314982", "20645476 183 18333445456593259455", "20653085 51 17749394809719045196", "21119208 17 18408323276465187582", "21293036 1 18343579646813101669", "22485316 2 15410891842699868197", "23402539 116 18060411387493281468", "23552423 10 18267586797348604891", "23559900 14 18131629002878477490", "2748010 2 17912345817874915851", "369184 2 15719106985131872051", "9939556 21 18335422417312500886" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 22326, 10, -2 }, { 641, 10, -2 }, { 129, 10, -2 }, { 85, 10, -2 }, { 52, 10, -2 }, { 4, 10, -2 }, { 1, 10, -2 }, { 66, 10, -2 }, { -125, 10, -2 }, { -1, 10, -2 }, { -11, 10, -2 }, { 11, 10, -2 }, { 9, 10, -2 }, { -42, 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 { 439904, 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 { 1351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 3, 5, 8, 6, 4, 2, 7 } } } } }, 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 { "11", "1 -0.18", "10 0.16", "11 0.18", "2 -0.62", "21 0.15", "22 0.15", "23 0.15", "4 0.14", "7 0.17", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 { "3", "1 2 acceptor", "3 3 5 6 hydrophobe", "6 2 7 8 9 10 11 rings" } } }, count { heavy-atom 11, 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 2 } } }