PC-Compounds ::= { { id { id cid 56973487 }, 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 }, element { s, o, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 3, 4, 6, 14, 12, 13, 8, 24, 11, 31, 32, 11, 12, 10, 12, 15, 13, 16, 13, 19, 20, 17, 25, 18, 26, 18, 27, 28, 21, 29, 22, 30, 23, 33, 23, 34, 35 }, order { double, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 35 }, conformers { { x { { -17213, 10, -4 }, { 9812, 10, -4 }, { -17987, 10, -4 }, { -12312, 10, -4 }, { 26509, 10, -4 }, { -8941, 10, -4 }, { 193, 10, -4 }, { 4647, 10, -4 }, { 27897, 10, -4 }, { 32148, 10, -4 }, { 8257, 10, -4 }, { 13765, 10, -4 }, { 22621, 10, -4 }, { -33433, 10, -4 }, { 37058, 10, -4 }, { 45622, 10, -4 }, { 50463, 10, -4 }, { 54737, 10, -4 }, { -42557, 10, -4 }, { -3709, 10, -3 }, { -55337, 10, -4 }, { -49868, 10, -4 }, { -58992, 10, -4 }, { -14199, 10, -4 }, { 33954, 10, -4 }, { 49225, 10, -4 }, { 57575, 10, -4 }, { 65181, 10, -4 }, { -39894, 10, -4 }, { -30112, 10, -4 }, { 4137, 10, -4 }, { -975, 10, -3 }, { -62435, 10, -4 }, { -5271, 10, -3 }, { -68939, 10, -4 } }, y { { 10486, 10, -4 }, { 21484, 10, -4 }, { 2428, 10, -3 }, { 7342, 10, -4 }, { -29136, 10, -4 }, { 1261, 10, -4 }, { -25406, 10, -4 }, { -158, 10, -3 }, { 6891, 10, -4 }, { -635, 10, -3 }, { -14447, 10, -4 }, { 9935, 10, -4 }, { -17539, 10, -4 }, { 3575, 10, -4 }, { 17367, 10, -4 }, { -9108, 10, -4 }, { 14562, 10, -4 }, { 1348, 10, -4 }, { 8984, 10, -4 }, { -7307, 10, -4 }, { 351, 10, -3 }, { -1278, 10, -3 }, { -7372, 10, -4 }, { -6495, 10, -4 }, { 27749, 10, -4 }, { -1932, 10, -3 }, { 22685, 10, -4 }, { -82, 10, -3 }, { 17409, 10, -4 }, { -11726, 10, -4 }, { -34673, 10, -4 }, { -24368, 10, -4 }, { 7708, 10, -4 }, { -21268, 10, -4 }, { -11641, 10, -4 } }, z { { -3449, 10, -4 }, { 4829, 10, -4 }, { 981, 10, -4 }, { -16737, 10, -4 }, { 507, 10, -4 }, { 8029, 10, -4 }, { 5683, 10, -4 }, { 5345, 10, -4 }, { 1055, 10, -4 }, { -55, 10, -4 }, { 4397, 10, -4 }, { 3838, 10, -4 }, { 1533, 10, -4 }, { -2044, 10, -4 }, { -475, 10, -4 }, { -2704, 10, -4 }, { -3112, 10, -4 }, { -4224, 10, -4 }, { 7015, 10, -4 }, { -9966, 10, -4 }, { 8153, 10, -4 }, { -8829, 10, -4 }, { 231, 10, -4 }, { 12246, 10, -4 }, { 349, 10, -4 }, { -362, 10, -3 }, { -43, 10, -2 }, { -6278, 10, -4 }, { 13334, 10, -4 }, { -17023, 10, -4 }, { 464, 10, -3 }, { 7195, 10, -4 }, { 1522, 10, -3 }, { -14981, 10, -4 }, { 1123, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036558AF00000002" }, { 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 { 602035, 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 { 50792, 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 { "10090160 65 18113899376888961891", "10595046 47 18342458149216179897", "11135609 187 18337955717815535696", "11578080 2 16556484162205947714", "11796584 16 14908185256951933340", "12107183 9 17622735219601836705", "12236239 1 17846502525764920049", "12403260 363 18262233327373516192", "12553582 1 18270665528980295133", "12596602 18 17274823596954533625", "12730499 353 18334864926231091722", "12788726 201 17346044368223028579", "128620 24 18113899342808675039", "13009979 54 17628354862339586394", "13167823 11 18273495676199772687", "13402501 40 18260833743265511811", "13836976 161 18260553350736259956", "13862211 1 18409445852632014458", "14341114 176 18342746213005077481", "14341114 328 18343866606362816021", "14528608 73 18411419535378864996", "14576447 43 18342451547582576462", "14787075 74 18409448098134798280", "14790565 3 18412269440867036985", "15196674 1 18410292471699519345", "15510800 12 17170971524889812467", "15537594 2 18273212010922012959", "17349148 13 17967814942134384992", "17492 89 18196371407880009926", "17834072 33 18343865524031167865", "1813 80 17749114374731238013", "19489759 90 13479130194595463053", "200 152 18272933825510195945", "20645477 70 18340771455566882502", "21065198 48 18272934891321338345", "21267235 1 18341057328774597126", "21344244 181 17702963495094845534", "21521721 280 18340493382141084048", "21623969 137 18261123992934131483", "22393880 68 18263642853713769206", "22950370 63 18273496771374384493", "23402539 116 18411697690377809749", "23522609 53 18127440957802613168", "23559900 14 18339353188889022289", "2871803 45 18408317778717235517", "3323516 105 18411695491306782440", "335352 9 18409454709360688828", "3633792 109 18336817634056119621", "3737641 26 18339365149871703695", "4325135 7 18411419509603871079", "4340502 62 18341044203454767440", "474229 33 18334576866837336091", "5104073 3 18263925449545387649", "59755656 215 18335426751093030790", "6913067 236 17967521389714821852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44374, 10, -2 }, { 1278, 10, -2 }, { 231, 10, -2 }, { 92, 10, -2 }, { 669, 10, -2 }, { 66, 10, -2 }, { -16, 10, -2 }, { 7, 10, -2 }, { -115, 10, -2 }, { -137, 10, -2 }, { 19, 10, -2 }, { 65, 10, -2 }, { -2, 10, -2 }, { -59, 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 { 967682, 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 { 2403, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 7, 5, 3, 11, 10, 6, 9, 12, 4, 8, 1 } } } } }, 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 { "35", "1 1.45", "10 0.09", "11 0.11", "12 0.47", "13 0.47", "14 -0.01", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.42", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "34 0.15", "35 0.15", "4 -0.65", "5 -0.57", "6 -0.75", "7 -0.9", "8 0.21", "9 0.09" } }, { 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 { 3, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 cation", "1 7 donor", "6 14 19 20 21 22 23 rings", "6 8 9 10 11 12 13 rings", "6 9 10 15 16 17 18 rings" } } }, count { heavy-atom 23, 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 22 } } }