PC-Compounds ::= { { id { id cid 3239185 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { f, f, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 14 }, aid2 { 14, 14, 8, 14, 13, 6, 21, 13, 20, 9, 10, 13, 11, 12, 11, 15, 12, 16, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, 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 }, conformers { { x { { 3833, 10, -3 }, { 46459, 10, -4 }, { 27286, 10, -4 }, { -35809, 10, -4 }, { -47774, 10, -4 }, { -33798, 10, -4 }, { -14066, 10, -4 }, { 13728, 10, -4 }, { -8097, 10, -4 }, { -614, 10, -3 }, { 58, 10, -2 }, { 7758, 10, -4 }, { -28555, 10, -4 }, { 34877, 10, -4 }, { -14096, 10, -4 }, { -10439, 10, -4 }, { 10396, 10, -4 }, { 13564, 10, -4 }, { 29967, 10, -4 }, { -28646, 10, -4 }, { -49224, 10, -4 } }, y { { -12743, 10, -4 }, { -236, 10, -4 }, { 6083, 10, -4 }, { 10858, 10, -4 }, { -1198, 10, -3 }, { -10824, 10, -4 }, { 258, 10, -3 }, { 4934, 10, -4 }, { 15086, 10, -4 }, { -875, 10, -3 }, { 16263, 10, -4 }, { -7574, 10, -4 }, { 135, 10, -3 }, { -5045, 10, -4 }, { 24026, 10, -4 }, { -18607, 10, -4 }, { 26029, 10, -4 }, { -16581, 10, -4 }, { -1105, 10, -3 }, { -18557, 10, -4 }, { -15967, 10, -4 } }, z { { 7478, 10, -4 }, { -8346, 10, -4 }, { 1448, 10, -4 }, { 3878, 10, -4 }, { -3786, 10, -4 }, { -3684, 10, -4 }, { 696, 10, -4 }, { 121, 10, -3 }, { -886, 10, -4 }, { 2536, 10, -4 }, { -63, 10, -3 }, { 2793, 10, -4 }, { 425, 10, -4 }, { -3132, 10, -4 }, { -2377, 10, -4 }, { 4078, 10, -4 }, { -1883, 10, -4 }, { 4556, 10, -4 }, { -10871, 10, -4 }, { -7731, 10, -4 }, { 4962, 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 "00316D1100000002" }, { 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 { 418397, 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 { "10062212 137 18410286987137234067", "11062470 55 11097852995086925795", "11401426 45 18409725149321749609", "11543360 7 15791738550035864907", "11769659 78 18412539916247444465", "11806522 49 18339076103036214735", "12032990 46 18411702105709392619", "13690532 89 18409727378589098291", "13760787 5 17894634729507451872", "14325111 11 18411699902301713401", "14576447 43 18338229465955715551", "14911166 2 18187364358811376583", "14993402 34 18259704522952933439", "15536298 74 18271523203731866392", "16945 1 17603862316784828097", "19026448 4 16774076254495068872", "19422 9 18411985775456790941", "200 152 18201431511273384103", "20281475 54 18339643339277307194", "21267235 1 18411708702726795031", "21501925 9 18341040908476269184", "221490 88 18046068430577296131", "22485316 2 18411134719133960240", "23402539 116 18410569557303965308", "23402655 69 18261954046513333077", "23463225 33 18336265656768264466", "23532345 42 18340196475293858320", "23559900 14 18412826876878560920", "2748010 2 17973728270208096865", "7364860 26 18198343064304539312", "8809292 202 18115873069555719059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 25098, 10, -2 }, { 787, 10, -2 }, { 146, 10, -2 }, { 69, 10, -2 }, { 57, 10, -2 }, { 26, 10, -2 }, { -1, 10, -2 }, { -287, 10, -2 }, { -108, 10, -2 }, { -41, 10, -2 }, { 3, 10, -2 }, { 21, 10, -2 }, { -5, 10, -2 }, { -43, 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 { 523359, 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 { 1426, 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 { 2, 13, 16, 6, 11, 12, 15, 3, 5, 4, 1, 14, 8, 10, 9, 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 { "20", "1 -0.34", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.54", "14 0.96", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.34", "20 0.37", "21 0.4", "3 -0.36", "4 -0.57", "5 -0.44", "6 -0.39", "7 0.09", "8 0.08", "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 { 4, 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 acceptor", "1 6 donor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 14, 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 } } }