PC-Compounds ::= { { id { id cid 56642992 }, 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, 38, 39, 40, 41, 42 }, element { o, o, o, o, n, c, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 10, 11, 20, 25, 19, 7, 19, 28, 7, 10, 12, 11, 9, 10, 13, 11, 14, 15, 16, 17, 29, 18, 30, 21, 31, 22, 32, 18, 33, 34, 20, 24, 23, 35, 23, 36, 37, 26, 38, 26, 27, 39, 40, 41, 42 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -29534, 10, -4 }, { -8297, 10, -4 }, { 35616, 10, -4 }, { 10482, 10, -4 }, { 8912, 10, -4 }, { -9855, 10, -4 }, { -4578, 10, -4 }, { -33306, 10, -4 }, { -27775, 10, -4 }, { -24651, 10, -4 }, { -13165, 10, -4 }, { -1263, 10, -4 }, { -47218, 10, -4 }, { -36135, 10, -4 }, { 3188, 10, -4 }, { 2482, 10, -4 }, { -55521, 10, -4 }, { -49988, 10, -4 }, { 15611, 10, -4 }, { 30197, 10, -4 }, { 11388, 10, -4 }, { 10683, 10, -4 }, { 15135, 10, -4 }, { 39855, 10, -4 }, { 4888, 10, -3 }, { 51988, 10, -4 }, { 5687, 10, -3 }, { 14587, 10, -4 }, { -51781, 10, -4 }, { -32064, 10, -4 }, { 355, 10, -4 }, { -907, 10, -4 }, { -66307, 10, -4 }, { -5646, 10, -3 }, { 14856, 10, -4 }, { 13602, 10, -4 }, { 2152, 10, -3 }, { 38385, 10, -4 }, { 61764, 10, -4 }, { 53217, 10, -4 }, { 56283, 10, -4 }, { 67402, 10, -4 } }, y { { -22375, 10, -4 }, { 26379, 10, -4 }, { 8467, 10, -4 }, { 19521, 10, -4 }, { 5398, 10, -4 }, { -9253, 10, -4 }, { 3056, 10, -4 }, { 697, 10, -4 }, { 13408, 10, -4 }, { -11191, 10, -4 }, { 15186, 10, -4 }, { -21044, 10, -4 }, { -839, 10, -4 }, { 24615, 10, -4 }, { -25532, 10, -4 }, { -2781, 10, -3 }, { 10341, 10, -4 }, { 2305, 10, -3 }, { 13524, 10, -4 }, { 15046, 10, -4 }, { -36787, 10, -4 }, { -39064, 10, -4 }, { -43553, 10, -4 }, { 22174, 10, -4 }, { 11427, 10, -4 }, { 19822, 10, -4 }, { 5334, 10, -4 }, { -1353, 10, -4 }, { -10646, 10, -4 }, { 34634, 10, -4 }, { -20367, 10, -4 }, { -24438, 10, -4 }, { 9131, 10, -4 }, { 31748, 10, -4 }, { -40281, 10, -4 }, { -44332, 10, -4 }, { -52314, 10, -4 }, { 28308, 10, -4 }, { 2377, 10, -3 }, { 8536, 10, -4 }, { -5583, 10, -4 }, { 8203, 10, -4 } }, z { { -1377, 10, -4 }, { 3881, 10, -4 }, { 6397, 10, -4 }, { -1601, 10, -3 }, { 2393, 10, -4 }, { 466, 10, -4 }, { 1783, 10, -4 }, { 735, 10, -4 }, { 21, 10, -2 }, { -152, 10, -4 }, { 2679, 10, -4 }, { -4, 10, -2 }, { 201, 10, -4 }, { 2932, 10, -4 }, { -12833, 10, -4 }, { 11208, 10, -4 }, { 1033, 10, -4 }, { 2394, 10, -4 }, { -6593, 10, -4 }, { -4185, 10, -4 }, { -1366, 10, -3 }, { 10383, 10, -4 }, { -2051, 10, -4 }, { -10906, 10, -4 }, { 6434, 10, -4 }, { -4011, 10, -4 }, { 1716, 10, -3 }, { 7465, 10, -4 }, { -859, 10, -4 }, { 3998, 10, -4 }, { -21973, 10, -4 }, { 20974, 10, -4 }, { 616, 10, -4 }, { 3039, 10, -4 }, { -2334, 10, -3 }, { 19421, 10, -4 }, { -2694, 10, -4 }, { -19682, 10, -4 }, { -638, 10, -3 }, { 26966, 10, -4 }, { 16663, 10, -4 }, { 16362, 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 "03604DB000000001" }, { 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 { 82753, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45698, 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 { "10050765 1 18266180518710360249", "11445158 3 17606409997607737621", "11963148 33 18336824321057605011", "12156800 1 15767484388948185086", "12160290 23 17695379213613754023", "12236239 1 17968093161499927336", "12422481 6 18116419367730581424", "12592029 89 18335424542994154585", "12788726 201 17758686933199956862", "12839892 36 18409440388684404288", "13140716 1 18409168775216589594", "133893 2 18052280408880006761", "13540713 5 18129095612171710025", "138480 1 17905612098896293102", "14251757 5 17978243969249171612", "14466204 15 18411698789979530721", "14739800 52 17559385860572216433", "14790565 3 18410014376699021145", "15420108 30 18342163449798294991", "15664445 248 17766570049092675247", "15927050 60 18412268329008882879", "16120349 306 18337658789740738066", "16719943 64 18338237175790770226", "16752209 62 18268143347773868346", "17913733 40 18270418139075120955", "20197701 30 18413386549043967616", "20511986 3 17824809277867560524", "20554085 129 18059277812506417568", "20567600 347 18409737261129673847", "20642791 35 18196379125714513055", "20775438 99 15897816413028886591", "21033648 29 18129373963974409456", "21133665 82 18411143554915728414", "212916 134 18271235106068507792", "21781055 127 18129400245406807552", "22956985 138 17899974937525910018", "23366157 5 18117004277688360495", "23559900 14 17911800167902492031", "23569917 315 18410293631209794879", "23598288 3 17757286133963834606", "23728640 28 18194682798859492674", "25147074 1 18129374913900120141", "3298306 158 18343305868417961030", "338550 245 18408323298493989926", "3411729 13 18337671902080745883", "352729 6 18191323764855420649", "38695281 34 18343581832741004735", "4017518 198 18272375274563882374", "5104073 3 18194133915488345465", "5265222 85 18266190602750363068", "5385378 56 18340778031087914489", "59755656 215 18339367357347562116", "6138700 20 18266750086934156374", "7364860 26 18269559325614214879", "79837 15 18263368151653201259", "9953998 17 18195221521699067592", "9981440 41 18409171034480183571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52719, 10, -2 }, { 1043, 10, -2 }, { 496, 10, -2 }, { 114, 10, -2 }, { 111, 10, -2 }, { 603, 10, -2 }, { 4, 10, -2 }, { -1023, 10, -2 }, { -214, 10, -2 }, { 237, 10, -2 }, { 51, 10, -2 }, { 126, 10, -2 }, { 3, 10, -1 }, { -51, 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 { 1182044, 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 { 2772, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 4, 8, 3, 9, 5, 7, 2 } } } } }, 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 { "39", "1 -0.57", "10 0.47", "11 0.47", "12 0.03", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.71", "2 -0.57", "20 0.05", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.04", "26 -0.15", "27 0.18", "28 0.37", "29 0.15", "3 -0.28", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.54", "6 -0.01", "7 0.12", "8 0.09", "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 { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 3 20 24 25 26 rings", "6 12 15 16 21 22 23 rings", "6 6 7 8 9 10 11 rings", "6 8 9 13 14 17 18 rings" } } }, count { heavy-atom 27, 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 11 } } }