PC-Compound ::= { id { id cid 160135 }, 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 }, element { cl, cl, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 21 }, aid2 { 19, 20, 13, 21, 14, 21, 6, 7, 8, 22, 9, 11, 10, 12, 13, 14, 15, 23, 16, 24, 17, 25, 18, 26, 27, 28, 19, 29, 20, 30, 19, 31, 20, 32, 33 }, order { single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 52188, 10, -4 }, { -49267, 10, -4 }, { 2994, 10, -4 }, { -7881, 10, -4 }, { 119, 10, -4 }, { 1305, 10, -3 }, { -12603, 10, -4 }, { -984, 10, -4 }, { 18557, 10, -4 }, { -23385, 10, -4 }, { 19644, 10, -4 }, { -12408, 10, -4 }, { 38, 10, -2 }, { -674, 10, -3 }, { 30658, 10, -4 }, { -34862, 10, -4 }, { 31744, 10, -4 }, { -23885, 10, -4 }, { 37251, 10, -4 }, { -35111, 10, -4 }, { -2879, 10, -4 }, { 5, 10, -4 }, { 1353, 10, -3 }, { -23264, 10, -4 }, { 15622, 10, -4 }, { -3917, 10, -4 }, { 8538, 10, -4 }, { -10669, 10, -4 }, { 34828, 10, -4 }, { -43537, 10, -4 }, { 36758, 10, -4 }, { -2395, 10, -3 }, { -3659, 10, -4 } }, y { { -24021, 10, -4 }, { -28632, 10, -4 }, { 40551, 10, -4 }, { 33558, 10, -4 }, { 3017, 10, -4 }, { -3713, 10, -4 }, { -5119, 10, -4 }, { 17767, 10, -4 }, { -12816, 10, -4 }, { -3847, 10, -4 }, { -892, 10, -4 }, { -13179, 10, -4 }, { 27573, 10, -4 }, { 20794, 10, -4 }, { -19099, 10, -4 }, { -11203, 10, -4 }, { -7176, 10, -4 }, { -20533, 10, -4 }, { -16279, 10, -4 }, { -19546, 10, -4 }, { 42795, 10, -4 }, { 3666, 10, -4 }, { -15139, 10, -4 }, { 2638, 10, -4 }, { 6006, 10, -4 }, { -14056, 10, -4 }, { 25728, 10, -4 }, { 13491, 10, -4 }, { -26174, 10, -4 }, { -10333, 10, -4 }, { -4908, 10, -4 }, { -26971, 10, -4 }, { 53132, 10, -4 } }, z { { -5573, 10, -4 }, { -5634, 10, -4 }, { 6925, 10, -4 }, { -1341, 10, -3 }, { 7092, 10, -4 }, { 3939, 10, -4 }, { 3809, 10, -4 }, { 261, 10, -3 }, { 1296, 10, -3 }, { 12141, 10, -4 }, { -8025, 10, -4 }, { -7253, 10, -4 }, { 10519, 10, -4 }, { -9192, 10, -4 }, { 10015, 10, -4 }, { 9183, 10, -4 }, { -10968, 10, -4 }, { -10211, 10, -4 }, { -1948, 10, -4 }, { -1993, 10, -4 }, { -4985, 10, -4 }, { 18112, 10, -4 }, { 22312, 10, -4 }, { 2084, 10, -3 }, { -1537, 10, -3 }, { -13922, 10, -4 }, { 20087, 10, -4 }, { -16145, 10, -4 }, { 17136, 10, -4 }, { 15675, 10, -4 }, { -20344, 10, -4 }, { -1897, 10, -3 }, { -8123, 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 "0002718700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 663085, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25373, 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 { "10369192 42 16986853861705647992", "11045515 52 18335142002844455239", "11069576 57 17266633497795754895", "11101153 10 18262250984479994628", "11578080 2 18338785780105854976", "12553582 1 18409165506477906922", "12714826 92 18199748042643515562", "12788726 201 18116991074916773083", "13009979 54 17845392066366071411", "13140716 1 18411980221868905240", "13149001 5 18047437129043284357", "133893 2 18050584120521416921", "13681431 1 18264771141242840889", "13911987 19 17680733689410448420", "13955234 65 17907866459064388091", "14955137 171 17837819712684531299", "15042514 8 18267874878153451651", "15906896 17 17900828145378558971", "16752209 62 18048023082619424778", "17539 30 18265891363181721868", "1813 80 18342750644900046535", "20361792 2 18411695517224766495", "20567600 347 17116631597473253055", "20600515 1 17916885524933933649", "20645476 183 17686898320010024532", "20671657 53 18340205292904194091", "21304303 282 17325443793689957972", "21339142 126 18266747887114049186", "21426921 1 18266743468215141742", "21524375 3 17395858661500379336", "22112679 90 18268172918560475776", "2255824 54 18051132789482069707", "22849341 161 18269015179433836867", "22907989 373 18194968444016975756", "23366157 5 18048597315805360459", "23419403 2 17629730522741189617", "23557571 272 18268694049044914736", "23598288 3 17900825946482294026", "283562 15 18261957341186110226", "3057174 1 17327180356088510941", "3091708 16 9281325645508688208", "312423 11 17984438592365038099", "4409770 3 18121495757007530357", "474 4 17688866862493580585", "59755656 520 17338162905661292680", "6138700 20 18124038099091878356", "6442390 28 17407979690506808105", "6786 2 17260477968030683113", "6992083 37 18128840597902766211", "70251023 43 18409736144939557770", "7164475 11 18336273332297088838", "7364860 26 17982734374467671417", "7970288 3 18412827997022409766", "81228 2 18265335010303439600", "90316 7 18341056211518708331", "9841814 1 18117543223196380019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42595, 10, -2 }, { 731, 10, -2 }, { 494, 10, -2 }, { 129, 10, -2 }, { 13, 10, -1 }, { 705, 10, -2 }, { 5, 10, -2 }, { -1149, 10, -2 }, { -115, 10, -2 }, { -9, 10, -1 }, { -83, 10, -2 }, { 3, 10, -2 }, { 9, 10, -2 }, { -15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 917842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2354, 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 "2010.05.05" }, value ivec { 1, 2, 4, 3, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "32", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.16", "14 0.16", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "20 0.18", "21 0.47", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.43", "6 -0.14", "7 -0.14", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 3 acceptor", "3 3 4 21 cation", "6 3 4 8 13 14 21 rings", "6 6 9 11 15 17 19 rings", "6 7 10 12 16 18 20 rings" } } }, count { heavy-atom 21, 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 1 } }