PC-Compounds ::= { { id { id cid 11958768 }, 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 }, element { o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 11, 4, 8, 11, 8, 10, 12, 6, 9, 17, 29, 12, 30, 31, 9, 12, 13, 14, 14, 15, 16, 26, 18, 27, 19, 28, 21, 22, 20, 32, 20, 33, 34, 23, 35, 24, 36, 25, 37, 25, 38, 39 }, order { double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop -1, lbottom 6, right 9, rtop 12, rbottom 8, parity opposite, type planar } }, 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 }, conformers { { x { { 24759, 10, -4 }, { 817, 10, -3 }, { 13132, 10, -4 }, { -2717, 10, -4 }, { -17233, 10, -4 }, { -30246, 10, -4 }, { -26457, 10, -4 }, { 5074, 10, -4 }, { -9417, 10, -4 }, { 26427, 10, -4 }, { 21066, 10, -4 }, { -1345, 10, -3 }, { 36297, 10, -4 }, { 30794, 10, -4 }, { 42473, 10, -4 }, { 39409, 10, -4 }, { -4042, 10, -3 }, { 51767, 10, -4 }, { 487, 10, -2 }, { 54879, 10, -4 }, { -53838, 10, -4 }, { -37209, 10, -4 }, { -6395, 10, -3 }, { -4732, 10, -3 }, { -6069, 10, -3 }, { 41259, 10, -4 }, { 40143, 10, -4 }, { 3467, 10, -3 }, { -32792, 10, -4 }, { -28761, 10, -4 }, { -34179, 10, -4 }, { 56576, 10, -4 }, { 51123, 10, -4 }, { 62113, 10, -4 }, { -56517, 10, -4 }, { -26903, 10, -4 }, { -7436, 10, -3 }, { -44788, 10, -4 }, { -68562, 10, -4 } }, y { { -37744, 10, -4 }, { -22038, 10, -4 }, { 108, 10, -3 }, { -30601, 10, -4 }, { 571, 10, -4 }, { -2909, 10, -4 }, { -2741, 10, -3 }, { -8902, 10, -4 }, { -93, 10, -2 }, { -2386, 10, -4 }, { -2628, 10, -3 }, { -23527, 10, -4 }, { 8646, 10, -4 }, { -14938, 10, -4 }, { 11983, 10, -4 }, { 157, 10, -2 }, { 6071, 10, -4 }, { 22377, 10, -4 }, { 26095, 10, -4 }, { 29433, 10, -4 }, { 227, 10, -3 }, { 18876, 10, -4 }, { 11189, 10, -4 }, { 27794, 10, -4 }, { 2395, 10, -3 }, { -173, 10, -2 }, { 6581, 10, -4 }, { 13221, 10, -4 }, { -9866, 10, -4 }, { -37281, 10, -4 }, { -21162, 10, -4 }, { 24978, 10, -4 }, { 31592, 10, -4 }, { 37527, 10, -4 }, { -765, 10, -3 }, { 22206, 10, -4 }, { 8196, 10, -4 }, { 37732, 10, -4 }, { 30894, 10, -4 } }, z { { 5709, 10, -4 }, { 1327, 10, -4 }, { -1712, 10, -4 }, { 1436, 10, -4 }, { -5029, 10, -4 }, { -5943, 10, -4 }, { -1734, 10, -4 }, { -107, 10, -3 }, { -2628, 10, -4 }, { 297, 10, -4 }, { 3475, 10, -4 }, { -873, 10, -4 }, { -157, 10, -4 }, { 283, 10, -3 }, { -1221, 10, -3 }, { 11464, 10, -4 }, { -2351, 10, -4 }, { -1264, 10, -3 }, { 11035, 10, -4 }, { -1018, 10, -4 }, { -3346, 10, -4 }, { 2255, 10, -4 }, { 231, 10, -4 }, { 5833, 10, -4 }, { 482, 10, -3 }, { 4446, 10, -4 }, { -21354, 10, -4 }, { 20931, 10, -4 }, { -12901, 10, -4 }, { -1147, 10, -4 }, { 196, 10, -4 }, { -22024, 10, -4 }, { 20082, 10, -4 }, { -1352, 10, -4 }, { -69, 10, -2 }, { 3173, 10, -4 }, { -555, 10, -4 }, { 9409, 10, -4 }, { 7606, 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 "00B679F000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1018166, 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 { 45811, 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 18410856577000046198", "10411042 1 17689433781066290466", "10493431 412 18408603690717098349", "10595046 47 18413103945108023725", "10937287 8 18410855481751211042", "1200032 147 17822585988310309452", "12107183 9 18335123290642657450", "12390115 104 18339935920781014899", "12422481 6 17313094250748339644", "12788726 201 17541117783866066398", "13140716 1 18334569123191123858", "13540713 5 18339341037836302207", "13878862 14 18118101599083607701", "13885169 86 18263654011739091605", "13955234 65 18261954016480568066", "13965767 371 18114450215683604396", "14251764 75 18412271639900985193", "14257110 125 18410013251506994021", "14347332 77 9727640501067736987", "14429114 114 18341890749846400217", "14528608 73 18343019969730612349", "14739800 52 18200580467187077056", "14790565 3 18191594257532638652", "14840074 17 17604155916528653900", "14848178 96 18411978044383964752", "14849402 71 18264209115166493154", "15142526 21 18260830384564130843", "15198563 99 17626939030612687023", "15342168 16 18407759227052957685", "15475509 35 16226887714427562002", "20567600 9 18339091388893795956", "21033648 144 18260822683972397911", "21033648 29 18197774621420132832", "21307412 95 8356613298469493736", "21756936 100 18271238434330266332", "23559900 14 18129378198638147862", "23845131 108 18260547835872262147", "245318 6 17896337971883130421", "25147074 1 18337372912017087478", "2748736 6 18409438202852694309", "283562 15 18047464809981159379", "2838139 119 18201431510614280404", "312425 54 12829750908922039101", "335352 9 18410575042568539838", "34797466 226 17846503591586761701", "350125 39 18264488395551818620", "38570 142 18340500996985932268", "44249763 50 17273120522168171368", "469060 322 18046645656943831795", "474 4 18333452031981889621", "5104073 3 18187078468482108042", "5252454 2 18411127043811436468", "5385378 56 18335416851388202658", "550186 72 18410291420330084453", "633830 44 18342172224564037695", "636775 72 17836363019304532456", "67856867 119 18266736888135093555", "7064713 232 18261671596937892044", "7288768 16 18113617919456286627", "7808743 9 18411133683946764753", "86090 222 14418681486423964800", "960060 61 11743829296230384168", "9849439 229 18339071709406373848", "9981440 41 18262796410123264850" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47873, 10, -2 }, { 1483, 10, -2 }, { 431, 10, -2 }, { 91, 10, -2 }, { 1091, 10, -2 }, { 2, 10, 0 }, { -3, 10, -2 }, { -1715, 10, -2 }, { 1, 10, -2 }, { -214, 10, -2 }, { 78, 10, -2 }, { -95, 10, -2 }, { -44, 10, -2 }, { -105, 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 { 1064733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2532, 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, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.14", "11 0.62", "12 0.5", "13 0.03", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.06", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.62", "30 0.4", "31 0.4", "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 -0.51", "5 -0.49", "6 -0.46", "7 -0.85", "8 0.51", "9 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 1 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "3 4 7 12 cation", "5 2 4 8 9 12 rings", "6 13 15 16 18 19 20 rings", "6 17 21 22 23 24 25 rings", "6 2 3 8 10 11 14 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }