PC-Compounds ::= { { id { id cid 60194688 }, 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 }, element { s, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 16, 18, 7, 8, 12, 24, 15, 38, 15, 16, 19, 9, 10, 15, 12, 14, 25, 26, 27, 28, 29, 30, 13, 16, 17, 13, 31, 17, 32, 33, 19, 20, 21, 22, 34, 23, 35, 23, 36, 37, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { -29597, 10, -4 }, { 34003, 10, -4 }, { 20465, 10, -4 }, { 64878, 10, -4 }, { 59949, 10, -4 }, { -29416, 10, -4 }, { 41574, 10, -4 }, { 20392, 10, -4 }, { 37787, 10, -4 }, { 38408, 10, -4 }, { -7376, 10, -4 }, { 13624, 10, -4 }, { -26, 10, -3 }, { 13276, 10, -4 }, { 56177, 10, -4 }, { -21736, 10, -4 }, { -608, 10, -4 }, { -44777, 10, -4 }, { -42662, 10, -4 }, { -57632, 10, -4 }, { -53823, 10, -4 }, { -68505, 10, -4 }, { -66649, 10, -4 }, { 22509, 10, -4 }, { 44616, 10, -4 }, { 38479, 10, -4 }, { 27727, 10, -4 }, { 44758, 10, -4 }, { 40662, 10, -4 }, { 28141, 10, -4 }, { -5375, 10, -4 }, { 18368, 10, -4 }, { -5558, 10, -4 }, { -59156, 10, -4 }, { -52487, 10, -4 }, { -7854, 10, -3 }, { -75226, 10, -4 }, { 74208, 10, -4 }, { 2813, 10, -3 }, { 28309, 10, -4 }, { 12915, 10, -4 } }, y { { -16898, 10, -4 }, { -503, 10, -4 }, { 21375, 10, -4 }, { -7582, 10, -4 }, { -1, 10, -2 }, { 8866, 10, -4 }, { -5329, 10, -4 }, { -703, 10, -4 }, { -19927, 10, -4 }, { 347, 10, -3 }, { -1362, 10, -4 }, { 10278, 10, -4 }, { 9948, 10, -4 }, { -12012, 10, -4 }, { -3997, 10, -4 }, { -1707, 10, -4 }, { -12342, 10, -4 }, { -8924, 10, -4 }, { 4889, 10, -4 }, { -14492, 10, -4 }, { 13409, 10, -4 }, { -5839, 10, -4 }, { 7934, 10, -4 }, { 3155, 10, -3 }, { -2458, 10, -3 }, { -25766, 10, -4 }, { -21157, 10, -4 }, { 603, 10, -4 }, { 13996, 10, -4 }, { 2497, 10, -4 }, { 18581, 10, -4 }, { -20516, 10, -4 }, { -21307, 10, -4 }, { -25236, 10, -4 }, { 24184, 10, -4 }, { -9942, 10, -4 }, { 1451, 10, -3 }, { -6641, 10, -4 }, { 39692, 10, -4 }, { 27668, 10, -4 }, { 35473, 10, -4 } }, z { { 1466, 10, -4 }, { 6805, 10, -4 }, { -3786, 10, -4 }, { -9972, 10, -4 }, { 10803, 10, -4 }, { 29, 10, -3 }, { -4299, 10, -4 }, { 5473, 10, -4 }, { -6614, 10, -4 }, { -16357, 10, -4 }, { 2861, 10, -4 }, { 163, 10, -4 }, { -1144, 10, -4 }, { 9476, 10, -4 }, { -186, 10, -4 }, { 1513, 10, -4 }, { 8172, 10, -4 }, { -349, 10, -4 }, { -788, 10, -4 }, { -1315, 10, -4 }, { -2247, 10, -4 }, { -2751, 10, -4 }, { -3214, 10, -4 }, { 6001, 10, -4 }, { -13822, 10, -4 }, { 2635, 10, -4 }, { -10746, 10, -4 }, { -24838, 10, -4 }, { -14373, 10, -4 }, { -19987, 10, -4 }, { -5345, 10, -4 }, { 1392, 10, -3 }, { 11778, 10, -4 }, { -961, 10, -4 }, { -262, 10, -3 }, { -3516, 10, -4 }, { -4336, 10, -4 }, { -7096, 10, -4 }, { 1348, 10, -4 }, { 14433, 10, -4 }, { 9517, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967F8000000001" }, { 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 { 913384, 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 { 50894, 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 18120373421934242226", "10366900 7 17530682109043927217", "106641 1 11239706475355780838", "11089746 13 18409162229981589117", "11315181 36 18060140951294444313", "11796584 16 16845573127794605951", "12107183 9 17686611343697133953", "12166972 35 17989205958233298353", "12236239 1 18040715861474746539", "12403259 415 17968083240700207437", "12516196 113 18202281398721558072", "13288520 33 18341895199837700007", "13540713 4 17972893728419648194", "13668630 136 16917353636328100527", "13685833 64 18273216404409675875", "13862211 1 18333729096528490442", "14170010 4 18201434805123202536", "14528608 73 18260546753814153615", "15183329 4 18409172095305138397", "15196674 1 18336825398892909601", "15788980 27 17346876758807790221", "15849732 13 17917991685413488796", "1601671 61 18335137561874670726", "17844677 252 18343588460365970841", "18608769 82 17604441799027695659", "18681886 176 18343575274462710595", "20612939 158 18260834833791630845", "21267235 1 18408890659526634227", "21285901 2 18263650576202319174", "21641784 216 16588595184134922157", "21709351 56 18409721881479242325", "21859007 373 18189313733057098037", "221357 26 18409446977380793445", "22224240 67 15410887458387812550", "22393880 68 18261104201856595899", "23522609 53 17897187774175652669", "23559900 14 18343013432695312665", "23569943 247 17982741774813607930", "23576562 1 17897457296120527182", "29717793 49 18272655648925904900", "3004659 81 18259707796350983388", "3009799 131 18412825785329230904", "335352 9 18408040723256630327", "3411729 13 18193829569642452416", "34797466 226 17203331130714072104", "350125 39 18334010580021574701", "3545911 37 18409165507173524395", "4073 2 18041282178862064907", "4214541 1 18409728470143742241", "4340502 62 16415755328462785446", "5104073 3 18334856169325369881", "542803 24 16877661258339130227", "59755656 215 18410292488884975183", "59755656 520 16515401889650229843", "6328613 192 18040443225625309412", "633830 44 18187919651138867359" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4693, 10, -1 }, { 1686, 10, -2 }, { 205, 10, -2 }, { 95, 10, -2 }, { 828, 10, -2 }, { 11, 10, -1 }, { 11, 10, -2 }, { -235, 10, -2 }, { 303, 10, -2 }, { -62, 10, -2 }, { -15, 10, -2 }, { -106, 10, -2 }, { -5, 10, -2 }, { 48, 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 { 1012812, 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 { 2601, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 18, 5, 13, 21, 11, 19, 15, 12, 6, 4, 20, 7, 16, 10, 2, 14, 8, 17, 3, 9 } } } } }, 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 { "30", "1 -0.08", "11 0.05", "12 0.08", "13 -0.15", "14 -0.15", "15 0.66", "16 0.33", "17 -0.15", "18 0.04", "19 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.28", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 0.34", "8 0.08" } }, { 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 { 5, 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 acceptor", "3 4 5 15 anion", "3 7 9 10 hydrophobe", "5 1 6 16 18 19 rings", "6 18 19 20 21 22 23 rings", "6 8 11 12 13 14 17 rings" } } }, count { heavy-atom 24, 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 } } }