PC-Compounds ::= { { id { id cid 2840828 }, 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 { cl, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 19, 12, 13, 16, 9, 12, 13, 13, 16, 37, 8, 9, 24, 25, 10, 26, 27, 28, 29, 11, 30, 31, 15, 32, 33, 14, 16, 17, 34, 35, 36, 18, 38, 19, 20, 21, 22, 39, 23, 40, 23, 41, 42 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 12, lbottom 16, right 17, rtop 18, rbottom 38, parity any, 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, 40, 41, 42 }, conformers { { x { { 21439, 10, -4 }, { 5094, 10, -4 }, { -20006, 10, -4 }, { 23681, 10, -4 }, { -791, 10, -3 }, { 1826, 10, -4 }, { -28331, 10, -4 }, { -40451, 10, -4 }, { -19159, 10, -4 }, { -4974, 10, -3 }, { -62187, 10, -4 }, { 4013, 10, -4 }, { -9455, 10, -4 }, { 15387, 10, -4 }, { -71796, 10, -4 }, { 14356, 10, -4 }, { 27095, 10, -4 }, { 29894, 10, -4 }, { 27657, 10, -4 }, { 34901, 10, -4 }, { 30473, 10, -4 }, { 37716, 10, -4 }, { 35502, 10, -4 }, { -22655, 10, -4 }, { -3179, 10, -3 }, { -37064, 10, -4 }, { -45989, 10, -4 }, { -15697, 10, -4 }, { -24895, 10, -4 }, { -44207, 10, -4 }, { -52884, 10, -4 }, { -59126, 10, -4 }, { -67528, 10, -4 }, { -75381, 10, -4 }, { -66917, 10, -4 }, { -80471, 10, -4 }, { 676, 10, -4 }, { 3565, 10, -3 }, { 36684, 10, -4 }, { 28805, 10, -4 }, { 4163, 10, -3 }, { 37694, 10, -4 } }, y { { 13525, 10, -4 }, { 6196, 10, -4 }, { -33108, 10, -4 }, { -34321, 10, -4 }, { -1316, 10, -3 }, { -33195, 10, -4 }, { -382, 10, -4 }, { 6912, 10, -4 }, { -6113, 10, -4 }, { 12005, 10, -4 }, { 19123, 10, -4 }, { -5754, 10, -4 }, { -26876, 10, -4 }, { -135, 10, -2 }, { 23577, 10, -4 }, { -27835, 10, -4 }, { -7271, 10, -4 }, { 6865, 10, -4 }, { 16864, 10, -4 }, { 9892, 10, -4 }, { 30126, 10, -4 }, { 23155, 10, -4 }, { 33272, 10, -4 }, { 6524, 10, -4 }, { -8478, 10, -4 }, { 15333, 10, -4 }, { 104, 10, -4 }, { 1964, 10, -4 }, { -13005, 10, -4 }, { 18864, 10, -4 }, { 3542, 10, -4 }, { 2788, 10, -3 }, { 12438, 10, -4 }, { 15002, 10, -4 }, { 30557, 10, -4 }, { 28605, 10, -4 }, { -43015, 10, -4 }, { -12598, 10, -4 }, { 2127, 10, -4 }, { 38133, 10, -4 }, { 25606, 10, -4 }, { 43598, 10, -4 } }, z { { 25598, 10, -4 }, { -6953, 10, -4 }, { -4183, 10, -4 }, { 9584, 10, -4 }, { -6132, 10, -4 }, { 251, 10, -3 }, { -885, 10, -4 }, { -6777, 10, -4 }, { -11644, 10, -4 }, { 4273, 10, -4 }, { -1068, 10, -4 }, { -4244, 10, -4 }, { -2741, 10, -4 }, { 1393, 10, -4 }, { 9847, 10, -4 }, { 4937, 10, -4 }, { 3381, 10, -4 }, { 444, 10, -4 }, { 9812, 10, -4 }, { -12156, 10, -4 }, { 6532, 10, -4 }, { -15436, 10, -4 }, { -6093, 10, -4 }, { 548, 10, -3 }, { 5665, 10, -4 }, { -12928, 10, -4 }, { -13352, 10, -4 }, { -18198, 10, -4 }, { -17961, 10, -4 }, { 10807, 10, -4 }, { 10509, 10, -4 }, { -6913, 10, -4 }, { -7926, 10, -4 }, { 15629, 10, -4 }, { 16723, 10, -4 }, { 5462, 10, -4 }, { 4872, 10, -4 }, { 7478, 10, -4 }, { -19554, 10, -4 }, { 13693, 10, -4 }, { -25266, 10, -4 }, { -8649, 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 "002B58FC00000001" }, { 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 { 487679, 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 { 40596, 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 { "10165383 225 18261403234432915796", "10411042 1 17688873029661293047", "10937287 8 18337672039298133613", "11720765 8 17774735151922067844", "1200032 147 17895488015467617724", "12173636 292 18048873288844783766", "12390115 104 18193289695624399133", "12788726 201 17688018030536963531", "13140716 1 18262225720728303434", "13878862 14 18119226408453944013", "13955234 65 18188772738891493683", "13965767 371 18042104596612068772", "14178342 30 18193256710360117522", "14251740 57 12829488112932191505", "14251764 75 18337398252588027405", "14790565 3 18191876836442226685", "14848178 96 18412258450283142373", "14849402 71 18337113341478373379", "14955137 171 18122626054698075114", "151778 21 18408601444338510557", "15238133 3 18272082816648705688", "15342168 16 18408886235451837325", "15342816 4 9151179787007686009", "15475509 35 16154551948258526699", "15475509 8 17842568348897356342", "17868525 174 17831008036292510825", "18785283 64 18262515875707188663", "20465049 17 18339095799677139262", "20510252 161 17906451387267124098", "20567600 9 18341622464529223253", "21285901 2 12391213973676060523", "2303208 19 13182723872261983165", "23845131 108 18333450963226662419", "283562 15 17903348561185414479", "3178227 256 18189904118986877250", "34797466 226 15051432943876860481", "44555599 121 17984140350221671481", "474 4 18410289207803981685", "5048184 11 18337107989865012445", "5104073 3 18187640340783534955", "5252454 2 18409443717521695541", "57527573 199 17630016451900121872", "57527585 21 17335331018748491468", "633830 44 18342453785218314405", "7808743 9 18192993944282417620", "7970288 3 9439137437311572877", "9849439 229 18269261521256696065", "9999458 23 18261396611461502318" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44763, 10, -2 }, { 1132, 10, -2 }, { 459, 10, -2 }, { 142, 10, -2 }, { 2632, 10, -2 }, { 247, 10, -2 }, { 56, 10, -2 }, { -1405, 10, -2 }, { 91, 10, -2 }, { -191, 10, -2 }, { 49, 10, -2 }, { -117, 10, -2 }, { -78, 10, -2 }, { -161, 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 { 926352, 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 { 2541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 8, 18, 31, 4, 24, 13, 25, 3, 2, 20, 6, 32, 28, 7, 15, 30, 21, 17, 27, 12, 19, 9, 22, 5, 14, 29, 26, 11, 10, 16 } } } } }, 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 { "24", "1 -0.18", "12 0.62", "13 0.69", "14 0.03", "16 0.62", "17 -0.18", "18 0.03", "19 0.18", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "37 0.37", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.42", "6 -0.49", "9 0.3" } }, { 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 { 64, 10, -1 } }, { 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 { "8", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "4 7 8 10 11 hydrophobe", "6 18 19 20 21 22 23 rings", "6 5 6 12 13 14 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }