PC-Compounds ::= { { id { id cid 56593120 }, 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, 43, 44, 45, 46, 47 }, element { o, o, n, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 18, 47, 11, 12, 16, 5, 6, 16, 17, 19, 8, 9, 10, 22, 13, 14, 15, 11, 23, 24, 12, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 18, 19, 20, 21, 40, 41, 42, 43, 44, 45, 46 }, order { double, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 593, 10, -4 }, { 56129, 10, -4 }, { -606, 10, -3 }, { 15817, 10, -4 }, { 20399, 10, -4 }, { 25116, 10, -4 }, { -32675, 10, -4 }, { -4643, 10, -3 }, { -21582, 10, -4 }, { -30353, 10, -4 }, { -7628, 10, -4 }, { -16405, 10, -4 }, { -5736, 10, -3 }, { -48609, 10, -4 }, { -47387, 10, -4 }, { 2823, 10, -4 }, { 33335, 10, -4 }, { 42362, 10, -4 }, { 36192, 10, -4 }, { 38692, 10, -4 }, { 43032, 10, -4 }, { -32087, 10, -4 }, { -21919, 10, -4 }, { -22397, 10, -4 }, { -3756, 10, -3 }, { -31114, 10, -4 }, { -5921, 10, -4 }, { -299, 10, -4 }, { -14713, 10, -4 }, { -15385, 10, -4 }, { -56133, 10, -4 }, { -57528, 10, -4 }, { -67304, 10, -4 }, { -46622, 10, -4 }, { -4235, 10, -3 }, { -58986, 10, -4 }, { -46442, 10, -4 }, { -40326, 10, -4 }, { -57337, 10, -4 }, { 45509, 10, -4 }, { 28641, 10, -4 }, { 39027, 10, -4 }, { 45836, 10, -4 }, { 46438, 10, -4 }, { 33252, 10, -4 }, { 50199, 10, -4 }, { 61529, 10, -4 } }, y { { -27646, 10, -4 }, { 8544, 10, -4 }, { -6336, 10, -4 }, { -11176, 10, -4 }, { 862, 10, -4 }, { -19727, 10, -4 }, { 537, 10, -3 }, { 7014, 10, -4 }, { 9815, 10, -4 }, { -9181, 10, -4 }, { 7545, 10, -4 }, { -1088, 10, -3 }, { 2782, 10, -4 }, { 2172, 10, -3 }, { -1784, 10, -4 }, { -15774, 10, -4 }, { 168, 10, -4 }, { 1146, 10, -3 }, { -12301, 10, -4 }, { 2417, 10, -3 }, { 15355, 10, -4 }, { 11692, 10, -4 }, { 4224, 10, -4 }, { 20448, 10, -4 }, { -12349, 10, -4 }, { -16117, 10, -4 }, { 14141, 10, -4 }, { 9884, 10, -4 }, { -2136, 10, -3 }, { -4935, 10, -4 }, { 7827, 10, -4 }, { -8022, 10, -4 }, { 5412, 10, -4 }, { 28444, 10, -4 }, { 24802, 10, -4 }, { 23399, 10, -4 }, { -12482, 10, -4 }, { 981, 10, -4 }, { -557, 10, -4 }, { -16377, 10, -4 }, { 27767, 10, -4 }, { 22011, 10, -4 }, { 32279, 10, -4 }, { 6833, 10, -4 }, { 18514, 10, -4 }, { 23474, 10, -4 }, { 16391, 10, -4 } }, z { { 22, 10, -2 }, { 246, 10, -3 }, { -5005, 10, -4 }, { 2433, 10, -4 }, { -1817, 10, -4 }, { 7446, 10, -4 }, { -409, 10, -3 }, { 2327, 10, -4 }, { 5537, 10, -4 }, { -8382, 10, -4 }, { -351, 10, -4 }, { -14298, 10, -4 }, { -7637, 10, -4 }, { 6269, 10, -4 }, { 1491, 10, -3 }, { 146, 10, -4 }, { 1376, 10, -4 }, { -1218, 10, -4 }, { 6988, 10, -4 }, { 6978, 10, -4 }, { -16271, 10, -4 }, { -13067, 10, -4 }, { 14935, 10, -4 }, { 7992, 10, -4 }, { -1598, 10, -3 }, { 42, 10, -4 }, { -8932, 10, -4 }, { 7417, 10, -4 }, { -1701, 10, -3 }, { -23456, 10, -4 }, { -17285, 10, -4 }, { -9381, 10, -4 }, { -3831, 10, -4 }, { -2151, 10, -4 }, { 14704, 10, -4 }, { 9397, 10, -4 }, { 12896, 10, -4 }, { 22777, 10, -4 }, { 19404, 10, -4 }, { 1062, 10, -3 }, { 4527, 10, -4 }, { 17722, 10, -4 }, { 5157, 10, -4 }, { -22271, 10, -4 }, { -20056, 10, -4 }, { -1796, 10, -3 }, { 502, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F8AE000000001" }, { 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 { 610266, 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 { 45731, 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 { "10090160 65 18260265235497412275", "10498660 4 17989488523841395304", "10670039 82 17560814173241865568", "10681291 71 18411427232213545006", "11045977 3 17894918412261117291", "11089746 13 18201995551684645100", "12236239 1 18343861095677208151", "12403259 118 18268136562031697369", "12403814 3 18260822671082279445", "12616971 3 18340196410568837199", "12633257 1 16226052231524172728", "12788726 201 17346323644002800257", "12839892 36 13479133488830449257", "12892183 10 13623792961116097084", "1420 369 7853577915325824000", "14251764 75 17680446729460853524", "14341114 328 18413103957344351855", "14528608 73 18342454842139010221", "14573314 32 14620798193280958649", "146900 427 18412833473431480529", "14787075 74 18410855482278537123", "14790565 3 18342178851835731409", "14848178 5 10665223786966698937", "15183329 4 17131564864233751772", "15239154 128 18343580750451197049", "15342168 16 18114186371130666076", "17349148 13 11241972559956054497", "18186145 218 18335695031819315230", "204376 136 18407761439024762547", "20739085 24 18115032900652970532", "21033648 29 17386268944331416252", "21069387 34 9871465456470063823", "21652331 79 18410290298351388429", "21756936 100 18341048622696546606", "22079108 93 18261113010533891747", "22620623 9 16414338139120207455", "22854114 59 17967251992064691759", "23198884 109 16200157598760445233", "23366157 5 17556030091244793511", "23402655 69 18273493494456613180", "23559900 14 18125157126565555763", "25147074 1 18339341042215483622", "32948 21 14117529704976427587", "3472631 163 18130787897019594924", "34797466 226 16343699984518351785", "350125 39 18336264518923820924", "38570 142 17387157427816818788", "4340502 62 17530967977587409643", "44154327 71 18408324384772699180", "474 4 18187366549413554580", "5104073 3 18333728018075098211", "59682541 52 12966572963947236369", "59755656 520 18259983795039280218", "6034566 193 17534640496637799964", "633830 44 18341892957052862959", "8988823 20 12829494808617004342", "90127 26 18339090280818178403" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40051, 10, -2 }, { 1273, 10, -2 }, { 228, 10, -2 }, { 115, 10, -2 }, { 189, 10, -2 }, { 19, 10, -2 }, { -19, 10, -2 }, { -677, 10, -2 }, { 59, 10, -2 }, { -13, 10, -1 }, { 33, 10, -2 }, { 24, 10, -2 }, { -5, 10, -2 }, { -106, 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 { 822028, 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 { 2319, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 89, 53, 25, 34, 10, 75, 104, 111, 82, 28, 19, 73, 105, 21, 56, 5, 60, 3, 9, 95, 48, 65, 94, 4, 88, 35, 33, 26, 8, 101, 84, 85, 92, 17, 86, 2, 68, 41, 108, 109, 97, 13, 51, 79, 93, 36, 11, 96, 43, 38, 64, 90, 100, 29, 42, 110, 27, 76, 106, 52, 47, 99, 23, 30, 71, 44, 70, 87, 58, 16, 6, 67, 15, 74, 98, 80, 107, 20, 7, 18, 46, 55, 103, 40, 83, 14, 50, 63, 49, 66, 31, 81, 39, 12, 62, 24, 59, 61, 69, 37, 22, 102, 54, 72, 32, 57, 78, 91, 45 } } } } }, 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 { "14", "1 -0.57", "11 0.3", "12 0.3", "16 0.64", "17 0.11", "18 0.46", "19 0.14", "2 -0.68", "3 -0.66", "4 0.83", "40 0.15", "47 0.4", "5 -0.71", "6 -0.71" } }, { 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 { 52, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 5 acceptor", "1 6 acceptor", "3 18 20 21 hydrophobe", "4 8 13 14 15 hydrophobe", "5 4 5 6 17 19 rings", "6 3 7 9 10 11 12 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 } } }