PC-Compounds ::= { { id { id cid 70610618 }, 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 { cl, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 12, 18, 20, 19, 38, 19, 6, 7, 11, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 10, 28, 29, 30, 31, 12, 13, 15, 16, 32, 15, 16, 17, 33, 34, 18, 19, 35, 36, 37, 39, 40, 41 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 14, top 18, bottom 19, below 35, parity any, type tetrahedral } }, 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 { { -1174, 10, -3 }, { 4821, 10, -3 }, { 47447, 10, -4 }, { 27756, 10, -4 }, { -29444, 10, -4 }, { -35416, 10, -4 }, { -3637, 10, -3 }, { -50565, 10, -4 }, { -51515, 10, -4 }, { -57393, 10, -4 }, { -1438, 10, -3 }, { -5732, 10, -4 }, { -9235, 10, -4 }, { 13205, 10, -4 }, { 806, 10, -3 }, { 4557, 10, -4 }, { 27945, 10, -4 }, { 35457, 10, -4 }, { 34088, 10, -4 }, { 55064, 10, -4 }, { -32079, 10, -4 }, { -30865, 10, -4 }, { -33225, 10, -4 }, { -34248, 10, -4 }, { -32491, 10, -4 }, { -54576, 10, -4 }, { -5287, 10, -3 }, { -53876, 10, -4 }, { -56191, 10, -4 }, { -56283, 10, -4 }, { -68137, 10, -4 }, { -1574, 10, -3 }, { 14777, 10, -4 }, { 8396, 10, -4 }, { 29947, 10, -4 }, { 36802, 10, -4 }, { 29669, 10, -4 }, { 5115, 10, -3 }, { 64775, 10, -4 }, { 56729, 10, -4 }, { 49439, 10, -4 } }, y { { 4917, 10, -4 }, { -13098, 10, -4 }, { 14606, 10, -4 }, { 23779, 10, -4 }, { -379, 10, -4 }, { -14146, 10, -4 }, { 10767, 10, -4 }, { -14306, 10, -4 }, { 10505, 10, -4 }, { -3185, 10, -4 }, { -135, 10, -4 }, { 2176, 10, -4 }, { -2305, 10, -4 }, { 143, 10, -4 }, { 2315, 10, -4 }, { -2168, 10, -4 }, { 294, 10, -4 }, { -10481, 10, -4 }, { 1408, 10, -3 }, { -23381, 10, -4 }, { 1464, 10, -4 }, { -21878, 10, -4 }, { -16911, 10, -4 }, { 9777, 10, -4 }, { 20565, 10, -4 }, { -24023, 10, -4 }, { -13155, 10, -4 }, { 1309, 10, -3 }, { 18139, 10, -4 }, { -5139, 10, -4 }, { -3196, 10, -4 }, { -413, 10, -3 }, { 4108, 10, -4 }, { -3879, 10, -4 }, { -1464, 10, -4 }, { -7234, 10, -4 }, { -19805, 10, -4 }, { 23502, 10, -4 }, { -24913, 10, -4 }, { -20487, 10, -4 }, { -32756, 10, -4 } }, z { { -27542, 10, -4 }, { 3138, 10, -4 }, { 5109, 10, -4 }, { -1325, 10, -4 }, { -2737, 10, -4 }, { 668, 10, -4 }, { 5298, 10, -4 }, { -1309, 10, -4 }, { 3303, 10, -4 }, { 6599, 10, -4 }, { -896, 10, -4 }, { -11595, 10, -4 }, { 11887, 10, -4 }, { 3273, 10, -4 }, { -951, 10, -3 }, { 13972, 10, -4 }, { 5529, 10, -4 }, { -2641, 10, -4 }, { 264, 10, -3 }, { -3859, 10, -4 }, { -13196, 10, -4 }, { -5647, 10, -4 }, { 11056, 10, -4 }, { 16016, 10, -4 }, { 2241, 10, -4 }, { 1785, 10, -4 }, { -11972, 10, -4 }, { -7093, 10, -4 }, { 9623, 10, -4 }, { 17337, 10, -4 }, { 4445, 10, -4 }, { 20394, 10, -4 }, { -17876, 10, -4 }, { 23993, 10, -4 }, { 16195, 10, -4 }, { -13036, 10, -4 }, { -2646, 10, -4 }, { 3274, 10, -4 }, { 922, 10, -4 }, { -14281, 10, -4 }, { -3399, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04356EBA00000001" }, { 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 { 44256, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30511, 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 { "10366900 7 16515686623810746480", "10595046 47 18270963569466654921", "10670039 82 15502654837509046006", "11405975 8 18342178860224894379", "12107183 9 17837214770693250667", "12236239 1 17561080324344365248", "12553582 1 16298105389055835383", "12670546 56 18411416215807060105", "13140716 1 16082224067554520041", "13167823 11 18412543227936690355", "13533116 47 18273496767322244570", "13544592 145 18114185233070210706", "13583140 156 17845931965129404907", "13675066 3 17489298668674885434", "13760787 19 17988923413572087271", "13862211 1 16226042314697666867", "14289901 80 18269555095023799915", "14341114 176 18411705387170109865", "14350574 20 18260267421957811662", "15788980 27 17775564230327005903", "15806764 133 17967802826337800236", "15848702 151 18334856134126769708", "15880784 105 18410015459542054243", "16752209 62 15719379621081705484", "16945 1 16153421761773543217", "17834072 33 18412828001284409707", "17844677 252 18412270519061947561", "1813 80 16950282918510319701", "18186145 218 18113890559437121888", "18222031 100 16588025731812055647", "19784866 240 18129952178568322750", "20645477 70 18411982447358452402", "21267235 1 17386017165539168667", "21641784 216 14562812097279000223", "23402539 116 18131346393893380349", "23536379 177 18342740702092499635", "23557571 272 17676476272481098356", "23559900 14 18411980278014567034", "23569914 2 17620699121399808289", "23569943 247 17606113987892583171", "3004659 81 18202287991944847578", "314173 85 17022618684948405957", "3286 77 18408324376177262516", "4072396 5 16271929276788698047", "4214541 1 18412545384268404569", "465052 167 18272939297720966022", "5104073 3 18201723967980558283", "633830 44 18113614607767319891", "7495541 125 17632293531874797779", "77779 3 18412545435618030097", "8272917 22 18272376364825646158", "9971528 1 17967817166895776604", "9981440 41 16744819646467443573" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39585, 10, -2 }, { 1239, 10, -2 }, { 176, 10, -2 }, { 142, 10, -2 }, { 24, 10, -2 }, { 6, 10, -2 }, { -1, 10, 0 }, { 363, 10, -2 }, { 194, 10, -2 }, { -197, 10, -2 }, { -3, 10, -2 }, { 45, 10, -2 }, { -24, 10, -2 }, { 39, 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 { 810032, 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 { 2296, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 26, 54, 5, 46, 43, 44, 55, 21, 3, 41, 56, 38, 51, 42, 47, 15, 9, 23, 28, 50, 16, 30, 52, 14, 53, 49, 48, 40, 39, 34, 22, 24, 20, 33, 31, 35, 12, 37, 25, 45, 27, 32, 18, 19, 13, 7, 11, 36, 8, 2, 6, 17, 29, 10, 4 } } } } }, 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 { "19", "1 -0.18", "11 -0.14", "12 0.18", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.2", "18 0.28", "19 0.66", "2 -0.56", "20 0.28", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "38 0.5", "4 -0.57", "5 0.14" } }, { 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 { 62, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 19 anion", "6 11 12 13 14 15 16 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }