PC-Compounds ::= { { id { id cid 68116677 }, 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 { cl, cl, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 25 }, aid2 { 20, 20, 14, 19, 13, 39, 15, 40, 18, 41, 19, 23, 12, 23, 31, 24, 46, 47, 12, 13, 16, 26, 14, 27, 15, 28, 20, 21, 17, 29, 18, 19, 18, 22, 30, 32, 33, 34, 35, 36, 37, 38, 24, 25, 42, 43, 44, 45 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 16, bottom 13, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 14, bottom 11, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 15, bottom 11, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 12, bottom 20, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 13, bottom 17, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 15, top 18, bottom 22, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 10, top 25, bottom 23, below 42, parity counterclockwise, 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, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -3766, 10, -3 }, { -36875, 10, -4 }, { -8144, 10, -4 }, { 13901, 10, -4 }, { 37855, 10, -4 }, { 29615, 10, -4 }, { 10051, 10, -4 }, { -19737, 10, -4 }, { -9445, 10, -4 }, { -2956, 10, -3 }, { 8015, 10, -4 }, { -7054, 10, -4 }, { 15848, 10, -4 }, { -14446, 10, -4 }, { 30852, 10, -4 }, { 13305, 10, -4 }, { 33867, 10, -4 }, { 24936, 10, -4 }, { 5215, 10, -4 }, { -29032, 10, -4 }, { -14563, 10, -4 }, { 32789, 10, -4 }, { -15659, 10, -4 }, { -17039, 10, -4 }, { -17035, 10, -4 }, { 9273, 10, -4 }, { -10699, 10, -4 }, { 12347, 10, -4 }, { 34575, 10, -4 }, { 44293, 10, -4 }, { -6556, 10, -4 }, { -29745, 10, -4 }, { -19508, 10, -4 }, { -18956, 10, -4 }, { -4369, 10, -4 }, { 22666, 10, -4 }, { 35304, 10, -4 }, { 3972, 10, -3 }, { 17373, 10, -4 }, { 47337, 10, -4 }, { 23046, 10, -4 }, { -8627, 10, -4 }, { -7865, 10, -4 }, { -17588, 10, -4 }, { -25499, 10, -4 }, { -29087, 10, -4 }, { -3076, 10, -3 } }, y { { 391, 10, -3 }, { 286, 10, -2 }, { 22881, 10, -4 }, { -11427, 10, -4 }, { -18427, 10, -4 }, { 15831, 10, -4 }, { 32526, 10, -4 }, { -23866, 10, -4 }, { -7571, 10, -4 }, { -23777, 10, -4 }, { 4466, 10, -4 }, { 1885, 10, -4 }, { -8402, 10, -4 }, { 15206, 10, -4 }, { -6439, 10, -4 }, { 1204, 10, -3 }, { -2446, 10, -4 }, { 8865, 10, -4 }, { 23375, 10, -4 }, { 12973, 10, -4 }, { 24126, 10, -4 }, { -1425, 10, -3 }, { -19777, 10, -4 }, { -27673, 10, -4 }, { -42629, 10, -4 }, { 11161, 10, -4 }, { -2572, 10, -4 }, { -17134, 10, -4 }, { 1306, 10, -4 }, { 1003, 10, -4 }, { -4962, 10, -4 }, { 7482, 10, -4 }, { 33772, 10, -4 }, { 1921, 10, -3 }, { 27004, 10, -4 }, { -18427, 10, -4 }, { -11112, 10, -4 }, { -2229, 10, -3 }, { -4014, 10, -4 }, { -16722, 10, -4 }, { 22324, 10, -4 }, { -25382, 10, -4 }, { -45541, 10, -4 }, { -48426, 10, -4 }, { -45571, 10, -4 }, { -13963, 10, -4 }, { -29059, 10, -4 } }, z { { -13383, 10, -4 }, { 2049, 10, -4 }, { 5456, 10, -4 }, { -26739, 10, -4 }, { -13889, 10, -4 }, { 19609, 10, -4 }, { 14413, 10, -4 }, { -9776, 10, -4 }, { 3125, 10, -4 }, { 20468, 10, -4 }, { -9388, 10, -4 }, { -7614, 10, -4 }, { -12891, 10, -4 }, { -5153, 10, -4 }, { -10628, 10, -4 }, { 2543, 10, -4 }, { 3937, 10, -4 }, { 8603, 10, -4 }, { 7834, 10, -4 }, { -836, 10, -4 }, { -17696, 10, -4 }, { 13717, 10, -4 }, { 1077, 10, -4 }, { 14033, 10, -4 }, { 1113, 10, -3 }, { -18, 10, -1 }, { -1695, 10, -3 }, { -7304, 10, -4 }, { -17465, 10, -4 }, { 4258, 10, -4 }, { 12509, 10, -4 }, { 8592, 10, -4 }, { -16239, 10, -4 }, { -26427, 10, -4 }, { -20498, 10, -4 }, { 13962, 10, -4 }, { 23913, 10, -4 }, { 11041, 10, -4 }, { -31987, 10, -4 }, { -12559, 10, -4 }, { 22543, 10, -4 }, { 20679, 10, -4 }, { 5885, 10, -4 }, { 20409, 10, -4 }, { 4814, 10, -4 }, { 23189, 10, -4 }, { 29103, 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 "040F60C500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 637058, 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 { 60927, 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 { "108634 29 18047453798317521743", "10906281 52 18059581222414085600", "1100329 8 17688304591271975883", "11582403 64 16757957384104914304", "12633257 1 18341603802716396344", "12714826 92 18188507850814787723", "12716301 132 18335714818411796875", "13140716 1 17978218693176964481", "13965767 371 17482852442338659675", "14022347 108 18197509432658409412", "14115302 16 18190188901557468996", "14223421 5 18123465248409904872", "14955137 171 15246528770358094601", "15209289 33 18340208462732334085", "15420108 30 17195181756397302103", "16945 1 18113612348646365628", "18981168 100 10663284209810944739", "20028762 73 18341898511437541519", "20600515 1 18335983073727408764", "20691752 17 18264479594821373061", "21421861 104 17464269587980688995", "23184049 29 18190179172897744403", "23558518 356 18340474664863654709", "23559900 14 18200030613168897502", "2748010 2 18059567031836683044", "3380486 145 17910388717268872623", "35225 105 18188777136721856922", "394222 165 14668142803427784054", "81228 2 18262512714726978677", "8809292 202 18270684151895154844", "9709674 26 18272922843183880988", "9981440 41 17052973026826548945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47305, 10, -2 }, { 6, 10, 0 }, { 428, 10, -2 }, { 194, 10, -2 }, { 109, 10, -2 }, { 333, 10, -2 }, { 38, 10, -2 }, { -47, 10, -2 }, { 18, 10, -2 }, { -341, 10, -2 }, { -227, 10, -2 }, { 71, 10, -2 }, { 28, 10, -2 }, { 167, 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 { 968035, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2729, 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, 3, 10, 7, 9, 12, 4, 2, 6, 8, 11, 5, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.29", "10 -0.99", "11 0.14", "12 0.3", "13 0.28", "14 0.28", "15 0.28", "16 -0.12", "17 0.14", "18 -0.06", "19 0.71", "2 -0.29", "20 0.58", "23 0.57", "24 0.33", "3 -0.43", "31 0.37", "39 0.4", "4 -0.68", "40 0.4", "41 0.45", "46 0.36", "47 0.36", "5 -0.68", "6 -0.53", "7 -0.57", "8 -0.57", "9 -0.73" } }, { 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 { 52, 10, -1 } }, { 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 { "12", "1 10 cation", "1 10 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "6 11 13 15 16 17 18 rings", "6 3 11 12 14 16 19 rings" } } }, count { heavy-atom 25, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }