PC-Compounds ::= { { id { id cid 68561724 }, 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, s, o, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 22, 24, 25, 25, 26, 26, 28, 28, 28 }, aid2 { 27, 24, 27, 9, 22, 21, 37, 21, 23, 28, 23, 10, 12, 13, 16, 11, 15, 14, 17, 16, 29, 30, 14, 21, 31, 19, 32, 20, 18, 33, 19, 23, 34, 22, 35, 24, 25, 26, 36, 27, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, double, 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 { { -74709, 10, -4 }, { -56569, 10, -4 }, { -36005, 10, -4 }, { 5985, 10, -4 }, { -7581, 10, -4 }, { 53467, 10, -4 }, { 57085, 10, -4 }, { 8935, 10, -4 }, { -25476, 10, -4 }, { 18584, 10, -4 }, { 26612, 10, -4 }, { -1457, 10, -4 }, { 10585, 10, -4 }, { 2145, 10, -3 }, { 20797, 10, -4 }, { -14896, 10, -4 }, { 37379, 10, -4 }, { 3971, 10, -3 }, { 31536, 10, -4 }, { -18113, 10, -4 }, { 2249, 10, -4 }, { -31497, 10, -4 }, { 50807, 10, -4 }, { -39961, 10, -4 }, { -36458, 10, -4 }, { -47555, 10, -4 }, { -59118, 10, -4 }, { 64216, 10, -4 }, { 1482, 10, -4 }, { -1844, 10, -4 }, { 25378, 10, -4 }, { 14496, 10, -4 }, { 43726, 10, -4 }, { 33357, 10, -4 }, { -11568, 10, -4 }, { -26476, 10, -4 }, { 111, 10, -4 }, { -47017, 10, -4 }, { 65088, 10, -4 }, { 62088, 10, -4 }, { 73611, 10, -4 } }, y { { 29217, 10, -4 }, { 7386, 10, -4 }, { -13102, 10, -4 }, { -40275, 10, -4 }, { -39, 10, -1 }, { 2262, 10, -3 }, { 25427, 10, -4 }, { -1628, 10, -3 }, { -21196, 10, -4 }, { -6492, 10, -4 }, { -7699, 10, -4 }, { -18497, 10, -4 }, { -23613, 10, -4 }, { -18545, 10, -4 }, { 3238, 10, -4 }, { -13059, 10, -4 }, { 1235, 10, -4 }, { 11021, 10, -4 }, { 11986, 10, -4 }, { 153, 10, -4 }, { -34571, 10, -4 }, { -413, 10, -4 }, { 20281, 10, -4 }, { 10173, 10, -4 }, { 23337, 10, -4 }, { 31242, 10, -4 }, { 23818, 10, -4 }, { 31608, 10, -4 }, { -13737, 10, -4 }, { -29213, 10, -4 }, { -22141, 10, -4 }, { 4172, 10, -4 }, { 256, 10, -4 }, { 19635, 10, -4 }, { 8743, 10, -4 }, { 27308, 10, -4 }, { -47747, 10, -4 }, { 41839, 10, -4 }, { 32439, 10, -4 }, { 4151, 10, -3 }, { 27683, 10, -4 } }, z { { 11016, 10, -4 }, { 2291, 10, -4 }, { -6691, 10, -4 }, { 21522, 10, -4 }, { 3328, 10, -4 }, { 1167, 10, -3 }, { -10889, 10, -4 }, { -5715, 10, -4 }, { -10781, 10, -4 }, { -6514, 10, -4 }, { 4849, 10, -4 }, { -1556, 10, -3 }, { 5727, 10, -4 }, { 12477, 10, -4 }, { -16325, 10, -4 }, { -11393, 10, -4 }, { 6525, 10, -4 }, { -3205, 10, -4 }, { -14449, 10, -4 }, { -7835, 10, -4 }, { 9635, 10, -4 }, { -497, 10, -3 }, { -1544, 10, -4 }, { -807, 10, -4 }, { 1241, 10, -4 }, { 5407, 10, -4 }, { 6385, 10, -4 }, { 14607, 10, -4 }, { -24973, 10, -4 }, { -17802, 10, -4 }, { 21896, 10, -4 }, { -25101, 10, -4 }, { 15288, 10, -4 }, { -21969, 10, -4 }, { -7462, 10, -4 }, { -128, 10, -4 }, { 23954, 10, -4 }, { 7563, 10, -4 }, { 25472, 10, -4 }, { 1047, 10, -3 }, { 10604, 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 "04162B3C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 49761, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50899, 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 { "10928967 22 11316893261162638393", "10937287 8 18411135818682784159", "11135609 201 18341328981018625441", "11720765 8 17557157107906131590", "12107183 9 18261095384705436714", "12633257 1 16298394590467903316", "12788726 201 17612050551792067391", "12895837 130 17986108728451601460", "12988421 55 18188193395052976980", "13533116 47 17534640213929002619", "13726171 33 17988932175864625425", "13965767 371 18261109608608395012", "14251764 75 18342741780430432473", "14565420 104 18335704901627508385", "14739800 52 18199450208236400136", "14849402 71 18191025603962959514", "14955137 171 17903076633989756546", "15142526 21 18408041827305773121", "15510800 12 12829476026545989752", "18603816 31 12758803928986029632", "19319366 153 18337948991985583307", "19438510 23 18413109467597515105", "1979834 28 17749964258274763125", "20739085 24 17822577097162991510", "21033650 10 18196669586421729046", "21365058 113 17265550045467286863", "21401589 2 18342464789082574115", "21756936 100 18339920545204452686", "21796203 349 17097747116732437906", "21987483 16 18188783743731576987", "23522609 53 17460320087208136644", "23559900 14 17697606490055846559", "23845131 108 18187086148500921891", "270888 7 18272650147257901957", "2838139 119 17988634259747979684", "3178227 256 17969504801860940914", "3472631 163 18130788953808377045", "38570 142 18337124388324189198", "392239 28 17972046004981545547", "44802255 64 17130151043005682292", "474 4 18260266313555627479", "484985 159 11855561053901963445", "5104073 3 18187640319045116754", "5776283 40 18198083408088474598", "633830 44 18411415085904153294", "636775 72 17983004850735913816", "7288768 16 18259984907066311251", "7808743 9 18272646874539821029", "7970288 3 8358257042520755337", "960060 61 9726475006300367673", "9849439 229 18411416202721899625" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54264, 10, -2 }, { 1531, 10, -2 }, { 486, 10, -2 }, { 152, 10, -2 }, { 112, 10, -1 }, { 179, 10, -2 }, { 9, 10, -2 }, { -239, 10, -1 }, { 457, 10, -2 }, { -15, 10, -1 }, { 234, 10, -2 }, { -112, 10, -2 }, { 49, 10, -2 }, { -14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1181506, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3, 10, 2 } } } } }, 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, 84, 94, 108, 117, 62, 126, 58, 114, 100, 32, 10, 120, 13, 115, 104, 85, 79, 105, 89, 92, 63, 125, 29, 34, 54, 103, 112, 81, 41, 67, 72, 111, 101, 118, 21, 39, 123, 102, 77, 78, 91, 110, 36, 55, 86, 27, 98, 51, 26, 30, 64, 14, 76, 88, 46, 43, 109, 80, 22, 119, 50, 23, 95, 96, 87, 42, 65, 82, 83, 17, 68, 4, 6, 71, 12, 107, 106, 33, 56, 49, 11, 16, 121, 5, 19, 75, 116, 99, 122, 69, 35, 60, 24, 70, 8, 73, 93, 20, 44, 3, 25, 2, 40, 31, 57, 15, 61, 74, 124, 90, 59, 113, 52, 53, 47, 66, 37, 45, 97, 9, 38, 48, 18, 28, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.12", "10 -0.15", "12 0.44", "13 -0.24", "14 -0.15", "15 -0.15", "16 0.11", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.81", "22 0.14", "23 0.63", "24 0.04", "25 -0.15", "26 -0.15", "27 0.16", "28 0.28", "3 -0.02", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "38 0.15", "4 -0.65", "5 -0.57", "6 -0.43", "7 -0.57", "8 0.05", "9 -0.41" } }, { 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 { 6, 10, 0 } }, { 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 { "10", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 cation", "1 9 acceptor", "3 4 5 21 anion", "5 2 24 25 26 27 rings", "5 3 9 16 20 22 rings", "5 8 10 11 13 14 rings", "6 10 11 15 17 18 19 rings" } } }, count { heavy-atom 28, 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 } } }