PC-Compounds ::= { { id { id cid 56339198 }, 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, 48, 49, 50, 51, 52, 53, 54 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 12, 15, 22, 27, 19, 48, 19, 28, 12, 16, 28, 29, 51, 9, 10, 31, 32, 11, 33, 34, 12, 13, 19, 35, 36, 14, 37, 17, 18, 16, 20, 21, 23, 38, 24, 39, 25, 40, 26, 41, 23, 24, 42, 43, 26, 44, 45, 28, 46, 47, 30, 49, 50, 52, 53, 54 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 12, right 13, rtop 37, rbottom 14, parity opposite, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 23279, 10, -4 }, { -34974, 10, -4 }, { 45739, 10, -4 }, { 61674, 10, -4 }, { -582, 10, -2 }, { 14844, 10, -4 }, { -63608, 10, -4 }, { 42701, 10, -4 }, { 50993, 10, -4 }, { 27731, 10, -4 }, { 48916, 10, -4 }, { 2158, 10, -3 }, { 20597, 10, -4 }, { 6072, 10, -4 }, { 1424, 10, -3 }, { 10567, 10, -4 }, { -2622, 10, -4 }, { 971, 10, -4 }, { 52916, 10, -4 }, { 10656, 10, -4 }, { 3042, 10, -4 }, { -21515, 10, -4 }, { -16414, 10, -4 }, { -12822, 10, -4 }, { 3208, 10, -4 }, { -559, 10, -4 }, { -43061, 10, -4 }, { -55646, 10, -4 }, { -76191, 10, -4 }, { -74116, 10, -4 }, { 44985, 10, -4 }, { 46186, 10, -4 }, { 61594, 10, -4 }, { 48811, 10, -4 }, { 54975, 10, -4 }, { 38432, 10, -4 }, { 25753, 10, -4 }, { 1138, 10, -4 }, { 7625, 10, -4 }, { 13563, 10, -4 }, { 44, 10, -4 }, { -2283, 10, -3 }, { -16739, 10, -4 }, { 33, 10, -3 }, { -6352, 10, -4 }, { -37859, 10, -4 }, { -45913, 10, -4 }, { 48389, 10, -4 }, { -81611, 10, -4 }, { -82023, 10, -4 }, { -60528, 10, -4 }, { -6862, 10, -3 }, { -68396, 10, -4 }, { -83753, 10, -4 } }, y { { 20894, 10, -4 }, { -21769, 10, -4 }, { -28157, 10, -4 }, { -25668, 10, -4 }, { -18512, 10, -4 }, { 11059, 10, -4 }, { 726, 10, -4 }, { -4806, 10, -4 }, { 848, 10, -4 }, { -482, 10, -3 }, { -6265, 10, -4 }, { 8249, 10, -4 }, { -16222, 10, -4 }, { -17682, 10, -4 }, { 31304, 10, -4 }, { 24248, 10, -4 }, { -10791, 10, -4 }, { -2595, 10, -3 }, { -20845, 10, -4 }, { 44744, 10, -4 }, { 30906, 10, -4 }, { -20433, 10, -4 }, { -12165, 10, -4 }, { -27326, 10, -4 }, { 51096, 10, -4 }, { 44285, 10, -4 }, { -10595, 10, -4 }, { -10135, 10, -4 }, { 3495, 10, -4 }, { 10286, 10, -4 }, { 952, 10, -4 }, { -14982, 10, -4 }, { 251, 10, -4 }, { 11512, 10, -4 }, { -1383, 10, -4 }, { -5492, 10, -4 }, { -25561, 10, -4 }, { -4447, 10, -4 }, { -31374, 10, -4 }, { 50125, 10, -4 }, { 25678, 10, -4 }, { -6868, 10, -4 }, { -33774, 10, -4 }, { 61497, 10, -4 }, { 4939, 10, -3 }, { -1079, 10, -4 }, { -11501, 10, -4 }, { -37602, 10, -4 }, { -5923, 10, -4 }, { 9915, 10, -4 }, { 7129, 10, -4 }, { 19683, 10, -4 }, { 3942, 10, -4 }, { 12522, 10, -4 } }, z { { 17304, 10, -4 }, { 3881, 10, -4 }, { -22236, 10, -4 }, { -6268, 10, -4 }, { -9475, 10, -4 }, { -4997, 10, -4 }, { 2418, 10, -4 }, { 11459, 10, -4 }, { -194, 10, -4 }, { 9088, 10, -4 }, { -1359, 10, -3 }, { 5912, 10, -4 }, { 10139, 10, -4 }, { 8513, 10, -4 }, { 6949, 10, -4 }, { -455, 10, -3 }, { 1697, 10, -3 }, { -1496, 10, -4 }, { -13313, 10, -4 }, { 8864, 10, -4 }, { -14468, 10, -4 }, { 5405, 10, -4 }, { 15415, 10, -4 }, { -3051, 10, -4 }, { -1105, 10, -4 }, { -12628, 10, -4 }, { 7533, 10, -4 }, { -867, 10, -4 }, { -4115, 10, -4 }, { -17495, 10, -4 }, { 20516, 10, -4 }, { 1364, 10, -3 }, { 2586, 10, -4 }, { -152, 10, -3 }, { -21306, 10, -4 }, { -16664, 10, -4 }, { 12298, 10, -4 }, { 24958, 10, -4 }, { -817, 10, -3 }, { 17834, 10, -4 }, { -23507, 10, -4 }, { 22396, 10, -4 }, { -1087, 10, -3 }, { 179, 10, -4 }, { -20274, 10, -4 }, { 5808, 10, -4 }, { 18075, 10, -4 }, { -2219, 10, -3 }, { -5477, 10, -4 }, { 2558, 10, -4 }, { 968, 10, -3 }, { -16302, 10, -4 }, { -24344, 10, -4 }, { -22173, 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 "035BAAFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 692002, 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 { 55959, 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 { "10763959 59 18410012173902719395", "10815517 723 18198359359368094009", "11421498 54 11242233156791226326", "11513181 2 17977948209000101775", "11578080 2 7996813465010589118", "11719270 70 10303814276462410883", "12166972 35 18200880677069673579", "12788726 201 18115309965131116522", "14068700 675 17917436405865560873", "14289585 56 18341321198379922319", "15210252 30 17749394823205522460", "15238133 3 17676199204193457602", "15320295 198 18113888344479449981", "15347590 135 10809345533932630183", "15420108 30 17479155915081267080", "15475509 8 18340214007287271243", "16087824 20 18335697209478880481", "16988056 13 18338234980641125372", "18335252 114 18411694388312739767", "20715895 44 18339632443478001705", "21133410 127 17537151829063156245", "21285901 2 18272100353422278814", "21857420 4 18410022035226817996", "21860390 5 18339927133320216599", "21987440 362 17539692817150630956", "23559900 14 18340205305836647187", "3103668 31 18191304875326178261", "340366 18 18270403922121992855", "4066623 53 18337957783878518804", "4144715 1 18115876385333885923", "437795 70 18337678524936133817", "46939830 39 17894640248883943085", "5081480 168 18337946899967180149", "508180 173 18333454235896504361", "6086070 43 18261113010692700051" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5878, 10, -1 }, { 1471, 10, -2 }, { 582, 10, -2 }, { 168, 10, -2 }, { 2718, 10, -2 }, { 855, 10, -2 }, { 26, 10, -2 }, { -852, 10, -2 }, { 7, 10, 0 }, { -316, 10, -2 }, { 108, 10, -2 }, { -97, 10, -2 }, { -1, 10, -1 }, { 268, 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 { 1232283, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3328, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 22, 48, 137, 106, 56, 61, 87, 132, 131, 65, 116, 58, 124, 62, 141, 119, 3, 23, 86, 36, 31, 51, 140, 94, 24, 93, 118, 55, 121, 27, 32, 85, 102, 13, 109, 12, 125, 67, 76, 88, 25, 135, 138, 105, 107, 33, 39, 91, 5, 81, 117, 4, 145, 15, 89, 41, 120, 43, 112, 98, 18, 42, 77, 20, 60, 19, 34, 128, 74, 73, 35, 83, 101, 95, 6, 103, 127, 123, 29, 142, 7, 70, 53, 49, 26, 59, 68, 8, 139, 46, 129, 144, 78, 57, 14, 99, 16, 63, 133, 54, 90, 47, 72, 79, 45, 92, 97, 44, 30, 134, 113, 130, 71, 82, 104, 28, 100, 80, 9, 143, 21, 115, 84, 10, 108, 75, 38, 114, 111, 136, 2, 96, 110, 126, 50, 64, 69, 17, 11, 66, 147, 146, 122, 40, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.08", "10 -0.09", "11 0.06", "12 0.33", "13 -0.18", "14 0.03", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 0.66", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.34", "28 0.57", "29 0.3", "3 -0.65", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.5", "5 -0.57", "51 0.37", "6 -0.57", "7 -0.73", "8 0.14" } }, { 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 { 11, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 3 4 19 anion", "4 8 9 10 11 hydrophobe", "5 1 6 12 15 16 rings", "6 14 17 18 22 23 24 rings", "6 15 16 20 21 25 26 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }