PC-Compounds ::= { { id { id cid 56698488 }, 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, 55, 56, 57, 58, 59, 60 }, element { s, o, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 12, 19, 22, 11, 18, 29, 25, 9, 11, 12, 12, 21, 25, 26, 49, 15, 36, 37, 11, 14, 14, 16, 17, 38, 39, 40, 41, 18, 42, 20, 43, 19, 20, 44, 23, 24, 25, 45, 46, 27, 47, 28, 48, 31, 32, 30, 50, 30, 51, 52, 53, 54, 55, 33, 56, 34, 57, 35, 58, 35, 59, 60 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 1, lbottom 11, right 14, rtop 13, rbottom 38, parity same, 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, 55, 56, 57, 58, 59, 60 }, conformers { { x { { -22951, 10, -4 }, { 37859, 10, -4 }, { -46811, 10, -4 }, { 22427, 10, -4 }, { 62752, 10, -4 }, { -47839, 10, -4 }, { -43498, 10, -4 }, { 59556, 10, -4 }, { -62304, 10, -4 }, { -26839, 10, -4 }, { -41517, 10, -4 }, { -39712, 10, -4 }, { -3393, 10, -4 }, { -18043, 10, -4 }, { -68739, 10, -4 }, { 2718, 10, -4 }, { 4352, 10, -4 }, { 16573, 10, -4 }, { 24318, 10, -4 }, { 18208, 10, -4 }, { -57373, 10, -4 }, { 44341, 10, -4 }, { -63456, 10, -4 }, { -65049, 10, -4 }, { 56669, 10, -4 }, { 70259, 10, -4 }, { -77214, 10, -4 }, { -78807, 10, -4 }, { 13796, 10, -4 }, { -8489, 10, -3 }, { 71692, 10, -4 }, { 79377, 10, -4 }, { 82244, 10, -4 }, { 8993, 10, -3 }, { 91364, 10, -4 }, { -65314, 10, -4 }, { -66574, 10, -4 }, { -21469, 10, -4 }, { -79287, 10, -4 }, { -6932, 10, -3 }, { -62919, 10, -4 }, { -3799, 10, -4 }, { -268, 10, -4 }, { 23874, 10, -4 }, { 47507, 10, -4 }, { 37804, 10, -4 }, { -57552, 10, -4 }, { -60279, 10, -4 }, { 53444, 10, -4 }, { -81948, 10, -4 }, { -84752, 10, -4 }, { 20126, 10, -4 }, { 6893, 10, -4 }, { 8605, 10, -4 }, { -95594, 10, -4 }, { 64658, 10, -4 }, { 78928, 10, -4 }, { 83361, 10, -4 }, { 97038, 10, -4 }, { 9958, 10, -3 } }, y { { 2178, 10, -4 }, { -19481, 10, -4 }, { -2604, 10, -3 }, { -26799, 10, -4 }, { -11874, 10, -4 }, { -3532, 10, -4 }, { 18853, 10, -4 }, { 8273, 10, -4 }, { -2145, 10, -4 }, { -13836, 10, -4 }, { -1555, 10, -3 }, { 6966, 10, -4 }, { -22533, 10, -4 }, { -23609, 10, -4 }, { -5539, 10, -4 }, { -25193, 10, -4 }, { -18858, 10, -4 }, { -24178, 10, -4 }, { -20505, 10, -4 }, { -17846, 10, -4 }, { 21152, 10, -4 }, { -10004, 10, -4 }, { 25648, 10, -4 }, { 18932, 10, -4 }, { -4788, 10, -4 }, { 16359, 10, -4 }, { 27923, 10, -4 }, { 2121, 10, -3 }, { -30488, 10, -4 }, { 25706, 10, -4 }, { 29366, 10, -4 }, { 11321, 10, -4 }, { 37333, 10, -4 }, { 19287, 10, -4 }, { 32294, 10, -4 }, { -10915, 10, -4 }, { 4847, 10, -4 }, { -33453, 10, -4 }, { -2789, 10, -4 }, { -16552, 10, -4 }, { -3578, 10, -4 }, { -28018, 10, -4 }, { -16827, 10, -4 }, { -15269, 10, -4 }, { -1489, 10, -3 }, { -1481, 10, -4 }, { 27473, 10, -4 }, { 16257, 10, -4 }, { 12707, 10, -4 }, { 31442, 10, -4 }, { 19706, 10, -4 }, { -32194, 10, -4 }, { -2239, 10, -3 }, { -39915, 10, -4 }, { 27527, 10, -4 }, { 33417, 10, -4 }, { 1367, 10, -4 }, { 47461, 10, -4 }, { 15375, 10, -4 }, { 38497, 10, -4 } }, z { { 184, 10, -4 }, { 2442, 10, -4 }, { 10024, 10, -4 }, { -19492, 10, -4 }, { -4116, 10, -4 }, { 3549, 10, -4 }, { -3238, 10, -4 }, { 7589, 10, -4 }, { 413, 10, -3 }, { 5106, 10, -4 }, { 661, 10, -3 }, { -53, 10, -4 }, { 6033, 10, -4 }, { 7349, 10, -4 }, { -9155, 10, -4 }, { -6222, 10, -4 }, { 17036, 10, -4 }, { -7472, 10, -4 }, { 3532, 10, -4 }, { 15786, 10, -4 }, { -2949, 10, -4 }, { 10904, 10, -4 }, { 8772, 10, -4 }, { -14382, 10, -4 }, { 3846, 10, -4 }, { 3084, 10, -4 }, { 9057, 10, -4 }, { -14096, 10, -4 }, { -30232, 10, -4 }, { -2377, 10, -4 }, { 7915, 10, -4 }, { -6192, 10, -4 }, { 347, 10, -3 }, { -10635, 10, -4 }, { -5804, 10, -4 }, { 10142, 10, -4 }, { 11112, 10, -4 }, { 1046, 10, -3 }, { -9745, 10, -4 }, { -9602, 10, -4 }, { -18183, 10, -4 }, { -14429, 10, -4 }, { 26668, 10, -4 }, { 24685, 10, -4 }, { 20182, 10, -4 }, { 13143, 10, -4 }, { 17717, 10, -4 }, { -23791, 10, -4 }, { 1441, 10, -3 }, { 18176, 10, -4 }, { -23062, 10, -4 }, { -39004, 10, -4 }, { -32833, 10, -4 }, { -28189, 10, -4 }, { -217, 10, -3 }, { 15144, 10, -4 }, { -1038, 10, -3 }, { 7231, 10, -4 }, { -17857, 10, -4 }, { -9263, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0361267800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1674097, 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 { 45685, 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 { "10055352 69 18342176704821381089", "10280341 67 18339910611346550384", "10533779 1 18334565854795098372", "10625338 131 18335976541704540288", "10930396 42 16298104277335013349", "11409948 8 18187377532779171969", "11421887 103 17899403204665705349", "11421887 45 18338502141036021348", "11621639 254 17984694773719913935", "11991303 11 17489303148648283214", "12013929 29 18124877846217049745", "12120059 9 9582957883445689938", "12133447 93 18335433400140288092", "12522641 24 17968653797415782946", "12522641 68 18271243928343583158", "12539765 74 18411982421103962558", "12895837 130 18341890801554117495", "13782708 43 8574422132542842691", "13911987 19 17489314113451700298", "14359421 15 13183025094443500812", "14394314 77 18334015007911778660", "14617042 71 18339927005284308577", "15320295 198 18341335595537695728", "15347591 1 18409448103122051090", "15350500 55 18409165537201255156", "15510800 12 10087642594203172044", "15803439 3 16845575348756896262", "16067689 68 11386631971622187461", "16990366 60 9151177537309940758", "16994733 274 18114459046104535352", "17686467 74 18114746040573520659", "20691028 202 18335419136548401640", "20721686 146 18410014343019297668", "20766409 102 18336266847139025569", "20982279 24 13254218555011810477", "21033648 29 17530690909542940146", "21585482 111 18335140912841218436", "23516275 100 18409445852110879708", "23522609 53 17415848999086231625", "23569943 247 8934992690644247789", "24771293 8 18186519920874991421", "3918712 181 18408318878704130336", "406291 66 10375874078330027512", "4169191 19 18410572881730413321", "44802255 64 18130511945387216518", "5372103 7 18344149198411046452", "5937810 71 18341619217697237945", "6201320 82 18341910570824981320", "6289498 60 18040707052782354528", "9689198 14 18410016572318307142" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68571, 10, -2 }, { 313, 10, -1 }, { 482, 10, -2 }, { 157, 10, -2 }, { 2648, 10, -2 }, { 132, 10, -2 }, { -85, 10, -2 }, { 4401, 10, -2 }, { -39, 10, -1 }, { 303, 10, -2 }, { -56, 10, -2 }, { 12, 10, -2 }, { -11, 10, -1 }, { 108, 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 { 1481489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3768, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 106, 80, 109, 116, 70, 132, 118, 23, 60, 9, 41, 64, 114, 90, 86, 127, 119, 117, 65, 43, 54, 74, 52, 68, 88, 101, 110, 42, 125, 12, 108, 133, 105, 26, 57, 71, 136, 29, 89, 82, 139, 58, 103, 28, 85, 49, 121, 8, 115, 73, 81, 79, 112, 95, 20, 56, 91, 13, 111, 39, 99, 107, 19, 123, 83, 129, 113, 59, 87, 78, 24, 40, 130, 48, 120, 55, 75, 15, 124, 69, 98, 50, 27, 77, 137, 36, 135, 67, 96, 14, 31, 102, 104, 1, 21, 51, 93, 33, 4, 134, 138, 30, 37, 17, 5, 22, 128, 34, 94, 32, 100, 18, 2, 126, 38, 131, 61, 35, 10, 63, 76, 53, 62, 97, 72, 44, 25, 16, 46, 84, 122, 66, 47, 45, 11, 92, 7, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.24", "10 0.12", "11 0.62", "12 0.65", "13 0.03", "14 -0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 0.18", "22 0.34", "23 -0.15", "24 -0.15", "25 0.57", "26 0.12", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "38 0.15", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.42", "60 0.15", "7 -0.63", "8 -0.55", "9 0.3" } }, { 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 { 94, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 6 10 11 12 rings", "6 13 16 17 18 19 20 rings", "6 21 23 24 27 28 30 rings", "6 26 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 3 } } }