PC-Compounds ::= { { id { id cid 53377453 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 26, 27, 21, 22, 31, 34, 33, 35, 9, 16, 22, 14, 21, 57, 25, 27, 10, 11, 36, 12, 37, 38, 13, 39, 40, 15, 42, 43, 15, 44, 45, 17, 18, 41, 46, 47, 21, 23, 48, 19, 49, 50, 20, 51, 52, 20, 53, 54, 55, 56, 24, 58, 59, 60, 25, 61, 62, 26, 63, 28, 29, 30, 31, 64, 32, 65, 33, 33, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 21, bottom 23, below 48, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { -25986, 10, -4 }, { 51005, 10, -4 }, { 13146, 10, -4 }, { -49947, 10, -4 }, { -74165, 10, -4 }, { 3096, 10, -3 }, { 29007, 10, -4 }, { -14504, 10, -4 }, { 40281, 10, -4 }, { 35183, 10, -4 }, { 42898, 10, -4 }, { 44603, 10, -4 }, { 5232, 10, -3 }, { 29861, 10, -4 }, { 47227, 10, -4 }, { 361, 10, -2 }, { 25776, 10, -4 }, { 19849, 10, -4 }, { 10525, 10, -4 }, { 6739, 10, -4 }, { 39802, 10, -4 }, { 17772, 10, -4 }, { 48095, 10, -4 }, { 9224, 10, -4 }, { -489, 10, -3 }, { -9215, 10, -4 }, { -26007, 10, -4 }, { -38414, 10, -4 }, { -38247, 10, -4 }, { -50568, 10, -4 }, { -50236, 10, -4 }, { -62555, 10, -4 }, { -62389, 10, -4 }, { -37113, 10, -4 }, { -86137, 10, -4 }, { 49902, 10, -4 }, { 34162, 10, -4 }, { 25249, 10, -4 }, { 33645, 10, -4 }, { 47249, 10, -4 }, { 40112, 10, -4 }, { 54114, 10, -4 }, { 4033, 10, -3 }, { 53457, 10, -4 }, { 62274, 10, -4 }, { 5454, 10, -3 }, { 37965, 10, -4 }, { 28707, 10, -4 }, { 29469, 10, -4 }, { 29599, 10, -4 }, { 23039, 10, -4 }, { 18734, 10, -4 }, { 6554, 10, -4 }, { 6372, 10, -4 }, { 288, 10, -4 }, { 1202, 10, -4 }, { 20004, 10, -4 }, { 45608, 10, -4 }, { 51127, 10, -4 }, { 5692, 10, -3 }, { 13877, 10, -4 }, { 8587, 10, -4 }, { -3539, 10, -4 }, { -28555, 10, -4 }, { -514, 10, -2 }, { -71615, 10, -4 }, { -38775, 10, -4 }, { -31172, 10, -4 }, { -31817, 10, -4 }, { -94516, 10, -4 }, { -87388, 10, -4 }, { -86714, 10, -4 } }, y { { 30867, 10, -4 }, { -16723, 10, -4 }, { 20329, 10, -4 }, { -18037, 10, -4 }, { -6712, 10, -4 }, { 935, 10, -3 }, { -18673, 10, -4 }, { 8396, 10, -4 }, { 11058, 10, -4 }, { 4002, 10, -4 }, { 25915, 10, -4 }, { 6092, 10, -4 }, { 27966, 10, -4 }, { -32339, 10, -4 }, { 20906, 10, -4 }, { 2184, 10, -4 }, { -42146, 10, -4 }, { -35284, 10, -4 }, { -42357, 10, -4 }, { -38361, 10, -4 }, { -11923, 10, -4 }, { 14257, 10, -4 }, { 9324, 10, -4 }, { 11626, 10, -4 }, { 16804, 10, -4 }, { 29388, 10, -4 }, { 14753, 10, -4 }, { 9188, 10, -4 }, { -1866, 10, -4 }, { 14869, 10, -4 }, { -7238, 10, -4 }, { 9495, 10, -4 }, { -1558, 10, -4 }, { -23239, 10, -4 }, { -314, 10, -4 }, { 6413, 10, -4 }, { -6749, 10, -4 }, { 7549, 10, -4 }, { 31389, 10, -4 }, { 30576, 10, -4 }, { -34255, 10, -4 }, { 991, 10, -4 }, { 1496, 10, -4 }, { 3868, 10, -3 }, { 2413, 10, -3 }, { 22011, 10, -4 }, { 25714, 10, -4 }, { 1067, 10, -4 }, { -39423, 10, -4 }, { -52145, 10, -4 }, { -44185, 10, -4 }, { -27083, 10, -4 }, { -52199, 10, -4 }, { -35104, 10, -4 }, { -29499, 10, -4 }, { -46309, 10, -4 }, { -14013, 10, -4 }, { 1972, 10, -3 }, { 4412, 10, -4 }, { 9407, 10, -4 }, { 16451, 10, -4 }, { 84, 10, -3 }, { 37539, 10, -4 }, { -5911, 10, -4 }, { 23294, 10, -4 }, { 14378, 10, -4 }, { -31787, 10, -4 }, { -15963, 10, -4 }, { -27052, 10, -4 }, { -5698, 10, -4 }, { -1086, 10, -4 }, { 10035, 10, -4 } }, z { { -15292, 10, -4 }, { -13421, 10, -4 }, { 577, 10, -3 }, { 16962, 10, -4 }, { 9356, 10, -4 }, { -4513, 10, -4 }, { -6292, 10, -4 }, { -968, 10, -3 }, { 6368, 10, -4 }, { 18958, 10, -4 }, { 8981, 10, -4 }, { 30786, 10, -4 }, { 20815, 10, -4 }, { -1764, 10, -4 }, { 33348, 10, -4 }, { -16202, 10, -4 }, { -1268, 10, -3 }, { 9342, 10, -4 }, { -12136, 10, -4 }, { 2127, 10, -4 }, { -11817, 10, -4 }, { -3928, 10, -4 }, { -22236, 10, -4 }, { -16238, 10, -4 }, { -14938, 10, -4 }, { -1856, 10, -3 }, { -9393, 10, -4 }, { -4536, 10, -4 }, { 397, 10, -3 }, { -8353, 10, -4 }, { 8662, 10, -4 }, { -3664, 10, -4 }, { 4843, 10, -4 }, { 2038, 10, -3 }, { 4977, 10, -4 }, { 3928, 10, -4 }, { 17194, 10, -4 }, { 21895, 10, -4 }, { 11057, 10, -4 }, { 57, 10, -4 }, { 1585, 10, -4 }, { 28817, 10, -4 }, { 39769, 10, -4 }, { 22818, 10, -4 }, { 18256, 10, -4 }, { 41434, 10, -4 }, { 36729, 10, -4 }, { -2414, 10, -3 }, { -22618, 10, -4 }, { -10283, 10, -4 }, { 14906, 10, -4 }, { 16504, 10, -4 }, { -14814, 10, -4 }, { -19232, 10, -4 }, { 1927, 10, -4 }, { 7229, 10, -4 }, { -5782, 10, -4 }, { -24635, 10, -4 }, { -31556, 10, -4 }, { -15766, 10, -4 }, { -24913, 10, -4 }, { -18026, 10, -4 }, { -22821, 10, -4 }, { 6697, 10, -4 }, { -1515, 10, -3 }, { -7086, 10, -4 }, { 27021, 10, -4 }, { 26015, 10, -4 }, { 11582, 10, -4 }, { 9528, 10, -4 }, { -5878, 10, -4 }, { 8519, 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 "032E79AD00000001" }, { 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 { 955449, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50754, 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 { "10169797 241 18338795620334755666", "10794284 68 17537445398767679972", "11070050 100 18059840806010651552", "11443803 9 17605009168761057708", "11578080 2 17914620708065813028", "12128747 34 18126847088838271301", "12342043 65 18269841904518964116", "12422481 6 18262222400602513562", "12596602 18 16988562450713331367", "13402501 40 18188220831309896983", "13533116 47 18341619170716016431", "14068700 686 18336262357996803908", "14725015 67 17970906661837836803", "15183329 4 17167865275232830409", "15347590 135 18131623508698142896", "15419008 42 17752183025937651901", "15968369 26 18043794408428332742", "17909252 39 18267867172976789658", "18681886 176 18114192947438305388", "19301679 30 18187086118815763677", "1979834 28 18408884040222278289", "21133410 38 18058996381086463671", "21779490 81 16630256861671789011", "23559900 14 18115874005473208293", "238918 7 18336261327241296578", "25222932 49 16371872796473271112", "3004659 81 17385733512502602757", "3178227 256 18201149980694226674", "3383291 50 18040721416070202011", "38570 142 15625663954912962288", "4173938 306 18042382726088240013", "437795 51 18202567276862667116", "550186 83 17604150432202893490", "613672 6 18186794799483847693", "653340 110 17982722267140143206", "86090 222 18410018723216383346" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68571, 10, -2 }, { 1705, 10, -2 }, { 498, 10, -2 }, { 26, 10, -1 }, { 307, 10, -1 }, { 56, 10, -1 }, { 153, 10, -2 }, { -263, 10, -2 }, { 741, 10, -2 }, { -49, 10, -1 }, { -9, 10, -1 }, { -392, 10, -2 }, { -112, 10, -2 }, { 528, 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 { 1432417, 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 { 3925, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 103, 116, 38, 118, 83, 135, 53, 17, 149, 192, 155, 124, 111, 129, 31, 130, 143, 184, 145, 101, 73, 25, 189, 54, 90, 58, 42, 190, 134, 180, 75, 20, 160, 165, 41, 78, 72, 22, 148, 175, 126, 85, 106, 77, 61, 57, 159, 32, 100, 151, 115, 127, 121, 49, 117, 94, 164, 98, 104, 59, 119, 138, 23, 14, 93, 185, 47, 96, 80, 113, 33, 89, 69, 37, 176, 112, 15, 71, 64, 91, 172, 88, 109, 153, 30, 171, 99, 19, 82, 183, 128, 65, 107, 114, 34, 55, 36, 146, 178, 81, 50, 186, 157, 6, 158, 139, 132, 163, 136, 144, 137, 108, 167, 84, 43, 46, 62, 133, 35, 87, 45, 177, 70, 26, 60, 18, 92, 28, 182, 161, 2, 95, 79, 122, 170, 191, 67, 152, 110, 48, 8, 156, 102, 51, 44, 131, 179, 188, 63, 16, 173, 39, 29, 68, 56, 66, 147, 187, 86, 76, 150, 97, 52, 74, 141, 174, 142, 123, 166, 120, 168, 154, 7, 10, 40, 12, 5, 169, 3, 162, 9, 27, 181, 105, 11, 125, 140, 24, 21, 13 } } } } }, 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 { "30", "1 -0.08", "14 0.3", "16 0.36", "2 -0.57", "21 0.57", "22 0.57", "24 0.24", "25 0.05", "26 -0.11", "27 0.33", "28 0.05", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "5 -0.36", "57 0.37", "6 -0.66", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.73", "8 -0.57", "9 0.3" } }, { 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 { 132, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "5 1 8 25 26 27 rings", "5 14 17 18 19 20 rings", "6 28 29 30 31 32 33 rings", "6 9 10 11 12 13 15 rings" } } }, count { heavy-atom 35, 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 2 } } }