PC-Compounds ::= { { id { id cid 60192090 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 32, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 15, 51, 17, 28, 34, 31, 35, 9, 12, 17, 10, 14, 18, 17, 23, 52, 9, 10, 11, 36, 13, 37, 15, 38, 12, 39, 40, 41, 42, 14, 16, 19, 43, 44, 20, 45, 46, 47, 48, 21, 49, 21, 22, 50, 24, 25, 26, 27, 28, 53, 29, 54, 31, 55, 32, 56, 30, 30, 57, 58, 33, 33, 59, 60, 61, 62, 63, 64, 65, 66 }, order { 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, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 13, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 15, bottom 8, below 38, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -49457, 10, -4 }, { 11285, 10, -4 }, { 3898, 10, -4 }, { 7164, 10, -3 }, { 1089, 10, -4 }, { -39613, 10, -4 }, { 24286, 10, -4 }, { -17425, 10, -4 }, { -1202, 10, -3 }, { -32513, 10, -4 }, { -12483, 10, -4 }, { 1374, 10, -4 }, { -21278, 10, -4 }, { -34545, 10, -4 }, { -36637, 10, -4 }, { -16654, 10, -4 }, { 12304, 10, -4 }, { -53039, 10, -4 }, { -42364, 10, -4 }, { -24689, 10, -4 }, { -37536, 10, -4 }, { -19656, 10, -4 }, { 3729, 10, -3 }, { -10199, 10, -4 }, { -24254, 10, -4 }, { 48199, 10, -4 }, { 39182, 10, -4 }, { -5339, 10, -4 }, { -19392, 10, -4 }, { -9936, 10, -4 }, { 61001, 10, -4 }, { 51983, 10, -4 }, { 62894, 10, -4 }, { 8158, 10, -4 }, { 84446, 10, -4 }, { -12347, 10, -4 }, { -10629, 10, -4 }, { -35413, 10, -4 }, { -12189, 10, -4 }, { -18792, 10, -4 }, { 392, 10, -3 }, { 8914, 10, -4 }, { -29749, 10, -4 }, { -37001, 10, -4 }, { -6497, 10, -4 }, { -5504, 10, -3 }, { -60618, 10, -4 }, { -543, 10, -2 }, { -52595, 10, -4 }, { -4435, 10, -3 }, { -51884, 10, -4 }, { 23942, 10, -4 }, { -71, 10, -2 }, { -31378, 10, -4 }, { 46801, 10, -4 }, { 313, 10, -2 }, { -22913, 10, -4 }, { -6174, 10, -4 }, { 5346, 10, -3 }, { 72554, 10, -4 }, { 15588, 10, -4 }, { -78, 10, -4 }, { 13169, 10, -4 }, { 91733, 10, -4 }, { 84887, 10, -4 }, { 87379, 10, -4 } }, y { { 38889, 10, -4 }, { 3219, 10, -4 }, { -51154, 10, -4 }, { 14735, 10, -4 }, { 18379, 10, -4 }, { 23028, 10, -4 }, { 15132, 10, -4 }, { 32178, 10, -4 }, { 18179, 10, -4 }, { 33476, 10, -4 }, { 34667, 10, -4 }, { 28391, 10, -4 }, { 7147, 10, -4 }, { 10027, 10, -4 }, { 3305, 10, -3 }, { -6169, 10, -4 }, { 11535, 10, -4 }, { 26059, 10, -4 }, { -776, 10, -4 }, { -16577, 10, -4 }, { -13871, 10, -4 }, { -30138, 10, -4 }, { 10181, 10, -4 }, { -3416, 10, -3 }, { -3919, 10, -3 }, { 14957, 10, -4 }, { 524, 10, -4 }, { -47234, 10, -4 }, { -52264, 10, -4 }, { -56287, 10, -4 }, { 1008, 10, -3 }, { -4356, 10, -4 }, { 423, 10, -4 }, { -41387, 10, -4 }, { 9308, 10, -4 }, { 39484, 10, -4 }, { 16827, 10, -4 }, { 43259, 10, -4 }, { 45306, 10, -4 }, { 29674, 10, -4 }, { 23651, 10, -4 }, { 35955, 10, -4 }, { 38954, 10, -4 }, { 22853, 10, -4 }, { -8176, 10, -4 }, { 36829, 10, -4 }, { 21229, 10, -4 }, { 22838, 10, -4 }, { 746, 10, -4 }, { -21624, 10, -4 }, { 38607, 10, -4 }, { 21983, 10, -4 }, { -27108, 10, -4 }, { -3643, 10, -3 }, { 22483, 10, -4 }, { -3702, 10, -4 }, { -59297, 10, -4 }, { -66479, 10, -4 }, { -1188, 10, -3 }, { -3797, 10, -4 }, { -46196, 10, -4 }, { -38202, 10, -4 }, { -3294, 10, -3 }, { 14129, 10, -4 }, { -144, 10, -3 }, { 11689, 10, -4 } }, z { { 19709, 10, -4 }, { 12476, 10, -4 }, { 13747, 10, -4 }, { -11837, 10, -4 }, { -1598, 10, -4 }, { -3663, 10, -4 }, { -2771, 10, -4 }, { 2024, 10, -4 }, { 5147, 10, -4 }, { 3762, 10, -4 }, { -12313, 10, -4 }, { -12289, 10, -4 }, { 108, 10, -4 }, { -4043, 10, -4 }, { 18514, 10, -4 }, { -58, 10, -4 }, { 3441, 10, -4 }, { -8484, 10, -4 }, { -8702, 10, -4 }, { -461, 10, -3 }, { -8999, 10, -4 }, { -4748, 10, -4 }, { -1, 10, -2 }, { 4684, 10, -4 }, { -14314, 10, -4 }, { -7363, 10, -4 }, { 9788, 10, -4 }, { 4551, 10, -4 }, { -14449, 10, -4 }, { -5015, 10, -4 }, { -4739, 10, -4 }, { 12409, 10, -4 }, { 5149, 10, -4 }, { 23237, 10, -4 }, { -8649, 10, -4 }, { 8493, 10, -4 }, { 15943, 10, -4 }, { -312, 10, -4 }, { -14859, 10, -4 }, { -19753, 10, -4 }, { -21813, 10, -4 }, { -9855, 10, -4 }, { 24645, 10, -4 }, { 22485, 10, -4 }, { 305, 10, -3 }, { -832, 10, -3 }, { -2221, 10, -4 }, { -18879, 10, -4 }, { -12066, 10, -4 }, { -12392, 10, -4 }, { 2912, 10, -3 }, { -10244, 10, -4 }, { 123, 10, -2 }, { -2204, 10, -3 }, { -15088, 10, -4 }, { 15846, 10, -4 }, { -2194, 10, -3 }, { -518, 10, -3 }, { 20106, 10, -4 }, { 77, 10, -2 }, { 29686, 10, -4 }, { 29717, 10, -4 }, { 18381, 10, -4 }, { -15249, 10, -4 }, { -10709, 10, -4 }, { 1631, 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 "0396755A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1430233, 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 { 6113, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10290309 65 18048879594041936004", "10462674 296 17121134081333066462", "10940486 97 18262518207806294588", "11227688 84 17333366204227417660", "11285246 1 17317875116289738642", "11315621 246 18409733997861780380", "11374522 363 17611167283783910980", "11513181 2 18200583688397361598", "12788726 201 18264480866089644322", "13540713 5 17483385328481786393", "14040221 310 18119259591782430004", "14251757 5 18264205992677750450", "14363568 33 17475808554323623035", "14444916 359 18124614002096289748", "14659021 117 18049147058734184618", "14790565 3 18267863882757508200", "14840074 17 18040718017664912988", "14844126 61 18337111279762176859", "14866123 147 18267867370983810383", "15250474 111 18335126606325929842", "15297060 5 18271807887312969609", "15361156 5 17916302917358453372", "15400415 2 18267582412630393124", "15439362 3 17833548999517965637", "15927050 60 18127975205221739871", "15961568 22 17114373741687959415", "16719943 64 18410568487667477223", "17909252 39 17257094195284680952", "19311894 1 18194676188372450835", "19958102 18 18339355263231398660", "20775530 9 17903630023208242102", "21133410 171 17330497450275643522", "21133410 32 15433692639391807650", "21772528 278 17385737889406541418", "23516275 137 17975718098945114434", "23523788 1 17463739413313309065", "23559900 14 18200300134667132648", "3383291 50 18341608257140872179", "395649 100 18264490758511650068", "4017518 198 18340485548083715742", "4073 2 18343303695903351076", "4616759 239 18130492146452541664", "463206 1 17903915900378887603", "49967989 163 18266192802205681086", "5265222 85 18409446981681360188", "58902169 19 17822016437266188724", "613672 6 17546424031561815794", "6201320 77 16195422033098857174", "6700243 42 17625018123668783572", "70251023 43 17472131156133401899", "9896288 288 18340778082854245579", "9982175 49 17605530225424184226" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68186, 10, -2 }, { 1366, 10, -2 }, { 814, 10, -2 }, { 153, 10, -2 }, { 3515, 10, -2 }, { 1226, 10, -2 }, { -56, 10, -2 }, { -1093, 10, -2 }, { 286, 10, -2 }, { -107, 10, -1 }, { -73, 10, -2 }, { -31, 10, -2 }, { 35, 10, -2 }, { -334, 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 { 1489258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3704, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 118, 65, 119, 103, 76, 38, 96, 126, 26, 95, 87, 63, 99, 107, 111, 25, 50, 132, 125, 114, 46, 61, 108, 45, 86, 80, 117, 35, 78, 5, 124, 101, 104, 106, 94, 13, 82, 88, 73, 69, 123, 58, 41, 97, 115, 56, 102, 109, 30, 54, 131, 120, 22, 31, 48, 40, 44, 91, 90, 83, 42, 10, 70, 89, 112, 77, 36, 7, 53, 43, 66, 81, 4, 84, 3, 127, 55, 20, 122, 14, 110, 51, 130, 21, 72, 27, 37, 136, 67, 49, 98, 75, 39, 129, 100, 12, 74, 32, 105, 24, 128, 62, 71, 47, 15, 28, 29, 17, 16, 34, 134, 19, 116, 9, 64, 18, 11, 8, 59, 60, 68, 121, 135, 52, 133, 1, 79, 92, 33, 93, 57, 85, 113, 6, 23 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.68", "10 0.37", "12 0.3", "13 -0.14", "14 0.1", "15 0.28", "16 -0.15", "17 0.69", "18 0.37", "19 -0.15", "2 -0.57", "21 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 -0.15", "34 0.28", "35 0.28", "4 -0.36", "45 0.15", "49 0.15", "5 -0.66", "50 0.15", "51 0.4", "52 0.37", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "7 -0.55", "9 0.44" } }, { 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 { 8, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 7 donor", "5 5 8 9 11 12 rings", "6 13 14 16 19 20 21 rings", "6 22 24 25 28 29 30 rings", "6 23 26 27 31 32 33 rings", "6 6 8 9 10 13 14 rings" } } }, count { heavy-atom 35, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }