PC-Compounds ::= { { id { id cid 69907652 }, 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 }, element { cl, cl, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 14, 14, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 21, 23, 14, 19, 15, 25, 22, 26, 12, 17, 29, 11, 18, 12, 18, 22, 24, 11, 12, 13, 16, 15, 27, 15, 16, 28, 20, 21, 30, 23, 31, 32, 22, 33, 24, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, 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, 42 }, conformers { { x { { 3125, 10, -3 }, { -63231, 10, -4 }, { -4825, 10, -3 }, { -32114, 10, -4 }, { 52065, 10, -4 }, { 1509, 10, -3 }, { -10045, 10, -4 }, { 11984, 10, -4 }, { 55168, 10, -4 }, { -7311, 10, -4 }, { -15346, 10, -4 }, { 6349, 10, -4 }, { -12963, 10, -4 }, { -34766, 10, -4 }, { -26707, 10, -4 }, { -29069, 10, -4 }, { 28513, 10, -4 }, { 3329, 10, -4 }, { -53973, 10, -4 }, { 33572, 10, -4 }, { 36766, 10, -4 }, { 46846, 10, -4 }, { -66656, 10, -4 }, { 49896, 10, -4 }, { -36136, 10, -4 }, { 65739, 10, -4 }, { -6871, 10, -4 }, { -35473, 10, -4 }, { 11669, 10, -4 }, { 7538, 10, -4 }, { -4689, 10, -3 }, { -56397, 10, -4 }, { 27449, 10, -4 }, { -73906, 10, -4 }, { -71206, 10, -4 }, { 56853, 10, -4 }, { -4029, 10, -3 }, { -43853, 10, -4 }, { -27536, 10, -4 }, { 72229, 10, -4 }, { 67351, 10, -4 }, { 68374, 10, -4 } }, y { { 28368, 10, -4 }, { 1245, 10, -3 }, { -1334, 10, -4 }, { 20971, 10, -4 }, { -12041, 10, -4 }, { 4992, 10, -4 }, { -27447, 10, -4 }, { -17679, 10, -4 }, { 7116, 10, -4 }, { -4295, 10, -4 }, { -15645, 10, -4 }, { -6015, 10, -4 }, { 7993, 10, -4 }, { -2129, 10, -4 }, { 9039, 10, -4 }, { -14315, 10, -4 }, { 5869, 10, -4 }, { -27822, 10, -4 }, { -9827, 10, -4 }, { -3748, 10, -4 }, { 16108, 10, -4 }, { -2685, 10, -4 }, { -3518, 10, -4 }, { 16283, 10, -4 }, { 29797, 10, -4 }, { -10485, 10, -4 }, { 16844, 10, -4 }, { -2298, 10, -3 }, { 13522, 10, -4 }, { -37358, 10, -4 }, { -11565, 10, -4 }, { -19483, 10, -4 }, { -11821, 10, -4 }, { -1871, 10, -4 }, { -9803, 10, -4 }, { 24003, 10, -4 }, { 3883, 10, -3 }, { 2514, 10, -3 }, { 32609, 10, -4 }, { -11186, 10, -4 }, { -1038, 10, -4 }, { -18648, 10, -4 } }, z { { -17588, 10, -4 }, { 22021, 10, -4 }, { -479, 10, -4 }, { 3344, 10, -4 }, { 18722, 10, -4 }, { -6345, 10, -4 }, { -1171, 10, -3 }, { -11811, 10, -4 }, { 6001, 10, -4 }, { -6083, 10, -4 }, { -8049, 10, -4 }, { -8145, 10, -4 }, { -2256, 10, -4 }, { -2272, 10, -4 }, { -357, 10, -4 }, { -608, 10, -3 }, { -2329, 10, -4 }, { -13393, 10, -4 }, { 9447, 10, -4 }, { 6348, 10, -4 }, { -6845, 10, -4 }, { 10178, 10, -4 }, { 14891, 10, -4 }, { -2424, 10, -4 }, { -712, 10, -3 }, { 22334, 10, -4 }, { -614, 10, -4 }, { -7649, 10, -4 }, { -10687, 10, -4 }, { -16341, 10, -4 }, { 17655, 10, -4 }, { 4871, 10, -4 }, { 10233, 10, -4 }, { 6867, 10, -4 }, { 22595, 10, -4 }, { -5575, 10, -4 }, { -257, 10, -3 }, { -1333, 10, -3 }, { -13279, 10, -4 }, { 13541, 10, -4 }, { 27634, 10, -4 }, { 29125, 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 "042AB4C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1076695, 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 { 40772, 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 { "10 15 18411138047570104129", "10692045 39 17845369964876127606", "12107183 9 18046051680326050784", "12236239 1 18260259776578161324", "12403259 118 18335979783555528493", "12403259 415 18200602388694517159", "12422481 6 18335430036885437085", "12596602 18 17603864515924193425", "12616971 3 18408881871168920007", "12633257 1 18131071592473070785", "12788726 201 17764023971331876166", "13140716 1 18126007311273041943", "13533116 47 17531249495297664424", "13540713 4 18123761855326519935", "13583140 156 17603852382836709087", "13673619 4 16298382440585749594", "13782708 43 15357963531072739682", "14068700 675 17557132120171869431", "14294032 229 18131633400550611421", "14341114 176 18113054956591277408", "14341114 328 18336270123603110123", "14739800 52 16701740432692549659", "14790565 3 18199487617618390713", "15064986 96 18055059979061394426", "15238133 3 17846498166826587576", "16994733 274 15267338505419448587", "17913733 40 17917434173041820155", "1813 80 17603863344289619830", "19784866 240 15430043149734641803", "20715895 44 18049715222694539989", "21033648 29 16630240398903588080", "21781055 127 17702967867471031776", "22149856 69 17986419783732879563", "22182313 1 18269847406667222431", "22224240 67 18131356336811437379", "23559900 14 17775294855027445406", "2838139 119 15123211248675375610", "350125 39 18199204913716109335", "3680242 22 18410301319274380345", "392239 28 18113908177936549435", "4516262 110 17679021754064818660", "465052 167 17967533467590184450", "469060 322 17987818366190669889", "495365 180 16630530631355740686", "5104073 3 18266737059591173722", "5385378 56 17917716751630440702", "9981440 41 18341326700370203867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50128, 10, -2 }, { 1565, 10, -2 }, { 283, 10, -2 }, { 176, 10, -2 }, { 176, 10, -2 }, { 72, 10, -2 }, { -81, 10, -2 }, { 24, 10, -1 }, { -1265, 10, -2 }, { -5, 10, -2 }, { 145, 10, -2 }, { -62, 10, -2 }, { -38, 10, -2 }, { -238, 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 { 1061247, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2841, 10, -1 } } } } }, 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, 90, 18, 182, 197, 95, 97, 15, 38, 200, 147, 68, 160, 199, 91, 93, 46, 159, 184, 113, 105, 183, 116, 193, 143, 145, 29, 64, 140, 114, 161, 65, 188, 142, 27, 118, 202, 49, 173, 56, 34, 169, 71, 76, 176, 139, 103, 79, 126, 9, 180, 154, 11, 186, 148, 2, 146, 82, 58, 94, 23, 106, 99, 74, 84, 153, 60, 45, 78, 37, 39, 144, 67, 33, 55, 123, 181, 129, 157, 179, 51, 171, 36, 134, 35, 88, 80, 21, 19, 13, 101, 189, 96, 164, 87, 16, 77, 175, 130, 166, 165, 201, 40, 26, 72, 22, 5, 100, 108, 151, 102, 30, 168, 89, 70, 138, 190, 185, 192, 172, 75, 131, 198, 57, 109, 141, 155, 92, 54, 187, 167, 107, 52, 137, 111, 43, 163, 194, 125, 53, 156, 7, 127, 162, 83, 104, 128, 135, 20, 48, 150, 196, 177, 132, 47, 115, 170, 191, 61, 17, 152, 69, 59, 41, 203, 12, 136, 86, 42, 85, 122, 119, 32, 62, 174, 3, 4, 24, 204, 195, 25, 31, 14, 28, 50, 178, 44, 149, 8, 6, 124, 112, 73, 81, 120, 117, 158, 10, 98, 63, 110, 121, 66, 133 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "11 0.31", "12 0.41", "13 -0.15", "14 0.08", "15 0.08", "16 -0.15", "17 0.1", "18 0.47", "19 0.28", "2 -0.29", "20 -0.15", "21 0.18", "22 0.39", "23 0.29", "24 0.16", "25 0.28", "26 0.28", "27 0.15", "28 0.15", "29 0.4", "3 -0.36", "30 0.15", "33 0.15", "36 0.15", "4 -0.36", "5 -0.36", "6 -0.6", "7 -0.62", "8 -0.62", "9 -0.62" } }, { 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 { 7, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "3 6 8 12 cation", "3 7 8 18 cation", "6 10 11 13 14 15 16 rings", "6 7 8 10 11 12 18 rings", "6 9 17 20 21 22 24 rings" } } }, count { heavy-atom 26, 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 4 } } }