PC-Compounds ::= { { id { id cid 67106919 }, 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 }, element { 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 13, 7, 9, 12, 14, 16, 19, 6, 7, 10, 11, 8, 28, 29, 30, 31, 9, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 13, 14, 15, 17, 18, 17, 20, 42, 23, 24, 21, 43, 22, 44, 22, 45, 46, 25, 47, 26, 48, 27, 49, 27, 50, 51 }, order { double, 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, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 11618, 10, -4 }, { 845, 10, -4 }, { 2037, 10, -3 }, { -21503, 10, -4 }, { 31405, 10, -4 }, { 44283, 10, -4 }, { 19022, 10, -4 }, { 44918, 10, -4 }, { 32242, 10, -4 }, { 30491, 10, -4 }, { 31742, 10, -4 }, { 11229, 10, -4 }, { -475, 10, -4 }, { -1284, 10, -3 }, { -1774, 10, -3 }, { -3198, 10, -3 }, { -29812, 10, -4 }, { -11246, 10, -4 }, { -20591, 10, -4 }, { -4214, 10, -3 }, { -30189, 10, -4 }, { -41281, 10, -4 }, { -1899, 10, -4 }, { -14283, 10, -4 }, { 4412, 10, -4 }, { -7973, 10, -4 }, { 1375, 10, -4 }, { 44784, 10, -4 }, { 53174, 10, -4 }, { 9975, 10, -4 }, { 17852, 10, -4 }, { 53637, 10, -4 }, { 46299, 10, -4 }, { 31406, 10, -4 }, { 32596, 10, -4 }, { 21465, 10, -4 }, { 3015, 10, -3 }, { 39143, 10, -4 }, { 22841, 10, -4 }, { 40516, 10, -4 }, { 32075, 10, -4 }, { -3625, 10, -3 }, { -12135, 10, -4 }, { -50472, 10, -4 }, { -2988, 10, -3 }, { -489, 10, -2 }, { 584, 10, -4 }, { -2154, 10, -3 }, { 11699, 10, -4 }, { -10332, 10, -4 }, { 6293, 10, -4 } }, y { { -16483, 10, -4 }, { 10466, 10, -4 }, { -334, 10, -4 }, { 12403, 10, -4 }, { 21624, 10, -4 }, { 13776, 10, -4 }, { 12697, 10, -4 }, { 43, 10, -4 }, { -7998, 10, -4 }, { 34057, 10, -4 }, { 26326, 10, -4 }, { -565, 10, -3 }, { 2836, 10, -4 }, { 1905, 10, -4 }, { -914, 10, -3 }, { 7963, 10, -4 }, { -5335, 10, -4 }, { -21949, 10, -4 }, { 25476, 10, -4 }, { 17379, 10, -4 }, { 34311, 10, -4 }, { 30007, 10, -4 }, { -24992, 10, -4 }, { -31343, 10, -4 }, { -37433, 10, -4 }, { -43783, 10, -4 }, { -46828, 10, -4 }, { 12288, 10, -4 }, { 19585, 10, -4 }, { 17947, 10, -4 }, { 10591, 10, -4 }, { -5473, 10, -4 }, { 1282, 10, -4 }, { -10445, 10, -4 }, { -17447, 10, -4 }, { 39876, 10, -4 }, { 31263, 10, -4 }, { 40626, 10, -4 }, { 3225, 10, -3 }, { 32606, 10, -4 }, { 1795, 10, -3 }, { -11582, 10, -4 }, { 2838, 10, -3 }, { 14304, 10, -4 }, { 44582, 10, -4 }, { 37332, 10, -4 }, { -17788, 10, -4 }, { -29128, 10, -4 }, { -39796, 10, -4 }, { -51097, 10, -4 }, { -5651, 10, -3 } }, z { { 14593, 10, -4 }, { 21582, 10, -4 }, { -74, 10, -4 }, { 2036, 10, -4 }, { -4297, 10, -4 }, { -7811, 10, -4 }, { -6707, 10, -4 }, { -1084, 10, -4 }, { -3748, 10, -4 }, { -1332, 10, -3 }, { 10375, 10, -4 }, { 8908, 10, -4 }, { 12131, 10, -4 }, { 4094, 10, -4 }, { -2537, 10, -4 }, { -5972, 10, -4 }, { -8888, 10, -4 }, { -2572, 10, -4 }, { 6821, 10, -4 }, { -9323, 10, -4 }, { 3636, 10, -4 }, { -4721, 10, -4 }, { -12467, 10, -4 }, { 728, 10, -3 }, { -12511, 10, -4 }, { 7236, 10, -4 }, { -266, 10, -3 }, { -18681, 10, -4 }, { -5065, 10, -4 }, { -3558, 10, -4 }, { -17417, 10, -4 }, { -4776, 10, -4 }, { 972, 10, -3 }, { -14402, 10, -4 }, { 1772, 10, -4 }, { -11135, 10, -4 }, { -2391, 10, -3 }, { -11885, 10, -4 }, { 12792, 10, -4 }, { 12285, 10, -4 }, { 17411, 10, -4 }, { -14939, 10, -4 }, { 12898, 10, -4 }, { -1555, 10, -3 }, { 7062, 10, -4 }, { -7156, 10, -4 }, { -20227, 10, -4 }, { 15071, 10, -4 }, { -20209, 10, -4 }, { 14911, 10, -4 }, { -269, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FFF86700000001" }, { 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 { 70072, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40698, 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 { "11045515 52 17401496334330697024", "11370993 70 18413103944422527044", "11477941 20 17330291965907239236", "11578080 2 17270606016178839288", "12054548 360 17620195772600628778", "12156800 1 15155518395923103597", "12160290 23 17986101036048798731", "12173636 292 18339635737169434341", "12553582 1 17259061221592306774", "12788726 201 17828199127501241298", "133893 2 17696487182348484763", "13690498 29 17834989690625481500", "138480 1 17473544651065224943", "14790565 3 18340212989981480361", "15082195 135 17833521546250780741", "15163728 17 18191889858424229548", "15463212 79 18336255834130618408", "15475509 35 11813604365024191173", "17492 89 18047753982346015634", "1813 80 17185025073565223211", "19930381 70 18048598123027402717", "20101258 96 17471865069675671035", "20645476 183 18409440401553793518", "20775438 99 16833709612432559679", "21304303 282 17907255018465912572", "22907989 373 18193550305903291143", "23366157 5 17903916656825634723", "23419403 2 11370711112018875475", "23557571 272 17981874543595779384", "23559900 14 17988638580727315290", "25147074 1 17483947191634090201", "25265897 201 18050323454461231548", "352729 6 18412546513407135427", "4017518 198 17916579823012870070", "469060 322 17328599817305336832", "474 4 18192991513657468909", "57527306 92 14431557785064597868", "7164475 11 17904765827789340660", "9981440 41 18410006611724795227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53395, 10, -2 }, { 709, 10, -2 }, { 599, 10, -2 }, { 133, 10, -2 }, { 349, 10, -2 }, { 493, 10, -2 }, { -25, 10, -2 }, { -809, 10, -2 }, { 198, 10, -2 }, { -253, 10, -2 }, { 5, 10, -1 }, { 21, 10, -2 }, { -3, 10, -2 }, { -9, 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 { 1171552, 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 { 2867, 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, 67, 45, 19, 46, 34, 62, 68, 89, 16, 52, 95, 87, 75, 101, 26, 31, 9, 40, 78, 79, 81, 43, 99, 29, 53, 56, 37, 61, 42, 97, 33, 69, 72, 66, 48, 39, 10, 94, 74, 71, 102, 13, 51, 6, 54, 44, 92, 85, 28, 12, 64, 14, 91, 60, 21, 11, 25, 76, 22, 4, 30, 23, 8, 47, 41, 7, 27, 86, 57, 15, 49, 70, 5, 3, 2, 90, 88, 17, 83, 100, 50, 38, 63, 35, 73, 84, 18, 96, 55, 82, 32, 59, 80, 36, 20, 65, 98, 24, 93, 58, 77 } } } } }, 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 { "32", "1 -0.57", "12 0.63", "13 0.65", "14 -0.24", "15 -0.05", "16 -0.2", "17 -0.15", "18 0.05", "19 -0.18", "2 -0.57", "20 -0.11", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.66", "4 0.33", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "7 0.3", "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 { 52, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "3 5 10 11 hydrophobe", "5 4 14 15 16 17 rings", "6 18 23 24 25 26 27 rings", "6 3 5 6 7 8 9 rings", "6 4 16 19 20 21 22 rings" } } }, count { heavy-atom 27, 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 1 } } }