PC-Compounds ::= { { id { id cid 46907755 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 12, 14, 11, 9, 10, 12, 12, 15, 18, 22, 23, 7, 8, 11, 24, 9, 25, 26, 10, 27, 28, 29, 30, 31, 32, 13, 33, 34, 35, 15, 16, 36, 17, 19, 18, 37, 20, 21, 38, 21, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, double, 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, double, single, single, double, single, single, single, double, double, single, 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, 43, 44, 45, 46 }, conformers { { x { { -483, 10, -4 }, { -54872, 10, -4 }, { -25634, 10, -4 }, { -7953, 10, -4 }, { 52543, 10, -4 }, { -48996, 10, -4 }, { -3802, 10, -3 }, { -43488, 10, -4 }, { -30718, 10, -4 }, { -36003, 10, -4 }, { -54958, 10, -4 }, { -12304, 10, -4 }, { -6105, 10, -3 }, { 11569, 10, -4 }, { 5737, 10, -4 }, { 25362, 10, -4 }, { 32236, 10, -4 }, { 45589, 10, -4 }, { 31839, 10, -4 }, { 52067, 10, -4 }, { 45192, 10, -4 }, { 45927, 10, -4 }, { 66418, 10, -4 }, { -56995, 10, -4 }, { -30837, 10, -4 }, { -42286, 10, -4 }, { -51648, 10, -4 }, { -36611, 10, -4 }, { -37817, 10, -4 }, { -23201, 10, -4 }, { -42987, 10, -4 }, { -31851, 10, -4 }, { -67763, 10, -4 }, { -53212, 10, -4 }, { -66933, 10, -4 }, { 11013, 10, -4 }, { 26903, 10, -4 }, { 26719, 10, -4 }, { 62438, 10, -4 }, { 50238, 10, -4 }, { 4259, 10, -3 }, { 37381, 10, -4 }, { 52642, 10, -4 }, { 67581, 10, -4 }, { 7275, 10, -3 }, { 70384, 10, -4 } }, y { { -11743, 10, -4 }, { 23091, 10, -4 }, { -14121, 10, -4 }, { -9961, 10, -4 }, { 17721, 10, -4 }, { 2186, 10, -4 }, { 1297, 10, -4 }, { -993, 10, -4 }, { -12109, 10, -4 }, { -14358, 10, -4 }, { 15922, 10, -4 }, { -11934, 10, -4 }, { 20529, 10, -4 }, { -8791, 10, -4 }, { -8157, 10, -4 }, { -7409, 10, -4 }, { 4422, 10, -4 }, { 5759, 10, -4 }, { -17905, 10, -4 }, { -4737, 10, -4 }, { -16569, 10, -4 }, { 28657, 10, -4 }, { 19204, 10, -4 }, { -4963, 10, -4 }, { 9502, 10, -4 }, { 2368, 10, -4 }, { -1311, 10, -4 }, { 6927, 10, -4 }, { -20182, 10, -4 }, { -12692, 10, -4 }, { -22558, 10, -4 }, { -16267, 10, -4 }, { 28942, 10, -4 }, { 23774, 10, -4 }, { 12469, 10, -4 }, { -6407, 10, -4 }, { 12424, 10, -4 }, { -27259, 10, -4 }, { -4195, 10, -4 }, { -24754, 10, -4 }, { 25646, 10, -4 }, { 32349, 10, -4 }, { 372, 10, -2 }, { 18354, 10, -4 }, { 11768, 10, -4 }, { 29031, 10, -4 } }, z { { 8077, 10, -4 }, { -7173, 10, -4 }, { -1036, 10, -4 }, { -16606, 10, -4 }, { -1465, 10, -4 }, { 2685, 10, -4 }, { 13363, 10, -4 }, { -1127, 10, -3 }, { 12561, 10, -4 }, { -11415, 10, -4 }, { 2822, 10, -4 }, { -4361, 10, -4 }, { 15789, 10, -4 }, { -3762, 10, -4 }, { -16243, 10, -4 }, { 172, 10, -4 }, { -2535, 10, -4 }, { 1274, 10, -4 }, { 6688, 10, -4 }, { 779, 10, -3 }, { 10494, 10, -4 }, { -8299, 10, -4 }, { 2451, 10, -4 }, { 4998, 10, -4 }, { 12075, 10, -4 }, { 23403, 10, -4 }, { -18593, 10, -4 }, { -14534, 10, -4 }, { 14805, 10, -4 }, { 20474, 10, -4 }, { -9332, 10, -4 }, { -21377, 10, -4 }, { 13836, 10, -4 }, { 2267, 10, -3 }, { 20251, 10, -4 }, { -2553, 10, -3 }, { -7596, 10, -4 }, { 8823, 10, -4 }, { 10948, 10, -4 }, { 15547, 10, -4 }, { -18293, 10, -4 }, { -252, 10, -3 }, { -9711, 10, -4 }, { 13313, 10, -4 }, { -2517, 10, -4 }, { -338, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC16B00000004" }, { 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 { 719096, 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 { 30447, 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 { "10498660 4 16917352536631830178", "105312 117 17132111359887868183", "10554248 39 17988071176080613759", "10591671 39 17346316042269226047", "10595046 47 18339072791495740431", "10670039 82 16773812384953366840", "10906281 52 17774455893000418577", "11370993 144 18040433278396636011", "12107183 9 18266453205303203994", "12236239 1 18201715189531738494", "12596602 18 18259705597095853627", "13073987 5 18261111902295543323", "13103583 49 13768508405558588573", "13167372 99 18411697673688362584", "13668630 136 8502383243403876632", "13675066 3 17095521798753701207", "13785724 45 17979351955053962762", "14251764 38 18267870475680663129", "14347332 77 10159707871462786843", "14951699 99 18114755888021063284", "15163728 17 17846228721926769919", "15188451 53 15864370077292260297", "15348495 7 17821732744888737346", "15475509 35 11746940922927742220", "15475509 84 18044646508845382528", "15519825 34 16878807022818020721", "17349148 13 10809332322507166654", "17980427 23 18410576201993042669", "19958102 18 11959727170452100277", "20281389 69 18260266318077272661", "20511986 3 18271513265288014624", "21033648 29 16805594838106427855", "21315764 268 18114741525856101669", "21344244 181 12031780383971559685", "21521239 73 11815892344940165892", "21637258 2 11097861813076907739", "22122407 14 18339651134395575704", "22393880 68 14476378415152235719", "22950370 63 8214137473873234359", "23559900 14 17489315118331675206", "23569914 152 12675564044328534081", "268830 7 18334003995419822647", "270888 7 18271811164663133977", "2748736 6 18130506315291317425", "2767999 5 17917987244364485553", "2838139 119 18202280337796408368", "312425 54 17095242518573351033", "33382 64 8862938390080552037", "351380 3 11818996283381780809", "465052 167 11025800881759609914", "5104073 3 17894346709248918538", "531348 171 10735617773110240771", "57724786 102 18411986827538967399", "5924683 9 17749395927107544011", "633830 44 18412262826591359046", "7970288 3 8430014448989543833", "8272917 22 18411418389388163598", "8863177 126 12180434360447037489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45637, 10, -2 }, { 1678, 10, -2 }, { 252, 10, -2 }, { 141, 10, -2 }, { 11, 10, -2 }, { 165, 10, -2 }, { -1, 10, -1 }, { 1261, 10, -2 }, { 352, 10, -2 }, { 99, 10, -2 }, { 0, 10, 0 }, { -12, 10, -1 }, { -17, 10, -2 }, { -183, 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 { 954296, 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 { 2617, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 78, 110, 30, 101, 49, 73, 105, 20, 18, 55, 50, 68, 76, 59, 72, 88, 10, 98, 79, 5, 62, 46, 2, 124, 57, 12, 107, 32, 70, 75, 26, 87, 16, 106, 48, 96, 41, 66, 45, 64, 80, 114, 115, 109, 31, 71, 13, 40, 99, 83, 34, 17, 28, 19, 85, 108, 90, 119, 52, 21, 65, 8, 22, 9, 25, 102, 39, 53, 35, 74, 122, 118, 14, 69, 38, 86, 116, 51, 95, 29, 24, 7, 113, 67, 15, 36, 42, 94, 77, 100, 89, 58, 1, 117, 61, 81, 11, 44, 121, 60, 104, 47, 37, 103, 63, 23, 56, 92, 111, 91, 6, 112, 120, 84, 93, 27, 33, 54, 3, 43, 123, 97, 82 } } } } }, 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 { "26", "1 -0.08", "10 0.37", "11 0.45", "12 0.46", "13 0.06", "14 -0.01", "15 0.08", "16 0.05", "17 -0.15", "18 0.1", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.37", "23 0.37", "3 -0.82", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.84", "6 0.06", "9 0.37" } }, { 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 { "6", "1 2 acceptor", "1 5 cation", "3 3 4 12 cation", "5 1 4 12 14 15 rings", "6 16 17 18 19 20 21 rings", "6 3 6 7 8 9 10 rings" } } }, count { heavy-atom 23, 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 3 } } }