PC-Compounds ::= { { id { id cid 69193613 }, 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 }, element { s, f, f, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 27 }, aid2 { 15, 18, 25, 25, 25, 10, 11, 19, 37, 19, 20, 18, 20, 36, 12, 14, 28, 13, 15, 29, 13, 30, 31, 32, 33, 16, 34, 35, 16, 17, 18, 19, 21, 22, 23, 24, 25, 26, 38, 27, 39, 27, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 12, bottom 14, below 28, parity any, type tetrahedral }, tetrahedral { center 11, above 5, top 13, bottom 15, below 29, 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 }, conformers { { x { { 1274, 10, -3 }, { -49265, 10, -4 }, { -28598, 10, -4 }, { -33665, 10, -4 }, { 49889, 10, -4 }, { 27933, 10, -4 }, { 5437, 10, -4 }, { -14768, 10, -4 }, { -5833, 10, -4 }, { 54896, 10, -4 }, { 4045, 10, -3 }, { 56924, 10, -4 }, { 48236, 10, -4 }, { 44149, 10, -4 }, { 28838, 10, -4 }, { 3046, 10, -3 }, { 18056, 10, -4 }, { 7573, 10, -4 }, { 16245, 10, -4 }, { -16161, 10, -4 }, { -29845, 10, -4 }, { -40221, 10, -4 }, { -32219, 10, -4 }, { -52973, 10, -4 }, { -37956, 10, -4 }, { -44971, 10, -4 }, { -55349, 10, -4 }, { 64303, 10, -4 }, { 37692, 10, -4 }, { 54345, 10, -4 }, { 67416, 10, -4 }, { 54778, 10, -4 }, { 41903, 10, -4 }, { 44339, 10, -4 }, { 46604, 10, -4 }, { -8616, 10, -4 }, { 26489, 10, -4 }, { -24246, 10, -4 }, { -61213, 10, -4 }, { -46823, 10, -4 }, { -65277, 10, -4 } }, y { { 12941, 10, -4 }, { 19114, 10, -4 }, { 13209, 10, -4 }, { 25954, 10, -4 }, { 1478, 10, -3 }, { -30488, 10, -4 }, { -30582, 10, -4 }, { 14679, 10, -4 }, { -5388, 10, -4 }, { 1807, 10, -4 }, { 18449, 10, -4 }, { 3348, 10, -4 }, { 15305, 10, -4 }, { -8763, 10, -4 }, { 9105, 10, -4 }, { -3866, 10, -4 }, { -10806, 10, -4 }, { -283, 10, -3 }, { -24453, 10, -4 }, { 3148, 10, -4 }, { -2653, 10, -4 }, { 2995, 10, -4 }, { -13938, 10, -4 }, { -2642, 10, -4 }, { 1508, 10, -3 }, { -19575, 10, -4 }, { -13928, 10, -4 }, { -353, 10, -4 }, { 28981, 10, -4 }, { -5725, 10, -4 }, { 562, 10, -3 }, { 23743, 10, -4 }, { 1329, 10, -3 }, { -10239, 10, -4 }, { -18228, 10, -4 }, { -14754, 10, -4 }, { -39761, 10, -4 }, { -18427, 10, -4 }, { 1579, 10, -4 }, { -28356, 10, -4 }, { -18319, 10, -4 } }, z { { -4997, 10, -4 }, { 15809, 10, -4 }, { 19095, 10, -4 }, { 2294, 10, -4 }, { 7262, 10, -4 }, { 11511, 10, -4 }, { 8259, 10, -4 }, { -10232, 10, -4 }, { -167, 10, -3 }, { 3153, 10, -4 }, { -3121, 10, -4 }, { -11946, 10, -4 }, { -15816, 10, -4 }, { 6871, 10, -4 }, { -1407, 10, -4 }, { 3069, 10, -4 }, { 3555, 10, -4 }, { -577, 10, -4 }, { 7809, 10, -4 }, { -6293, 10, -4 }, { -6562, 10, -4 }, { 852, 10, -4 }, { -1441, 10, -3 }, { 42, 10, -3 }, { 9338, 10, -4 }, { -14841, 10, -4 }, { -7426, 10, -4 }, { 8314, 10, -4 }, { -2118, 10, -4 }, { -17502, 10, -4 }, { -1416, 10, -3 }, { -18317, 10, -4 }, { -24514, 10, -4 }, { 17739, 10, -4 }, { 1955, 10, -4 }, { 117, 10, -3 }, { 14369, 10, -4 }, { -20278, 10, -4 }, { 6106, 10, -4 }, { -20958, 10, -4 }, { -7766, 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 "041FCF8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755159, 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 { 45746, 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 { "10090160 65 17967246511934543262", "10366900 7 18260829327669736425", "10595046 47 18272086140673441038", "11045977 3 14418131850773701228", "11135609 187 18115865381026351628", "11545043 162 16487256577399683231", "11796584 16 15841557375215396878", "12107183 9 17764307245672147051", "12236239 1 18343018899824507853", "12596602 18 17988643016753727744", "12788726 201 18059851779905618099", "12916748 109 17703792556651950532", "13631057 29 18268424806235939159", "13726171 33 17203339917827004617", "13782708 43 14979671165178390351", "14341114 328 18413107251362461983", "14528608 73 18335980956228877828", "14787075 74 18411979204045941288", "14790565 3 18334301993600074820", "14840074 17 17749113326178728926", "14849402 71 18340198717900569424", "15250474 111 18341036459123032151", "15537594 2 18341895208148326071", "17349148 13 17822007622837982860", "17844677 252 17632018640877548000", "19377110 9 18410002234868303515", "20028762 73 18412537713663211382", "20511986 3 18339629071733774321", "20739085 24 18040723515734280676", "21033648 144 17459471237474687532", "21033648 29 16153694479301732876", "21033650 10 17986421982065207036", "21065198 48 18341047433064406579", "21814621 53 16773801351430478082", "22393880 68 18273494563518880728", "2297311 6 17489594506338491943", "23522609 53 18264797427018465700", "23559900 14 17774148137145450473", "23569917 315 18333730243517958698", "25147074 1 18340199704903770219", "335352 9 18259984908305735038", "34797466 226 16845296098209194772", "3633792 109 18261660495022185159", "474 4 18260550047674274400", "497634 4 18412823599396729445", "504579 68 18341606006366941799", "5104073 3 18410569561398602986", "633830 44 18412548734443122564", "6913067 236 17749093517868680620", "9849439 229 16912023024106671553" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50922, 10, -2 }, { 1404, 10, -2 }, { 266, 10, -2 }, { 135, 10, -2 }, { 69, 10, -2 }, { 113, 10, -2 }, { -2, 10, -2 }, { -232, 10, -2 }, { -156, 10, -2 }, { 2, 10, -1 }, { 76, 10, -2 }, { 55, 10, -2 }, { -9, 10, -2 }, { -286, 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 { 1121676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 277, 10, 0 } } } } }, 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, 8, 22, 15, 9, 23, 20, 3, 19, 16, 10, 18, 12, 14, 13, 7, 2, 21, 5, 6, 11, 17, 4 } } } } }, 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 -0.08", "10 0.28", "11 0.46", "14 0.18", "15 -0.14", "16 -0.18", "17 -0.09", "18 0.1", "19 0.81", "2 -0.34", "20 0.54", "21 0.09", "22 -0.14", "23 -0.15", "24 -0.15", "25 1.16", "26 -0.15", "27 -0.15", "3 -0.34", "36 0.37", "37 0.5", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "5 -0.56", "6 -0.65", "7 -0.57", "8 -0.57", "9 -0.49" } }, { 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 { 58, 10, -1 } }, { 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 { "9", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "3 6 7 19 anion", "5 1 15 16 17 18 rings", "6 21 22 23 24 26 27 rings", "8 5 10 11 12 13 14 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }