PC-Compounds ::= { { id { id cid 30278391 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 22, 23, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 23, 24, 17, 27, 18, 28, 25, 10, 11, 30, 12, 24, 24, 25, 38, 9, 10, 13, 11, 12, 14, 29, 23, 19, 31, 20, 32, 17, 18, 26, 21, 22, 25, 21, 22, 20, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, 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, 47 }, conformers { { x { { -10487, 10, -4 }, { 60228, 10, -4 }, { 5671, 10, -3 }, { 11795, 10, -4 }, { -51568, 10, -4 }, { -1397, 10, -3 }, { 8762, 10, -4 }, { -51004, 10, -4 }, { -38067, 10, -4 }, { -59285, 10, -4 }, { -38731, 10, -4 }, { -26426, 10, -4 }, { -5648, 10, -3 }, { -72821, 10, -4 }, { 58795, 10, -4 }, { 31082, 10, -4 }, { 52753, 10, -4 }, { 5098, 10, -3 }, { -70006, 10, -4 }, { -78033, 10, -4 }, { 38896, 10, -4 }, { 37124, 10, -4 }, { -26557, 10, -4 }, { -482, 10, -3 }, { 16315, 10, -4 }, { 73646, 10, -4 }, { 53214, 10, -4 }, { 47958, 10, -4 }, { -31261, 10, -4 }, { -54906, 10, -4 }, { -50532, 10, -4 }, { -79077, 10, -4 }, { -74274, 10, -4 }, { -8851, 10, -3 }, { 33695, 10, -4 }, { 30836, 10, -4 }, { -34812, 10, -4 }, { 13686, 10, -4 }, { 78269, 10, -4 }, { 76566, 10, -4 }, { 77852, 10, -4 }, { 46503, 10, -4 }, { 48075, 10, -4 }, { 60708, 10, -4 }, { 54199, 10, -4 }, { 41026, 10, -4 }, { 42822, 10, -4 } }, y { { -24927, 10, -4 }, { 23697, 10, -4 }, { -23027, 10, -4 }, { 15059, 10, -4 }, { 17167, 10, -4 }, { -32, 10, -3 }, { -7504, 10, -4 }, { 35, 10, -4 }, { 1802, 10, -4 }, { 9801, 10, -4 }, { 12407, 10, -4 }, { -6232, 10, -4 }, { -8963, 10, -4 }, { 11023, 10, -4 }, { 307, 10, -4 }, { 2821, 10, -4 }, { 12707, 10, -4 }, { -10835, 10, -4 }, { -786, 10, -3 }, { 1987, 10, -4 }, { 13964, 10, -4 }, { -9578, 10, -4 }, { -19515, 10, -4 }, { -9235, 10, -4 }, { 4162, 10, -4 }, { -1044, 10, -4 }, { 35959, 10, -4 }, { -33859, 10, -4 }, { 17024, 10, -4 }, { 24959, 10, -4 }, { -16605, 10, -4 }, { 18687, 10, -4 }, { -14733, 10, -4 }, { 2673, 10, -4 }, { 23346, 10, -4 }, { -17925, 10, -4 }, { -26399, 10, -4 }, { -15835, 10, -4 }, { 731, 10, -4 }, { -11001, 10, -4 }, { 6046, 10, -4 }, { 35446, 10, -4 }, { 39188, 10, -4 }, { 43614, 10, -4 }, { -42779, 10, -4 }, { -35944, 10, -4 }, { -32322, 10, -4 } }, z { { -4593, 10, -4 }, { -6314, 10, -4 }, { 3877, 10, -4 }, { 5132, 10, -4 }, { 13352, 10, -4 }, { 2521, 10, -4 }, { -986, 10, -4 }, { -927, 10, -4 }, { 4731, 10, -4 }, { 465, 10, -3 }, { 13469, 10, -4 }, { 169, 10, -3 }, { -10286, 10, -4 }, { 1321, 10, -4 }, { -1233, 10, -4 }, { 728, 10, -4 }, { -3309, 10, -4 }, { 1825, 10, -4 }, { -1371, 10, -3 }, { -7984, 10, -4 }, { -2329, 10, -4 }, { 2805, 10, -4 }, { -2018, 10, -4 }, { -577, 10, -4 }, { 1783, 10, -4 }, { -23, 10, -2 }, { -8274, 10, -4 }, { 6954, 10, -4 }, { 1978, 10, -3 }, { 18855, 10, -4 }, { -15168, 10, -4 }, { 5771, 10, -4 }, { -20967, 10, -4 }, { -10799, 10, -4 }, { -3923, 10, -4 }, { 5618, 10, -4 }, { -3043, 10, -4 }, { -4062, 10, -4 }, { 7462, 10, -4 }, { -5802, 10, -4 }, { -9509, 10, -4 }, { -16916, 10, -4 }, { 846, 10, -4 }, { -10549, 10, -4 }, { 8141, 10, -4 }, { -1268, 10, -4 }, { 16507, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01CE02F700000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863383, 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 { 50839, 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 { "10299344 5 18343301457196267647", "10411042 1 17975128748630479818", "10554248 39 18411413999298136926", "10595046 47 18340486776159460110", "10835480 77 18261674891177716648", "11135609 127 18267860761261269916", "11186622 174 18335136462368610034", "11315181 36 18411983577150661433", "11719270 70 17489305252506790855", "12107183 9 18051698741928712050", "12166972 35 18202561800341969793", "12236239 1 18413105052824710987", "12788726 201 17703520904418602864", "13533116 47 18412260606451501794", "13668630 136 14189579658774191653", "13785724 45 17837216974513672126", "14068700 675 17632296774586513753", "14117953 113 18343027675555868278", "14251764 18 18342455928560027122", "15142383 8 17675923188499767004", "15183329 4 18272373061557906595", "15276724 80 18333447634189223492", "15461852 350 17418373622899869711", "1577012 14 18343586226898359977", "18681886 176 17989194972128616683", "19611394 137 18043543900989038651", "20157964 124 18408323289687816330", "20281389 69 18186518800157844493", "20511986 3 18201431515505047848", "21033648 29 16805313384831374407", "23081809 10 18202003218237860641", "23522609 53 18058192603373562065", "23559900 14 17916011538350558625", "23569917 315 18342179951722750391", "249057 25 18130230363125091361", "255183 451 18126291836220722758", "2838139 119 18408042892901098657", "3004659 81 18343304747890445514", "335352 9 18411423908768772694", "3610482 184 18201439250261152887", "394071 54 17821449075647877388", "397830 11 16734127793118197065", "4073 2 18114748256080397666", "4197921 191 18412545418348788881", "4325135 7 17989203742678486975", "44555599 121 18413113861375887033", "44880568 143 15339127831309857777", "504579 68 18412552032914689588", "5104073 3 18187363294239788602", "59755656 520 18408597081327335135", "6009941 240 17603873333555083122", "6328613 192 18410858806029439912", "6898599 12 18125162894553225422" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54753, 10, -2 }, { 2346, 10, -2 }, { 286, 10, -2 }, { 97, 10, -2 }, { 898, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { -553, 10, -2 }, { -362, 10, -2 }, { -53, 10, -1 }, { -1, 10, -1 }, { 111, 10, -2 }, { -15, 10, -2 }, { -283, 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 { 1196531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3018, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 16, 20, 17, 24, 34, 18, 13, 26, 2, 19, 3, 25, 8, 29, 31, 15, 33, 1, 23, 5, 28, 7, 30, 32, 22, 10, 14, 21, 4, 12, 11, 27, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.08", "10 -0.15", "11 -0.3", "12 0.23", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.09", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 0.44", "25 0.54", "26 0.14", "27 0.28", "28 0.28", "29 0.15", "3 -0.36", "30 0.27", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.37", "4 -0.57", "5 0.03", "6 -0.57", "7 -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 { 6, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 7 donor", "5 1 6 12 23 24 rings", "5 5 8 9 10 11 rings", "6 15 16 17 18 21 22 rings", "6 8 10 13 14 19 20 rings" } } }, count { heavy-atom 28, 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 8 } } }