PC-Compounds ::= { { id { id cid 68303782 }, 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 }, element { cl, cl, cl, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 10, 16, 19, 8, 6, 7, 20, 21, 8, 22, 23, 10, 11, 9, 14, 15, 12, 13, 24, 16, 25, 16, 26, 17, 27, 18, 28, 19, 29, 19, 30 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 21624, 10, -4 }, { 63889, 10, -4 }, { -64673, 10, -4 }, { -13596, 10, -4 }, { 12051, 10, -4 }, { -85, 10, -4 }, { 24998, 10, -4 }, { -13547, 10, -4 }, { -26012, 10, -4 }, { 30017, 10, -4 }, { 32006, 10, -4 }, { 42043, 10, -4 }, { 44031, 10, -4 }, { -25772, 10, -4 }, { -38207, 10, -4 }, { 4905, 10, -3 }, { -37728, 10, -4 }, { -50163, 10, -4 }, { -49924, 10, -4 }, { 11768, 10, -4 }, { 11562, 10, -4 }, { 205, 10, -4 }, { 177, 10, -4 }, { 28224, 10, -4 }, { 45973, 10, -4 }, { 4938, 10, -3 }, { -16537, 10, -4 }, { -38661, 10, -4 }, { -37397, 10, -4 }, { -59594, 10, -4 } }, y { { 563, 10, -4 }, { 16354, 10, -4 }, { 18606, 10, -4 }, { -2456, 10, -3 }, { -13956, 10, -4 }, { -4655, 10, -4 }, { -6271, 10, -4 }, { -12103, 10, -4 }, { -4615, 10, -4 }, { 557, 10, -4 }, { -6098, 10, -4 }, { 7554, 10, -4 }, { 9, 10, -2 }, { 9305, 10, -4 }, { -11355, 10, -4 }, { 7726, 10, -4 }, { 16484, 10, -4 }, { -4177, 10, -4 }, { 9743, 10, -4 }, { -20145, 10, -4 }, { -21149, 10, -4 }, { 874, 10, -4 }, { 2536, 10, -4 }, { -11341, 10, -4 }, { 12885, 10, -4 }, { 952, 10, -4 }, { 14977, 10, -4 }, { -22192, 10, -4 }, { 27328, 10, -4 }, { -9559, 10, -4 } }, z { { 25063, 10, -4 }, { -4286, 10, -4 }, { -1407, 10, -4 }, { 37, 10, -3 }, { -463, 10, -4 }, { -1119, 10, -4 }, { -1102, 10, -4 }, { -406, 10, -4 }, { -639, 10, -4 }, { 9978, 10, -4 }, { -13162, 10, -4 }, { 9, 10, -1 }, { -14142, 10, -4 }, { -1512, 10, -4 }, { -8, 10, -4 }, { -3061, 10, -4 }, { -1748, 10, -4 }, { -243, 10, -4 }, { -1114, 10, -4 }, { 8593, 10, -4 }, { -8749, 10, -4 }, { -10591, 10, -4 }, { 7121, 10, -4 }, { -21899, 10, -4 }, { 17632, 10, -4 }, { -23604, 10, -4 }, { -2056, 10, -4 }, { 672, 10, -4 }, { -2435, 10, -4 }, { 257, 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 "04123BA600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 469177, 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 { 15223, 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 { "10354089 29 16805325496375482724", "10378564 45 17775007826061941102", "10411042 1 17833272305014181779", "10498660 4 18412544279997858633", "10670039 82 18265341616258910284", "11128504 68 14045738248734767178", "11595378 159 17531518794015886045", "12236239 1 17748823025028452010", "12390115 104 18200324225802398697", "12403259 415 17917706950488119571", "12596602 18 17385444319443137881", "12633257 1 14273743979418826104", "12730499 353 17988932166626168598", "12892183 10 15647608956961328303", "13288520 33 9799695896008588751", "13631057 29 16879359028762664123", "13668630 136 13398629454810038245", "13685833 64 9583508829102662517", "14251751 18 9223235143626017996", "14252887 29 13840258161582834114", "14341114 176 12396300374653346246", "14341114 328 17095524006371633424", "14528608 73 17988916761173927157", "15142526 21 17024318637463017260", "15183329 4 15267348383944403769", "15188451 53 10809347762972767353", "15210252 30 18341895199469279952", "15238133 3 18339911659069825784", "15475509 35 9222686436665775236", "18186145 218 17489864938627698147", "19784866 240 12031789171189140601", "1979834 28 14345798210333753378", "200 152 14692577619351209226", "20645477 56 18341613745565887487", "20645477 70 16916800560921282726", "21033648 29 18059847402510582491", "212847 35 18340764858338749978", "21637258 2 12175634941016009268", "21792961 116 17917164874772062902", "221357 26 16845573084654944369", "2215653 11 17346594162797506241", "22224240 67 14996281470475947328", "22289505 5 17489587848933727648", "23402655 69 17704354359590686430", "23522609 53 9798569029429104339", "23557571 272 18130509738205899575", "23559900 14 18271526412104117526", "2916195 48 18412261769965476620", "29717793 49 13326861036909635952", "300161 21 17676483939292737207", "3009799 131 16988843896068265888", "3060560 45 16056880243530869276", "341906 21 18335128783098771897", "3472631 163 18335423499575843916", "34797466 226 18059585727338549997", "38570 142 16444502103015634286", "4028521 119 18202846543387391299", "4340502 62 15936698094538628385", "465052 167 8286192864291940800", "474 4 16878230865354723580", "5104073 3 18188778232661145835", "542803 24 17894911827901990391", "59682541 35 18261126171358218145", "59682541 52 16486976141842326173", "59755656 520 17313103081697069498", "7808743 9 18336543910403478146", "960060 61 14979955878402101120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39075, 10, -2 }, { 153, 10, -1 }, { 182, 10, -2 }, { 129, 10, -2 }, { 375, 10, -2 }, { 7, 10, -2 }, { 71, 10, -2 }, { -968, 10, -2 }, { -239, 10, -2 }, { 138, 10, -2 }, { -15, 10, -2 }, { -194, 10, -2 }, { -2, 10, -2 }, { 13, 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 { 805079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2267, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 11, 81, 91, 4, 106, 23, 58, 104, 98, 84, 22, 82, 57, 109, 2, 105, 70, 36, 93, 17, 89, 110, 10, 13, 28, 5, 18, 77, 48, 64, 14, 72, 67, 9, 16, 100, 73, 95, 103, 87, 20, 55, 26, 27, 15, 75, 90, 59, 6, 39, 31, 69, 68, 47, 107, 54, 65, 41, 76, 45, 102, 101, 83, 51, 38, 50, 32, 29, 34, 43, 44, 94, 92, 25, 85, 78, 12, 53, 56, 7, 33, 80, 63, 74, 99, 21, 97, 79, 66, 40, 37, 61, 60, 62, 88, 35, 86, 24, 71, 108, 30, 19, 3, 42, 8, 96, 49, 46, 52 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.18", "17 -0.15", "18 -0.15", "19 0.18", "2 -0.18", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "4 -0.57", "5 0.14", "6 0.06", "7 -0.14", "8 0.42", "9 0.09" } }, { 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 { 4, 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 { "3", "1 4 acceptor", "6 7 10 11 12 13 16 rings", "6 9 14 15 17 18 19 rings" } } }, count { heavy-atom 19, 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 2 } } }