PC-Compounds ::= { { id { id cid 24749598 }, 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 }, element { o, o, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 15, 7, 15, 23, 11, 14, 26, 8, 15, 7, 8, 9, 10, 11, 12, 21, 13, 22, 13, 24, 25, 16, 17, 18, 27, 19, 28, 20, 29, 20, 30, 31 }, order { double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -7367, 10, -4 }, { 29077, 10, -4 }, { 34499, 10, -4 }, { -13586, 10, -4 }, { 12574, 10, -4 }, { 17998, 10, -4 }, { 30973, 10, -4 }, { 9014, 10, -4 }, { 14224, 10, -4 }, { 40316, 10, -4 }, { -5126, 10, -4 }, { 23568, 10, -4 }, { 36565, 10, -4 }, { -27576, 10, -4 }, { 25477, 10, -4 }, { -34203, 10, -4 }, { -34741, 10, -4 }, { -47995, 10, -4 }, { -48533, 10, -4 }, { -5516, 10, -3 }, { 4185, 10, -4 }, { 5046, 10, -3 }, { 43983, 10, -4 }, { 20715, 10, -4 }, { 43772, 10, -4 }, { -948, 10, -3 }, { -29288, 10, -4 }, { -297, 10, -2 }, { -53166, 10, -4 }, { -54113, 10, -4 }, { -65899, 10, -4 } }, y { { 3718, 10, -4 }, { 33278, 10, -4 }, { 11238, 10, -4 }, { 2746, 10, -4 }, { 18461, 10, -4 }, { -5318, 10, -4 }, { -2199, 10, -4 }, { 6105, 10, -4 }, { -18603, 10, -4 }, { -12309, 10, -4 }, { 4027, 10, -4 }, { -28747, 10, -4 }, { -25616, 10, -4 }, { 666, 10, -4 }, { 2159, 10, -3 }, { -295, 10, -4 }, { -435, 10, -4 }, { -2355, 10, -4 }, { -2496, 10, -4 }, { -3457, 10, -4 }, { -2128, 10, -3 }, { -9971, 10, -4 }, { 13468, 10, -4 }, { -3913, 10, -3 }, { -33566, 10, -4 }, { 3333, 10, -4 }, { 462, 10, -4 }, { 293, 10, -4 }, { -3106, 10, -4 }, { -3355, 10, -4 }, { -5062, 10, -4 } }, z { { -19558, 10, -4 }, { 3499, 10, -4 }, { 4172, 10, -4 }, { 3254, 10, -4 }, { -1925, 10, -4 }, { -1472, 10, -4 }, { 2497, 10, -4 }, { -3491, 10, -4 }, { -3391, 10, -4 }, { 4705, 10, -4 }, { -7559, 10, -4 }, { -1194, 10, -4 }, { 2856, 10, -4 }, { 2928, 10, -4 }, { 196, 10, -3 }, { -9309, 10, -4 }, { 14845, 10, -4 }, { -9629, 10, -4 }, { 14525, 10, -4 }, { 2288, 10, -4 }, { -6537, 10, -4 }, { 7815, 10, -4 }, { 7047, 10, -4 }, { -2641, 10, -4 }, { 4543, 10, -4 }, { 1255, 10, -3 }, { -18913, 10, -4 }, { 24448, 10, -4 }, { -19151, 10, -4 }, { 23803, 10, -4 }, { 2039, 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 "0179A61E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 572944, 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 { 45787, 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 { "10366900 7 18261121763423812400", "10912923 1 17846219990579925739", "11405975 8 18338801109545319329", "114674 6 18187087204556728114", "11796584 16 16588860153737462770", "12107183 9 17839190614948367897", "12236239 1 17632576067217878141", "12390115 104 17763470917030447068", "12553582 1 18341326678900707206", "12596602 18 17346589781545898747", "12616971 3 18060138739428484575", "12633257 1 18412544301546762483", "12644460 14 18411702105930997248", "12670546 56 17917706890395507017", "13140716 1 18266731579740067106", "13167823 11 18201437004362742271", "13533116 47 18410860966983201771", "13544653 18 18262241010532042439", "13583140 156 18198340848406726465", "13675066 3 17968097547262221573", "13955234 65 18411135874575095992", "14251764 30 17771357374686887854", "14252887 29 18113339721386498697", "14289901 80 18342735226357447601", "14341114 328 17703795829638699707", "14386348 63 17675928677204519475", "14739800 52 16844713365725943600", "14790565 3 17830460840253297076", "15142526 21 17626374985005001600", "16752209 62 15285351791664061245", "1813 80 17986965050736068582", "18785283 64 18261672683717572260", "19862831 5 13479143362712036855", "200 152 18343013372839836359", "20028762 73 18201430372501643439", "20645477 70 18334568053659253743", "21065198 48 18202288000618938033", "21065201 7 16732698342466355641", "21197605 99 18120945159618514227", "2255824 54 18342460365545840308", "23557571 272 17168134616346493621", "23559900 14 17530967973118264815", "23845131 108 18050278473273572706", "31174 14 18408037395041922292", "3286 77 18261674774881036982", "33824 294 18408601478866891610", "341906 21 15769780117903378259", "3421961 26 18409728426682399050", "458136 41 18263650726521003292", "474 4 18198338648787826904", "5104073 3 18337106761641581433", "573450 72 17275102813190013171", "633830 44 17986967429583831237", "8272917 22 18341617026857494245", "8988823 20 18410570691470717503", "9709674 26 18186523237228189923", "9999458 23 18338521945171239500" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 1043, 10, -2 }, { 257, 10, -2 }, { 116, 10, -2 }, { 1181, 10, -2 }, { 58, 10, -2 }, { 8, 10, -2 }, { -255, 10, -2 }, { -224, 10, -2 }, { -504, 10, -2 }, { -2, 10, -1 }, { 133, 10, -2 }, { 0, 10, 0 }, { 22, 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 { 849709, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2028, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 3, 4, 5, 2 } } } } }, 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 -0.57", "10 -0.15", "11 0.63", "12 -0.15", "13 -0.15", "14 0.12", "15 0.84", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.15", "22 0.15", "23 0.37", "24 0.15", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "4 -0.55", "5 -0.66", "6 0.09", "7 0.12", "8 0.36", "9 -0.15" } }, { 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 { 3, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 5 donor", "6 14 16 17 18 19 20 rings", "6 3 5 6 7 8 15 rings", "6 6 7 9 10 12 13 rings" } } }, count { heavy-atom 20, 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 6 } } }