PC-Compounds ::= { { id { id cid 68297126 }, 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 { br, s, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 15, 12, 16, 7, 10, 13, 23, 12, 17, 7, 8, 24, 25, 26, 27, 15, 28, 29, 11, 12, 14, 11, 13, 30, 18, 18, 31, 32, 33, 17, 19, 20, 34, 21, 35, 22, 36, 22, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 78, 10, -1 }, { -31288, 10, -4 }, { 25537, 10, -4 }, { 33141, 10, -4 }, { -26003, 10, -4 }, { 41016, 10, -4 }, { 26728, 10, -4 }, { 51198, 10, -4 }, { -6811, 10, -4 }, { 16207, 10, -4 }, { 2774, 10, -4 }, { -20705, 10, -4 }, { 20055, 10, -4 }, { -2963, 10, -4 }, { 65291, 10, -4 }, { -44323, 10, -4 }, { -39546, 10, -4 }, { 10469, 10, -4 }, { -57804, 10, -4 }, { -48605, 10, -4 }, { -66557, 10, -4 }, { -62039, 10, -4 }, { 36226, 10, -4 }, { 43446, 10, -4 }, { 41736, 10, -4 }, { 24056, 10, -4 }, { 19879, 10, -4 }, { 5071, 10, -3 }, { 48644, 10, -4 }, { -137, 10, -4 }, { -9942, 10, -4 }, { 6828, 10, -3 }, { 66455, 10, -4 }, { 12725, 10, -4 }, { -61402, 10, -4 }, { -45182, 10, -4 }, { -77033, 10, -4 }, { -68993, 10, -4 }, { 47056, 10, -4 }, { 31534, 10, -4 }, { 33828, 10, -4 } }, y { { 5171, 10, -4 }, { -1416, 10, -3 }, { 8036, 10, -4 }, { -18435, 10, -4 }, { 6989, 10, -4 }, { 24237, 10, -4 }, { 18942, 10, -4 }, { 1352, 10, -3 }, { -7578, 10, -4 }, { -1535, 10, -4 }, { 207, 10, -3 }, { -3854, 10, -4 }, { -14788, 10, -4 }, { -2083, 10, -3 }, { 192, 10, -2 }, { -3364, 10, -4 }, { 7411, 10, -4 }, { -24435, 10, -4 }, { -4357, 10, -4 }, { 17536, 10, -4 }, { 5797, 10, -4 }, { 16611, 10, -4 }, { -32182, 10, -4 }, { 27786, 10, -4 }, { 32815, 10, -4 }, { 15924, 10, -4 }, { 26899, 10, -4 }, { 5117, 10, -4 }, { 952, 10, -3 }, { 12418, 10, -4 }, { -2886, 10, -3 }, { 23035, 10, -4 }, { 27055, 10, -4 }, { -34915, 10, -4 }, { -12771, 10, -4 }, { 26029, 10, -4 }, { 5221, 10, -4 }, { 24415, 10, -4 }, { -33282, 10, -4 }, { -38638, 10, -4 }, { -35251, 10, -4 } }, z { { 9092, 10, -4 }, { 8413, 10, -4 }, { -8546, 10, -4 }, { -4473, 10, -4 }, { -5372, 10, -4 }, { 377, 10, -4 }, { 474, 10, -4 }, { 4369, 10, -4 }, { -1317, 10, -4 }, { -5489, 10, -4 }, { -442, 10, -3 }, { -21, 10, -3 }, { -3457, 10, -4 }, { 715, 10, -4 }, { 4536, 10, -4 }, { 5123, 10, -4 }, { -2399, 10, -4 }, { -356, 10, -4 }, { 8923, 10, -4 }, { -6239, 10, -4 }, { 4993, 10, -4 }, { -2489, 10, -4 }, { -2247, 10, -4 }, { -9714, 10, -4 }, { 7162, 10, -4 }, { 10686, 10, -4 }, { -2668, 10, -4 }, { -2663, 10, -4 }, { 14261, 10, -4 }, { -6079, 10, -4 }, { 2886, 10, -4 }, { -5258, 10, -4 }, { 12053, 10, -4 }, { 1292, 10, -4 }, { 14765, 10, -4 }, { -12085, 10, -4 }, { 783, 10, -3 }, { -5455, 10, -4 }, { -3436, 10, -4 }, { -9749, 10, -4 }, { 799, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041221A600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686716, 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 { 35597, 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 { "10 15 18114184171912536656", "10319926 262 17749115516612302946", "10411042 1 17835523722475440718", "10835480 77 18336824192033954037", "12107183 9 18334849559476423120", "12403259 415 18114180783831946509", "12507560 40 18334861602137134743", "12633257 1 16153992451553502613", "12769317 202 18272365403816367089", "13402501 40 18409166632001970237", "13631057 29 17843957277344733807", "13690498 29 10735886053699167465", "14170010 4 18411421687832752622", "14251764 18 18040713701765592552", "15196674 1 18335145267837375055", "15475509 35 16660916665770576162", "15927050 60 18411135883429826494", "17844677 252 18268157470365004133", "18335252 98 18339645642245259483", "20554085 129 17703496784399018690", "20567600 254 18335692862813344709", "21033648 144 18335976489916545079", "21033648 29 17386284278008150341", "21033650 10 14333141753852215587", "21267235 1 18189069599037403979", "21403212 168 18343297077263250458", "21452121 103 18408322181180072122", "21774942 28 17203058382847689688", "21859007 373 17387115487023232341", "23559900 14 17895770508198310783", "2838139 119 18201431523378233324", "335352 9 18411699916083368980", "3411729 13 18334856117632845762", "350125 39 18335425608130284596", "3545911 37 18409735075133660509", "4073 2 18114189665302497451", "4093350 32 17346604037079917782", "4340502 62 18410858776217421902", "445580 126 18342739611250285089", "5104073 3 18260839159572284611", "5265222 85 17976551821450311820", "5385378 56 18412263922361264114", "59755656 215 18410858746437844828", "7226269 152 18060139894722518328", "9995097 60 18408888438216100342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4664, 10, -1 }, { 1833, 10, -2 }, { 289, 10, -2 }, { 86, 10, -2 }, { 618, 10, -2 }, { 128, 10, -2 }, { -9, 10, -2 }, { -1132, 10, -2 }, { -506, 10, -2 }, { 319, 10, -2 }, { 21, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { 135, 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 { 970633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2724, 10, -1 } } } } }, 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 { 2, 54, 41, 46, 12, 74, 31, 35, 22, 18, 80, 47, 3, 21, 81, 17, 39, 75, 7, 52, 28, 33, 55, 36, 9, 45, 44, 24, 43, 59, 56, 50, 70, 34, 77, 4, 64, 76, 66, 16, 51, 6, 73, 26, 8, 29, 23, 57, 60, 15, 30, 5, 63, 68, 49, 40, 20, 1, 83, 37, 71, 27, 61, 42, 10, 48, 69, 25, 79, 78, 14, 58, 53, 19, 82, 11, 38, 32, 72, 67, 13, 65, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.23", "10 0.08", "11 -0.15", "12 0.33", "13 0.08", "14 -0.15", "15 0.23", "16 0.04", "17 0.23", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.28", "3 -0.36", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.36", "5 -0.57", "7 0.28", "9 0.05" } }, { 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 { 7, 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 { "7", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 2 5 12 16 17 rings", "6 16 17 19 20 21 22 rings", "6 9 10 11 13 14 18 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 1 } } }