PC-Compound ::= { id { id cid 6870633 }, 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 }, element { cl, o, o, 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, h }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21 }, aid2 { 23, 12, 15, 22, 7, 7, 8, 22, 35, 11, 19, 10, 13, 19, 11, 24, 14, 17, 18, 16, 25, 16, 28, 22, 26, 27, 29, 20, 30, 21, 31, 32, 23, 33, 23, 34 }, order { single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 6, right 19, rtop 9, rbottom 32, parity same, type planar } }, 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 }, conformers { { x { { 87255, 10, -4 }, { 33051, 10, -4 }, { 7642, 10, -4 }, { -71982, 10, -4 }, { -51782, 10, -4 }, { 49, 10, -4 }, { -59615, 10, -4 }, { -12863, 10, -4 }, { -356, 10, -2 }, { -40603, 10, -4 }, { -54319, 10, -4 }, { 45737, 10, -4 }, { -43934, 10, -4 }, { -62843, 10, -4 }, { 2353, 10, -3 }, { -57651, 10, -4 }, { 5064, 10, -3 }, { 53459, 10, -4 }, { -21108, 10, -4 }, { 63515, 10, -4 }, { 66335, 10, -4 }, { 9725, 10, -4 }, { 71364, 10, -4 }, { -33889, 10, -4 }, { -40009, 10, -4 }, { 23645, 10, -4 }, { 25269, 10, -4 }, { -73579, 10, -4 }, { -64285, 10, -4 }, { 4495, 10, -3 }, { 49572, 10, -4 }, { -17647, 10, -4 }, { 6733, 10, -3 }, { 72337, 10, -4 }, { 2227, 10, -4 } }, y { { -4056, 10, -4 }, { 6418, 10, -4 }, { 14194, 10, -4 }, { 17893, 10, -4 }, { 26075, 10, -4 }, { -769, 10, -3 }, { 16345, 10, -4 }, { -3924, 10, -4 }, { -11723, 10, -4 }, { 1193, 10, -4 }, { 3171, 10, -4 }, { 3964, 10, -4 }, { -22715, 10, -4 }, { -7793, 10, -4 }, { -3906, 10, -4 }, { -20736, 10, -4 }, { -9022, 10, -4 }, { 1451, 10, -3 }, { -13813, 10, -4 }, { -1151, 10, -3 }, { 12022, 10, -4 }, { 2089, 10, -4 }, { -988, 10, -4 }, { 9678, 10, -4 }, { -32842, 10, -4 }, { -10314, 10, -4 }, { -9912, 10, -4 }, { -6636, 10, -4 }, { -29276, 10, -4 }, { -1743, 10, -3 }, { 24652, 10, -4 }, { -2432, 10, -3 }, { -2169, 10, -3 }, { 2032, 10, -3 }, { -17609, 10, -4 } }, z { { -11533, 10, -4 }, { 8472, 10, -4 }, { 5609, 10, -4 }, { -3788, 10, -4 }, { -1155, 10, -4 }, { 4134, 10, -4 }, { -2341, 10, -4 }, { 2708, 10, -4 }, { -186, 10, -4 }, { -449, 10, -4 }, { -203, 10, -3 }, { 3774, 10, -4 }, { -146, 10, -3 }, { -3325, 10, -4 }, { 7012, 10, -4 }, { -3041, 10, -4 }, { 3786, 10, -4 }, { -897, 10, -4 }, { 1472, 10, -4 }, { -966, 10, -4 }, { -5649, 10, -4 }, { 5536, 10, -4 }, { -5682, 10, -4 }, { 562, 10, -4 }, { -1256, 10, -4 }, { 15901, 10, -4 }, { -2016, 10, -4 }, { -4576, 10, -4 }, { -4051, 10, -4 }, { 7629, 10, -4 }, { -882, 10, -4 }, { 1605, 10, -4 }, { -877, 10, -4 }, { -9293, 10, -4 }, { 4136, 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 "0068D66900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 664944, 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 { 45767, 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 11891333162279583512", "10029044 110 16734124504402513484", "100830 39 18411137987625853625", "10299344 5 18259702302834902810", "10670039 82 18408035209252040061", "10730089 173 18410292502223427729", "11315181 36 17846502555966802491", "11408170 132 18336836360103688948", "11524674 6 16271929354488825263", "11646440 116 14562531782512684118", "11719270 70 17918274234480904278", "11724838 91 9943802284287143106", "11991303 11 17203039806855191471", "12091667 2 18334296491825972987", "13177829 20 9223228538488621094", "13668630 136 17846223271908962598", "13885169 127 18413108355575284408", "13964095 4 18412265030003831906", "14251752 14 18411979152632811042", "14933364 13 18408604777100964546", "15183329 4 18412262826617037610", "15419008 91 17988343937186307544", "15461852 350 18201431507258200167", "15716309 27 9511462225590437873", "1577012 14 18040428884650094315", "15778101 99 18411136923190583561", "16120349 189 17751907040341316605", "1768 4 14418145049598442926", "18006028 8 16559034896191018690", "195137 175 18335147492382754964", "20281389 69 18410007754064821961", "21095123 145 15285653109036193547", "21095123 293 16805609144268425780", "21267235 1 18337673126769196731", "21315763 28 18409728490859079406", "21792961 116 18060142029120557179", "220451 1 17240477018271727338", "23081809 10 17821718442700551530", "23198884 109 18187364350574987059", "23536379 177 18408321098964468658", "23559900 14 17774150339846300609", "29717793 49 18272375283026494572", "3004659 81 18409728483102510402", "335352 9 18411131425822673701", "4073 2 18040438832021770690", "445580 37 18410859854027723497", "531348 171 18273210911563638703", "5758199 1 17167861963000441594", "59682541 35 11530489938501873061", "5969126 39 14548741677353747579", "6327066 14 18118111491211071645", "6328613 192 18334013908252002933" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43678, 10, -2 }, { 2635, 10, -2 }, { 204, 10, -2 }, { 8, 10, -1 }, { 1653, 10, -2 }, { 47, 10, -2 }, { -4, 10, -2 }, { 195, 10, -2 }, { -786, 10, -2 }, { -385, 10, -2 }, { -17, 10, -2 }, { 84, 10, -2 }, { -2, 10, -2 }, { 21, 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 { 919443, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2458, 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 { 1, 60, 50, 63, 44, 16, 26, 52, 64, 57, 40, 21, 13, 7, 27, 53, 67, 36, 66, 22, 29, 20, 12, 45, 76, 61, 11, 25, 73, 10, 65, 34, 17, 72, 28, 54, 23, 3, 51, 2, 47, 68, 38, 35, 14, 58, 8, 42, 41, 69, 15, 33, 24, 39, 5, 19, 75, 71, 48, 32, 30, 74, 59, 46, 49, 31, 9, 70, 6, 62, 37, 18, 55, 43, 56, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.18", "10 -0.15", "11 0.13", "12 0.08", "13 -0.15", "14 -0.15", "15 0.34", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.3", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.57", "23 0.18", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.06", "33 0.15", "34 0.15", "35 0.37", "4 -0.52", "5 -0.52", "6 -0.37", "7 0.91", "8 -0.51", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "6 12 17 18 20 21 23 rings", "6 9 10 11 13 14 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }