PC-Compounds ::= { { id { id cid 1268276 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 7, 12, 11, 13, 31, 17, 22, 19, 32, 21, 33, 8, 9, 23, 11, 24, 25, 15, 16, 11, 12, 13, 14, 18, 17, 26, 19, 27, 20, 28, 18, 29, 21, 21, 30, 34, 35, 36 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 23, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 325, 10, -4 }, { 1509, 10, -3 }, { 39373, 10, -4 }, { 44053, 10, -4 }, { -47262, 10, -4 }, { -62317, 10, -4 }, { -7222, 10, -4 }, { -414, 10, -3 }, { -21943, 10, -4 }, { 19487, 10, -4 }, { 10597, 10, -4 }, { 13841, 10, -4 }, { 33367, 10, -4 }, { 22116, 10, -4 }, { -27945, 10, -4 }, { -29492, 10, -4 }, { 3598, 10, -3 }, { 41588, 10, -4 }, { -41509, 10, -4 }, { -43055, 10, -4 }, { -49063, 10, -4 }, { 58131, 10, -4 }, { -4433, 10, -4 }, { -975, 10, -3 }, { -6449, 10, -4 }, { 17788, 10, -4 }, { -22085, 10, -4 }, { -24955, 10, -4 }, { 52304, 10, -4 }, { -48886, 10, -4 }, { 49035, 10, -4 }, { -40533, 10, -4 }, { -64788, 10, -4 }, { 61317, 10, -4 }, { 61423, 10, -4 }, { 63005, 10, -4 } }, y { { -6492, 10, -4 }, { 31769, 10, -4 }, { 22408, 10, -4 }, { -24832, 10, -4 }, { -5643, 10, -4 }, { -8357, 10, -4 }, { 4446, 10, -4 }, { 1745, 10, -3 }, { 1017, 10, -4 }, { 8593, 10, -4 }, { 20372, 10, -4 }, { -4196, 10, -4 }, { 10182, 10, -4 }, { -15433, 10, -4 }, { -764, 10, -4 }, { -347, 10, -4 }, { -13868, 10, -4 }, { -1092, 10, -4 }, { -3914, 10, -4 }, { -3496, 10, -4 }, { -528, 10, -3 }, { -22524, 10, -4 }, { 5467, 10, -4 }, { 25766, 10, -4 }, { 16893, 10, -4 }, { -25406, 10, -4 }, { 168, 10, -4 }, { 1013, 10, -4 }, { 613, 10, -4 }, { -4547, 10, -4 }, { 21322, 10, -4 }, { -4305, 10, -4 }, { -9228, 10, -4 }, { -17388, 10, -4 }, { -17333, 10, -4 }, { -3233, 10, -3 } }, z { { -251, 10, -4 }, { -1346, 10, -4 }, { -346, 10, -4 }, { -194, 10, -4 }, { -21193, 10, -4 }, { 2015, 10, -4 }, { 5198, 10, -4 }, { -2198, 10, -4 }, { 431, 10, -3 }, { -354, 10, -4 }, { -1078, 10, -4 }, { -206, 10, -4 }, { -255, 10, -4 }, { -302, 10, -4 }, { -815, 10, -3 }, { 15957, 10, -4 }, { -217, 10, -4 }, { -143, 10, -4 }, { -8965, 10, -4 }, { 15142, 10, -4 }, { 268, 10, -3 }, { -106, 10, -4 }, { 15791, 10, -4 }, { 2214, 10, -4 }, { -12895, 10, -4 }, { -335, 10, -4 }, { -17258, 10, -4 }, { 25737, 10, -4 }, { -68, 10, -4 }, { 24251, 10, -4 }, { -273, 10, -4 }, { -28086, 10, -4 }, { -7356, 10, -4 }, { 9028, 10, -4 }, { -9172, 10, -4 }, { -106, 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 "00135A3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 718757, 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 { 45706, 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 { "10411042 1 18337955563755044098", "10622 236 17843938520705971247", "10912923 1 17632300102942632347", "11471102 20 18336829783390029944", "11796584 16 16515677815275700762", "12107183 9 18126579911886557537", "12236239 1 17917716825018625553", "12403259 415 17530963583988761647", "12553582 1 18337108960849634626", "12596602 18 16774071865381890770", "12616971 3 18131071528401878831", "13009979 54 17916877815652098088", "13134695 92 18410576210045328612", "13140716 1 17979920741672273552", "13533116 47 18271807960100170409", "13544592 145 17894634764315726395", "13544653 18 18335707117524872524", "13760787 5 18413951693667674527", "13782708 43 17749115543136662939", "13862211 1 18337391535585970754", "13955234 65 18340485677222904272", "14386348 63 17749110023828867073", "14739800 52 16629951261478564088", "14767858 380 18261976067834059582", "15188451 53 16630228274000012951", "15196674 1 18410013204236038368", "15788980 27 18343300353711419423", "15961568 22 15864922087099218852", "17349148 13 18060422421475326183", "17357779 13 18114173129794367997", "17844677 252 18409173190580067917", "1813 80 18199764573687431220", "18186145 218 17458063759638356729", "18222031 100 18340760456229503482", "200 152 18343018883082443137", "20028762 73 18130786746016410678", "20645477 70 18333730242809855202", "21033648 29 17821998853026525909", "21065198 48 18130517378752161889", "21065201 7 16443343200020633457", "21267235 1 18411989027000371518", "21641784 216 17969243165422580116", "221357 26 18260542312739069389", "221490 88 18335421223475304676", "22182313 1 18262216860384968684", "22393880 68 17749382672579700123", "22646028 1 17988924483356398003", "23175994 123 18040439893215860629", "23402539 116 18340206271813683970", "23559900 14 17530969089757085434", "25147074 1 18269293295577732312", "2871803 45 18113618958811757898", "314194 84 18413671313860502258", "3421961 26 18410857659689637200", "345986 75 18130786703324206904", "34797466 226 16660656183992400151", "46194498 28 17386010632144858133", "465052 167 18341620321066112646", "5104073 3 18342183245449983129", "5281201 14 17894349990577389717", "573450 72 17131836465064804883", "602551 16 15267057103362021981", "7471813 234 18131347518515870977", "7970288 3 18338234847713891322", "8863177 126 17969237774827290115", "9709674 26 18115876363584456715", "9971528 1 18411978074670230096" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41753, 10, -2 }, { 1238, 10, -2 }, { 234, 10, -2 }, { 109, 10, -2 }, { 486, 10, -2 }, { 106, 10, -2 }, { 9, 10, -2 }, { -743, 10, -2 }, { 49, 10, -2 }, { -406, 10, -2 }, { 13, 10, -2 }, { 192, 10, -2 }, { -17, 10, -2 }, { -15, 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 { 921856, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2237, 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 "2012.02.08" }, value ivec { 1, 9, 14, 7, 8, 4, 10, 11, 6, 13, 17, 2, 5, 18, 3, 15, 16, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.09", "11 0.42", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 0.08", "2 -0.57", "20 -0.15", "21 0.08", "22 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.45", "32 0.45", "33 0.45", "4 -0.36", "5 -0.53", "6 -0.53", "7 0.42", "8 0.06", "9 -0.14" } }, { 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 { 26, 10, -1 } }, { 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 acceptor", "1 5 donor", "1 6 donor", "6 1 7 8 10 11 12 rings", "6 10 12 13 14 17 18 rings", "6 9 15 16 19 20 21 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 76 } } }