PC-Compound ::= { id { id cid 68903 }, 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, 42, 43, 44, 45, 46 }, element { cl, o, o, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25 }, aid2 { 17, 9, 11, 6, 9, 13, 8, 14, 29, 7, 10, 11, 12, 9, 26, 27, 15, 28, 16, 17, 30, 31, 32, 33, 18, 34, 35, 17, 36, 19, 20, 21, 25, 22, 37, 23, 38, 39, 40, 41, 24, 42, 24, 43, 44, 45, 46 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, 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, 42, 43, 44, 45, 46 }, conformers { { x { { 16704, 10, -4 }, { -17571, 10, -4 }, { 379, 10, -3 }, { -86, 10, -4 }, { -34377, 10, -4 }, { 4095, 10, -4 }, { 10017, 10, -4 }, { -21499, 10, -4 }, { -13056, 10, -4 }, { 1819, 10, -4 }, { 12388, 10, -4 }, { 13961, 10, -4 }, { 9437, 10, -4 }, { -42666, 10, -4 }, { 5763, 10, -4 }, { 25001, 10, -4 }, { 11833, 10, -4 }, { -56076, 10, -4 }, { 34706, 10, -4 }, { 26442, 10, -4 }, { -56074, 10, -4 }, { 46497, 10, -4 }, { 38233, 10, -4 }, { 4826, 10, -3 }, { -6754, 10, -3 }, { -2306, 10, -3 }, { -16403, 10, -4 }, { -2907, 10, -4 }, { -3917, 10, -3 }, { 18692, 10, -4 }, { 1309, 10, -3 }, { 17798, 10, -4 }, { 4152, 10, -4 }, { -44035, 10, -4 }, { -37575, 10, -4 }, { 404, 10, -3 }, { 33717, 10, -4 }, { 18782, 10, -4 }, { -51598, 10, -4 }, { -5035, 10, -3 }, { -662, 10, -2 }, { 54308, 10, -4 }, { 3961, 10, -3 }, { 57441, 10, -4 }, { -77182, 10, -4 }, { -67563, 10, -4 } }, y { { 47051, 10, -4 }, { -1384, 10, -3 }, { -9362, 10, -4 }, { 647, 10, -4 }, { -611, 10, -3 }, { 11906, 10, -4 }, { 9565, 10, -4 }, { 742, 10, -4 }, { -486, 10, -3 }, { 24437, 10, -4 }, { -3817, 10, -4 }, { 20554, 10, -4 }, { -3972, 10, -4 }, { -1055, 10, -4 }, { 35427, 10, -4 }, { -11329, 10, -4 }, { 33486, 10, -4 }, { -7912, 10, -4 }, { -5367, 10, -4 }, { -23923, 10, -4 }, { -22798, 10, -4 }, { -12385, 10, -4 }, { -3094, 10, -3 }, { -25171, 10, -4 }, { -976, 10, -4 }, { 1145, 10, -3 }, { -785, 10, -4 }, { 25982, 10, -4 }, { -4575, 10, -4 }, { 19023, 10, -4 }, { -13845, 10, -4 }, { 2984, 10, -4 }, { -4975, 10, -4 }, { 9778, 10, -4 }, { -2606, 10, -4 }, { 45446, 10, -4 }, { 4553, 10, -4 }, { -28618, 10, -4 }, { -2789, 10, -3 }, { -25394, 10, -4 }, { -26771, 10, -4 }, { -7896, 10, -4 }, { -40897, 10, -4 }, { -30636, 10, -4 }, { -5905, 10, -4 }, { 9789, 10, -4 } }, z { { 15887, 10, -4 }, { -22524, 10, -4 }, { 15876, 10, -4 }, { -16604, 10, -4 }, { -3661, 10, -4 }, { -8496, 10, -4 }, { 3625, 10, -4 }, { -3989, 10, -4 }, { -15364, 10, -4 }, { -13558, 10, -4 }, { 89, 10, -2 }, { 11258, 10, -4 }, { -26824, 10, -4 }, { 7185, 10, -4 }, { -5927, 10, -4 }, { 6215, 10, -4 }, { 6483, 10, -4 }, { 7956, 10, -4 }, { -1509, 10, -4 }, { 11572, 10, -4 }, { 9997, 10, -4 }, { -4017, 10, -4 }, { 9063, 10, -4 }, { 127, 10, -3 }, { 7186, 10, -4 }, { -5676, 10, -4 }, { 5521, 10, -4 }, { -23207, 10, -4 }, { -12538, 10, -4 }, { 20936, 10, -4 }, { -23861, 10, -4 }, { -27946, 10, -4 }, { -36351, 10, -4 }, { 605, 10, -3 }, { 16786, 10, -4 }, { -9776, 10, -4 }, { -5774, 10, -4 }, { 17661, 10, -4 }, { 1403, 10, -4 }, { 18962, 10, -4 }, { 11283, 10, -4 }, { -10083, 10, -4 }, { 13177, 10, -4 }, { -682, 10, -4 }, { 7867, 10, -4 }, { 584, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00010D2700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 935486, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "11582403 64 16837708544496138544", "11954058 11 18334579079241677455", "12553582 1 18268130016517674126", "12633257 1 16845279541020578459", "12778500 126 18334869277486441857", "12788726 201 18267870467644018886", "13103583 49 18340779130831598955", "13135754 10 17770227054883208544", "13464513 79 16732987543794235363", "13533116 47 18262241153073331819", "13583140 156 18336253614244313429", "13911852 28 18336821971119305767", "13965767 371 17988079023587756133", "14251740 57 17459483328462006811", "14251764 30 18262237716113382506", "14341114 176 18409454695980057755", "14713325 29 17766839425594119430", "14950920 106 18194711313664226131", "14955137 171 18343028774044291111", "15475509 35 18187655755627219675", "15842332 3 17486474169368784935", "17492 54 13984675723582636038", "17980427 26 17982723366446107820", "1813 80 18343025454150453622", "20600515 1 18050293569994688229", "20642791 268 17701796981839704984", "21330990 113 17273424867913954540", "21756936 100 17184192184828324445", "22849341 161 18273495667441221549", "22950370 63 18262521394487073515", "23559900 14 18040999592189995915", "23598288 3 17834662813069585406", "3117164 225 18341612655309085903", "3421961 26 18335420196745843625", "3737641 26 17896601674522540203", "58260988 114 17685213872644817770", "59444896 2 17833034547913381012", "621550 5 17968372355843151373", "6786 2 17468771027250383916", "6823239 73 16009320910968356801", "7097593 13 18270671099421054887", "8509985 295 16988843886877204451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49466, 10, -2 }, { 1056, 10, -2 }, { 451, 10, -2 }, { 189, 10, -2 }, { 1941, 10, -2 }, { 549, 10, -2 }, { 108, 10, -2 }, { -1091, 10, -2 }, { -432, 10, -2 }, { -499, 10, -2 }, { -211, 10, -2 }, { -1, 10, -2 }, { 9, 10, -2 }, { 37, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1034221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2817, 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, 19, 34, 2, 49, 14, 63, 58, 64, 65, 68, 47, 11, 52, 28, 18, 42, 62, 15, 25, 40, 35, 8, 24, 67, 72, 12, 57, 74, 9, 60, 4, 69, 38, 26, 54, 46, 43, 33, 50, 36, 16, 10, 5, 71, 31, 73, 61, 41, 13, 22, 21, 20, 7, 44, 56, 23, 45, 3, 48, 6, 17, 53, 27, 29, 66, 59, 55, 32, 37, 39, 30, 51, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.18", "10 -0.15", "11 0.4", "12 -0.15", "13 0.3", "14 0.41", "15 -0.15", "16 0.09", "17 0.18", "18 -0.28", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.3", "28 0.15", "29 0.36", "3 -0.57", "30 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.48", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.9", "6 0.12", "7 0.09", "8 0.33", "9 0.57" } }, { 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 { 8, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 16 19 20 22 23 24 rings", "6 6 7 10 12 15 17 rings" } } }, count { heavy-atom 25, 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 } }