PC-Compounds ::= { { id { id cid 11954062 }, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 5, 6, 12, 51, 22, 54, 22, 6, 7, 23, 9, 24, 8, 25, 26, 10, 27, 28, 11, 29, 15, 30, 31, 12, 32, 13, 33, 14, 34, 35, 16, 36, 37, 20, 40, 41, 17, 38, 39, 18, 42, 43, 19, 44, 45, 21, 46, 47, 48, 49, 50, 22, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 9, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 13, bottom 11, below 33, parity counterclockwise, type tetrahedral }, planar { left 9, ltop 6, lbottom 29, right 11, rtop 32, rbottom 12, parity opposite, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 46717, 10, -4 }, { 4353, 10, -3 }, { -76571, 10, -4 }, { -61603, 10, -4 }, { 37972, 10, -4 }, { 48089, 10, -4 }, { 23674, 10, -4 }, { 17518, 10, -4 }, { 43239, 10, -4 }, { 2887, 10, -4 }, { 39307, 10, -4 }, { 34421, 10, -4 }, { 20295, 10, -4 }, { 9496, 10, -4 }, { -3194, 10, -4 }, { -4571, 10, -4 }, { -15361, 10, -4 }, { -29389, 10, -4 }, { -40258, 10, -4 }, { -17838, 10, -4 }, { -54147, 10, -4 }, { -64211, 10, -4 }, { 39695, 10, -4 }, { 56951, 10, -4 }, { 22148, 10, -4 }, { 18159, 10, -4 }, { 23274, 10, -4 }, { 1831, 10, -3 }, { 42931, 10, -4 }, { -2846, 10, -4 }, { 2158, 10, -4 }, { 39687, 10, -4 }, { 3437, 10, -3 }, { 17511, 10, -4 }, { 20421, 10, -4 }, { 9593, 10, -4 }, { 11833, 10, -4 }, { -4646, 10, -4 }, { -7069, 10, -4 }, { 2353, 10, -4 }, { -2347, 10, -4 }, { -15386, 10, -4 }, { -12795, 10, -4 }, { -31795, 10, -4 }, { -29443, 10, -4 }, { -40438, 10, -4 }, { -37535, 10, -4 }, { -19019, 10, -4 }, { -21986, 10, -4 }, { -23721, 10, -4 }, { 52217, 10, -4 }, { -57332, 10, -4 }, { -53998, 10, -4 }, { -83053, 10, -4 } }, y { { -21669, 10, -4 }, { 37592, 10, -4 }, { 4945, 10, -4 }, { -8644, 10, -4 }, { -18014, 10, -4 }, { -8395, 10, -4 }, { -17076, 10, -4 }, { -3081, 10, -3 }, { 3468, 10, -4 }, { -29702, 10, -4 }, { 15014, 10, -4 }, { 26892, 10, -4 }, { 30872, 10, -4 }, { 2024, 10, -3 }, { -43475, 10, -4 }, { 24904, 10, -4 }, { 14278, 10, -4 }, { 18879, 10, -4 }, { 853, 10, -3 }, { -42432, 10, -4 }, { 12762, 10, -4 }, { 1841, 10, -4 }, { -22523, 10, -4 }, { -6537, 10, -4 }, { -1082, 10, -3 }, { -1231, 10, -3 }, { -3578, 10, -3 }, { -37154, 10, -4 }, { 2575, 10, -4 }, { -2459, 10, -3 }, { -23557, 10, -4 }, { 15986, 10, -4 }, { 249, 10, -2 }, { 4011, 10, -3 }, { 33581, 10, -4 }, { 17391, 10, -4 }, { 11225, 10, -4 }, { 27769, 10, -4 }, { 33913, 10, -4 }, { -48529, 10, -4 }, { -49704, 10, -4 }, { 11553, 10, -4 }, { 5193, 10, -4 }, { 28223, 10, -4 }, { 21137, 10, -4 }, { 6587, 10, -4 }, { -962, 10, -4 }, { -36514, 10, -4 }, { -52391, 10, -4 }, { -37713, 10, -4 }, { 34906, 10, -4 }, { 21775, 10, -4 }, { 14808, 10, -4 }, { -2199, 10, -4 } }, z { { 1152, 10, -4 }, { 3029, 10, -4 }, { -5801, 10, -4 }, { 4593, 10, -4 }, { -9602, 10, -4 }, { -4081, 10, -4 }, { -5838, 10, -4 }, { -2834, 10, -4 }, { 3192, 10, -4 }, { 1467, 10, -4 }, { -2415, 10, -4 }, { 5392, 10, -4 }, { 897, 10, -4 }, { 3357, 10, -4 }, { 4099, 10, -4 }, { -469, 10, -4 }, { 1923, 10, -4 }, { -2131, 10, -4 }, { 92, 10, -3 }, { 8057, 10, -4 }, { -3748, 10, -4 }, { -116, 10, -3 }, { -19277, 10, -4 }, { -10059, 10, -4 }, { 3023, 10, -4 }, { -14029, 10, -4 }, { 5075, 10, -4 }, { -11751, 10, -4 }, { 14025, 10, -4 }, { -6365, 10, -4 }, { 10522, 10, -4 }, { -13244, 10, -4 }, { 16171, 10, -4 }, { 6142, 10, -4 }, { -9749, 10, -4 }, { 13948, 10, -4 }, { -2408, 10, -4 }, { -11058, 10, -4 }, { 527, 10, -3 }, { 1209, 10, -3 }, { -4882, 10, -4 }, { 12549, 10, -4 }, { -3667, 10, -4 }, { 3088, 10, -4 }, { -12865, 10, -4 }, { 11721, 10, -4 }, { -3878, 10, -4 }, { 1719, 10, -3 }, { 9899, 10, -4 }, { 122, 10, -4 }, { 6487, 10, -4 }, { 1593, 10, -4 }, { -14507, 10, -4 }, { -4016, 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 "00B6678E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 115941, 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 { 40655, 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 { "10049733 57 18190197826837744475", "10316853 100 18410013234268998554", "10864689 126 18265902354536295655", "13402501 40 18408325471325604411", "13533116 47 18202563990448476641", "1361 2 18410011035425117329", "15110567 62 18338238154674119977", "152267 14 16969703291655007627", "15483637 11 18122343755409098223", "19427546 62 18195525024677328240", "20028762 73 18272931570594811134", "20645477 70 18408319978168558024", "21197605 99 18270401723367606935", "21304304 249 18337666418103984010", "338550 245 18335986483925640957", "3882209 13 16963758275734442795", "437795 96 18190472730266760627", "484989 97 18337122227797922530", "5047190 2 18201140136202436783", "5283384 97 18342730789561473965", "5309563 4 18196091045420894892", "6025842 7 18412265077681976388" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42927, 10, -2 }, { 1482, 10, -2 }, { 605, 10, -2 }, { 77, 10, -2 }, { 2701, 10, -2 }, { 472, 10, -2 }, { -2, 10, -2 }, { -418, 10, -2 }, { -184, 10, -2 }, { -402, 10, -2 }, { 121, 10, -2 }, { -11, 10, -2 }, { 2, 10, -1 }, { 157, 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 { 813303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2648, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 14, 75, 17, 19, 39, 31, 25, 81, 22, 64, 50, 10, 38, 35, 30, 73, 4, 27, 3, 23, 55, 63, 69, 51, 71, 6, 60, 53, 12, 47, 80, 77, 40, 49, 43, 8, 76, 54, 52, 59, 36, 78, 70, 56, 2, 85, 67, 79, 11, 46, 48, 83, 37, 34, 7, 5, 86, 33, 18, 24, 20, 62, 74, 72, 84, 58, 15, 57, 82, 13, 32, 28, 26, 16, 42, 61, 21, 44, 65, 29, 66, 68, 41, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.3", "11 -0.29", "12 0.42", "2 -0.68", "21 0.06", "22 0.66", "23 0.1", "24 0.1", "29 0.15", "3 -0.65", "32 0.15", "4 -0.57", "5 -0.05", "51 0.4", "54 0.5", "6 0.09", "7 0.09", "9 -0.19" } }, { 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 { 146, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 22 anion", "4 7 8 10 15 hydrophobe" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }