PC-Compounds ::= { { id { id cid 5141860 }, 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 { f, f, f, o, n, n, n, c, c, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28 }, aid2 { 29, 29, 29, 11, 42, 8, 15, 31, 12, 23, 36, 26, 27, 9, 10, 30, 11, 13, 17, 18, 12, 14, 16, 32, 16, 19, 20, 21, 33, 26, 34, 27, 35, 24, 37, 22, 38, 25, 39, 28, 29, 24, 40, 41, 28, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 10, below 30, parity any, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -54202, 10, -4 }, { -3448, 10, -3 }, { -39261, 10, -4 }, { 11737, 10, -4 }, { -4828, 10, -4 }, { 21207, 10, -4 }, { 36155, 10, -4 }, { 5139, 10, -4 }, { 10283, 10, -4 }, { 16194, 10, -4 }, { 13374, 10, -4 }, { 18182, 10, -4 }, { 11975, 10, -4 }, { 19937, 10, -4 }, { -17808, 10, -4 }, { 16774, 10, -4 }, { 17221, 10, -4 }, { 24738, 10, -4 }, { 2478, 10, -3 }, { -22796, 10, -4 }, { -27221, 10, -4 }, { -36151, 10, -4 }, { 25844, 10, -4 }, { 27754, 10, -4 }, { -40576, 10, -4 }, { 27408, 10, -4 }, { 34588, 10, -4 }, { -4504, 10, -3 }, { -40927, 10, -4 }, { 215, 10, -4 }, { -1767, 10, -4 }, { 9654, 10, -4 }, { 18019, 10, -4 }, { 10537, 10, -4 }, { 24038, 10, -4 }, { 20184, 10, -4 }, { 26263, 10, -4 }, { -16329, 10, -4 }, { -23955, 10, -4 }, { 27937, 10, -4 }, { 31517, 10, -4 }, { 9704, 10, -4 }, { -47496, 10, -4 }, { 28842, 10, -4 }, { 41684, 10, -4 }, { -55478, 10, -4 } }, y { { -12446, 10, -4 }, { -2147, 10, -3 }, { -5797, 10, -4 }, { -6767, 10, -4 }, { 18716, 10, -4 }, { -31533, 10, -4 }, { 42221, 10, -4 }, { 13316, 10, -4 }, { -147, 10, -4 }, { 23616, 10, -4 }, { -9676, 10, -4 }, { -22233, 10, -4 }, { -311, 10, -3 }, { -25347, 10, -4 }, { 14798, 10, -4 }, { -15628, 10, -4 }, { 29643, 10, -4 }, { 2651, 10, -3 }, { -38051, 10, -4 }, { 4923, 10, -4 }, { 2033, 10, -3 }, { 898, 10, -4 }, { -43704, 10, -4 }, { -47293, 10, -4 }, { 16306, 10, -4 }, { 3891, 10, -3 }, { 35917, 10, -4 }, { 659, 10, -3 }, { -9493, 10, -4 }, { 12408, 10, -4 }, { 25299, 10, -4 }, { 4114, 10, -4 }, { -17727, 10, -4 }, { 27448, 10, -4 }, { 22029, 10, -4 }, { -29402, 10, -4 }, { -40815, 10, -4 }, { 106, 10, -4 }, { 27928, 10, -4 }, { -50253, 10, -4 }, { -5714, 10, -3 }, { -14832, 10, -4 }, { 20737, 10, -4 }, { 44083, 10, -4 }, { 38751, 10, -4 }, { 3586, 10, -4 } }, z { { 8505, 10, -4 }, { 8541, 10, -4 }, { 22837, 10, -4 }, { 19801, 10, -4 }, { -8397, 10, -4 }, { 11993, 10, -4 }, { 709, 10, -3 }, { 788, 10, -4 }, { -312, 10, -3 }, { 3035, 10, -4 }, { 6577, 10, -4 }, { 2738, 10, -4 }, { -16641, 10, -4 }, { -10927, 10, -4 }, { -8553, 10, -4 }, { -20549, 10, -4 }, { 15323, 10, -4 }, { -7309, 10, -4 }, { -14332, 10, -4 }, { 398, 10, -4 }, { -17679, 10, -4 }, { 235, 10, -4 }, { 8863, 10, -4 }, { -4377, 10, -4 }, { -17841, 10, -4 }, { 16851, 10, -4 }, { -4768, 10, -4 }, { -8885, 10, -4 }, { 9802, 10, -4 }, { 10552, 10, -4 }, { -15481, 10, -4 }, { -24418, 10, -4 }, { -31149, 10, -4 }, { 23562, 10, -4 }, { -17132, 10, -4 }, { 21899, 10, -4 }, { -24745, 10, -4 }, { 7677, 10, -4 }, { -24759, 10, -4 }, { 17212, 10, -4 }, { -6936, 10, -4 }, { 24793, 10, -4 }, { -24942, 10, -4 }, { 26281, 10, -4 }, { -12473, 10, -4 }, { -9166, 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 "004E756400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 935105, 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 { 50781, 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 { "10074138 170 17403153289959169168", "10764073 3 17461124765729494392", "10815517 723 17188137228089760815", "11421498 54 17345492512033262025", "11488393 25 18408891719929713408", "11578080 2 17895474722200835453", "11991303 11 17831870414502536124", "12160290 23 17121395742918050044", "12363563 72 17911228426024246727", "12549972 3 18115032901080582769", "12553582 1 17834121840189634535", "12788726 201 17112120842430250435", "13533116 47 18413109447172477169", "13540713 4 18113614565693470165", "13681431 1 18198334057705196740", "14363568 33 18339660969928822227", "14863182 85 17973461067782192485", "14866123 147 17834944644892416352", "14955137 171 18341316822288165152", "20028762 73 17691975173391751223", "20600515 1 17685755948893214568", "20775438 99 18119780687053212423", "21120745 212 17694799423868765380", "21133410 32 16447899498728908514", "21304303 282 10957450986917206592", "21796203 349 18125469456265762603", "22182313 1 18040434408906464685", "22956985 138 18260822700952144554", "23559900 14 18113334181163731941", "238918 7 17834976525775719730", "24893989 43 14429178841766580377", "255183 313 17833536169928276720", "3383291 50 18342745161297304612", "4461854 278 17471037120758084819", "469060 322 17686319264187596237", "59755656 520 17912086358816954384", "613672 6 17980189786713027255", "621550 34 18337393863410480093", "6442390 28 18051416463376618908", "6669772 16 18270403927292290164", "6679774 75 18189312702902744474", "6691757 9 17766533014243744856", "6786 2 18053390074206167466", "81228 2 17119728384974109860", "9709674 26 18262507097120836781" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55417, 10, -2 }, { 806, 10, -2 }, { 651, 10, -2 }, { 191, 10, -2 }, { 1105, 10, -2 }, { 324, 10, -2 }, { -9, 10, -2 }, { -546, 10, -2 }, { -1, 10, -2 }, { -1047, 10, -2 }, { -166, 10, -2 }, { 43, 10, -2 }, { -16, 10, -2 }, { 246, 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 { 1234314, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2945, 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, 79, 71, 106, 80, 96, 37, 54, 45, 95, 35, 55, 60, 90, 19, 101, 107, 66, 84, 88, 25, 97, 89, 75, 49, 81, 72, 27, 77, 33, 67, 99, 86, 28, 110, 111, 83, 100, 102, 18, 98, 103, 93, 21, 109, 57, 15, 78, 22, 50, 64, 31, 61, 108, 63, 52, 104, 51, 85, 20, 105, 62, 94, 65, 59, 39, 17, 70, 23, 8, 82, 91, 53, 73, 13, 58, 74, 10, 92, 76, 24, 68, 36, 38, 9, 48, 56, 43, 41, 44, 29, 4, 42, 69, 87, 32, 16, 6, 46, 30, 3, 12, 40, 47, 7, 34, 26, 2, 5, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.34", "10 -0.14", "11 0.08", "12 0.36", "13 -0.15", "15 0.1", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.21", "24 -0.15", "25 -0.15", "26 0.16", "27 0.16", "28 -0.15", "29 1.16", "3 -0.34", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.46", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.45", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.87", "6 -0.18", "7 -0.62", "8 0.66", "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 { 5, 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 { "10", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "6 15 20 21 22 25 28 rings", "6 6 12 14 19 23 24 rings", "6 7 10 17 18 26 27 rings", "6 9 11 12 13 14 16 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }