PC-Compounds ::= { { id { id cid 52898622 }, 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 }, element { s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28 }, aid2 { 12, 13, 15, 4, 12, 13, 13, 15, 36, 17, 19, 27, 28, 9, 10, 12, 29, 11, 30, 31, 11, 32, 33, 34, 35, 15, 16, 18, 17, 20, 22, 19, 37, 21, 23, 38, 25, 26, 24, 39, 24, 40, 41, 27, 42, 28, 43, 44, 45 }, order { single, single, double, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 34687, 10, -4 }, { 6667, 10, -4 }, { 47376, 10, -4 }, { 34209, 10, -4 }, { 1263, 10, -3 }, { -36749, 10, -4 }, { -5112, 10, -3 }, { 62617, 10, -4 }, { 74618, 10, -4 }, { 6881, 10, -3 }, { 82446, 10, -4 }, { 48996, 10, -4 }, { 26542, 10, -4 }, { -10216, 10, -4 }, { 3706, 10, -4 }, { -17167, 10, -4 }, { -30601, 10, -4 }, { -16525, 10, -4 }, { -29687, 10, -4 }, { -11064, 10, -4 }, { -36983, 10, -4 }, { -37501, 10, -4 }, { -18201, 10, -4 }, { -31435, 10, -4 }, { -32523, 10, -4 }, { -48502, 10, -4 }, { -39882, 10, -4 }, { -55149, 10, -4 }, { 62598, 10, -4 }, { 73369, 10, -4 }, { 78607, 10, -4 }, { 6795, 10, -3 }, { 65675, 10, -4 }, { 87759, 10, -4 }, { 89285, 10, -4 }, { 8996, 10, -4 }, { -11323, 10, -4 }, { -702, 10, -4 }, { -47879, 10, -4 }, { -13447, 10, -4 }, { -37076, 10, -4 }, { -23614, 10, -4 }, { -52299, 10, -4 }, { -36834, 10, -4 }, { -64179, 10, -4 } }, y { { -10792, 10, -4 }, { 15966, 10, -4 }, { 774, 10, -4 }, { 4831, 10, -4 }, { 1275, 10, -4 }, { 6615, 10, -4 }, { -40732, 10, -4 }, { -1341, 10, -3 }, { -7221, 10, -4 }, { -7844, 10, -4 }, { -8318, 10, -4 }, { -7388, 10, -4 }, { -475, 10, -4 }, { 8675, 10, -4 }, { 9092, 10, -4 }, { 201, 10, -2 }, { 18594, 10, -4 }, { -3681, 10, -4 }, { -4164, 10, -4 }, { 32755, 10, -4 }, { -1662, 10, -3 }, { 29947, 10, -4 }, { 4394, 10, -3 }, { 4253, 10, -3 }, { -27212, 10, -4 }, { -1807, 10, -3 }, { -3895, 10, -3 }, { -30217, 10, -4 }, { -24383, 10, -4 }, { 3149, 10, -4 }, { -13131, 10, -4 }, { -14259, 10, -4 }, { 2317, 10, -4 }, { -17827, 10, -4 }, { -84, 10, -4 }, { -3927, 10, -4 }, { -12619, 10, -4 }, { 34237, 10, -4 }, { 29108, 10, -4 }, { 53698, 10, -4 }, { 51202, 10, -4 }, { -26492, 10, -4 }, { -10063, 10, -4 }, { -47505, 10, -4 }, { -3186, 10, -3 } }, z { { 8013, 10, -4 }, { -18289, 10, -4 }, { -11008, 10, -4 }, { -12294, 10, -4 }, { -991, 10, -4 }, { 408, 10, -3 }, { 504, 10, -4 }, { 2873, 10, -4 }, { -4595, 10, -4 }, { 15862, 10, -4 }, { 8657, 10, -4 }, { -813, 10, -4 }, { -3009, 10, -4 }, { -4044, 10, -4 }, { -8417, 10, -4 }, { 146, 10, -4 }, { 418, 10, -3 }, { -4157, 10, -4 }, { -35, 10, -4 }, { 378, 10, -4 }, { 151, 10, -4 }, { 8342, 10, -4 }, { 4586, 10, -4 }, { 8572, 10, -4 }, { 7978, 10, -4 }, { -75, 10, -2 }, { 7806, 10, -4 }, { -6978, 10, -4 }, { 2465, 10, -4 }, { -7935, 10, -4 }, { -12885, 10, -4 }, { 24674, 10, -4 }, { 18553, 10, -4 }, { 9877, 10, -4 }, { 10853, 10, -4 }, { 6961, 10, -4 }, { -7482, 10, -4 }, { -2529, 10, -4 }, { 11515, 10, -4 }, { 4783, 10, -4 }, { 11878, 10, -4 }, { 14136, 10, -4 }, { -13767, 10, -4 }, { 13745, 10, -4 }, { -12764, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03272B3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 861219, 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 { "10100884 174 18261385724311205898", "10290309 65 17760932844254945516", "10319926 262 18271233946817650288", "10411042 1 18268147737921762015", "10595046 47 18408045113699578868", "10816530 145 18058737887868006424", "1100329 8 18411708712366580913", "11135609 149 17765974479721938599", "11315181 36 18334012774913211476", "11545043 162 18131064922953012106", "12082328 90 18341611487515643214", "12616971 3 17458922439844610228", "12760667 363 18336264639077897335", "12788726 201 18265349450031097799", "12988421 55 17835807391695247001", "13140716 1 18199765798581792089", "13540713 5 18189074108088771580", "13631057 29 18408599271280289682", "13782708 43 17989210352406971438", "14068700 675 18335419118434713215", "14659021 117 18408319986488642771", "14844126 61 18336273366540653041", "14849402 71 18187655713474521612", "14856354 85 18341050718862282788", "14866123 147 18411427207213900787", "15042514 8 18412272722844322357", "15131766 46 15795438428402179485", "15250474 111 18260832575161020426", "15326921 28 17758665660391256012", "15348495 7 18271519807140534400", "15876981 60 18408047311826562253", "16087824 20 18339924806862192469", "16992752 21 18339089288802052790", "17686467 74 18337383946742534888", "17780758 139 18408040689060473972", "20028762 73 18260827116722350218", "21136928 126 16539881721348541294", "21315759 148 18202282473349878246", "21639891 77 18131631179620373409", "21796203 349 17832458601425572787", "22956985 138 18051408766927418265", "2303208 19 17560809797503342142", "23081809 10 17822301159016245124", "23522609 53 17824853099798580044", "23559900 14 18122055675305033547", "249057 25 17967821552985619028", "25147074 1 18041295309146788100", "255183 313 18197519341612582025", "3004659 81 17749662004067179210", "3418910 222 18338800126336055264", "3504750 166 18116706310659614982", "3663271 9 18336260151485244418", "397830 11 18131061667763427736", "4073 2 18340489950973936478", "4144715 1 18128825149396343832", "4409770 3 18335700499977548549", "4616759 239 18058437726199785984", "463206 1 18120096345184254587", "5028188 123 18337400341038782198", "5104073 3 18272094936967352432", "5364581 5 18272080630895825072", "5372103 7 10983745370068508035", "563151 74 15481848791956202039", "57035037 87 15410900631395218987", "5924683 9 18410293592517107040", "5969126 39 18201428199510668925", "6691757 9 18269560447012564753", "6698420 124 17556593040776215225", "77188 2 18196090160947996541", "7970288 3 18266740362548416991", "9896288 288 18342458089071235710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5493, 10, -1 }, { 1786, 10, -2 }, { 527, 10, -2 }, { 113, 10, -2 }, { 4226, 10, -2 }, { 188, 10, -2 }, { -7, 10, -2 }, { -1426, 10, -2 }, { 317, 10, -2 }, { -1368, 10, -2 }, { 141, 10, -2 }, { 78, 10, -2 }, { 7, 10, -2 }, { -149, 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 { 1209076, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2988, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 26, 8, 20, 10, 24, 4, 27, 7, 23, 22, 21, 5, 14, 6, 16, 13, 12, 17, 28, 9, 2, 19, 15, 11, 3, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "12 0.22", "13 0.44", "14 0.09", "15 0.54", "17 0.31", "18 -0.15", "19 0.31", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.16", "28 0.16", "3 -0.34", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.49", "6 -0.62", "7 -0.62", "8 0.16" } }, { 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 { 58, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 11 rings", "5 1 3 4 12 13 rings", "6 16 17 20 22 23 24 rings", "6 6 14 16 17 18 19 rings", "6 7 21 25 26 27 28 rings" } } }, count { heavy-atom 28, 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 3 } } }