PC-Compounds ::= { { id { id cid 2931186 }, 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 }, element { o, o, o, o, o, o, o, o, n, c, c, c, c, 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 7, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35 }, aid2 { 14, 15, 26, 29, 22, 46, 23, 48, 24, 49, 25, 9, 9, 33, 11, 12, 13, 14, 16, 15, 17, 19, 20, 18, 21, 22, 36, 23, 37, 24, 38, 27, 39, 28, 40, 25, 41, 24, 25, 27, 28, 42, 43, 30, 44, 45, 31, 32, 33, 47, 34, 50, 35, 35, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -54055, 10, -4 }, { 3014, 10, -3 }, { -25001, 10, -4 }, { -29973, 10, -4 }, { -52723, 10, -4 }, { -57227, 10, -4 }, { 94033, 10, -4 }, { 76753, 10, -4 }, { 81856, 10, -4 }, { -25571, 10, -4 }, { -32423, 10, -4 }, { -33333, 10, -4 }, { -10983, 10, -4 }, { -4633, 10, -3 }, { -47968, 10, -4 }, { -25388, 10, -4 }, { -27616, 10, -4 }, { -53139, 10, -4 }, { -4962, 10, -4 }, { -3404, 10, -4 }, { -55768, 10, -4 }, { -32142, 10, -4 }, { -35215, 10, -4 }, { -46021, 10, -4 }, { -49991, 10, -4 }, { 16613, 10, -4 }, { 8902, 10, -4 }, { 1046, 10, -3 }, { 37417, 10, -4 }, { 52015, 10, -4 }, { 60035, 10, -4 }, { 57386, 10, -4 }, { 73602, 10, -4 }, { 70954, 10, -4 }, { 79062, 10, -4 }, { -14535, 10, -4 }, { -16873, 10, -4 }, { -63988, 10, -4 }, { -10846, 10, -4 }, { -8077, 10, -4 }, { -66566, 10, -4 }, { 1364, 10, -3 }, { 15802, 10, -4 }, { 36048, 10, -4 }, { 34175, 10, -4 }, { -15529, 10, -4 }, { 55539, 10, -4 }, { -37403, 10, -4 }, { -46211, 10, -4 }, { 51163, 10, -4 }, { 752, 10, -2 }, { 89585, 10, -4 } }, y { { -2471, 10, -4 }, { 4894, 10, -4 }, { -4924, 10, -3 }, { 48413, 10, -4 }, { -49751, 10, -4 }, { 44416, 10, -4 }, { -1236, 10, -3 }, { -25351, 10, -4 }, { -13954, 10, -4 }, { -89, 10, -4 }, { -1326, 10, -3 }, { 11088, 10, -4 }, { 1215, 10, -4 }, { -13761, 10, -4 }, { 9984, 10, -4 }, { -25414, 10, -4 }, { 24625, 10, -4 }, { -25963, 10, -4 }, { 1701, 10, -4 }, { 1943, 10, -4 }, { 20878, 10, -4 }, { -3764, 10, -3 }, { 35681, 10, -4 }, { -37913, 10, -4 }, { 34519, 10, -4 }, { 3675, 10, -4 }, { 2936, 10, -4 }, { 3179, 10, -4 }, { 5595, 10, -4 }, { 7225, 10, -4 }, { -4032, 10, -4 }, { 19983, 10, -4 }, { -251, 10, -3 }, { 21503, 10, -4 }, { 10257, 10, -4 }, { -25496, 10, -4 }, { 25967, 10, -4 }, { -26121, 10, -4 }, { 1128, 10, -4 }, { 1554, 10, -4 }, { 20088, 10, -4 }, { 3319, 10, -4 }, { 3671, 10, -4 }, { -3583, 10, -4 }, { 14212, 10, -4 }, { -47131, 10, -4 }, { -13877, 10, -4 }, { 54679, 10, -4 }, { -56973, 10, -4 }, { 28815, 10, -4 }, { 31446, 10, -4 }, { 11827, 10, -4 } }, z { { 1167, 10, -4 }, { -4374, 10, -4 }, { -252, 10, -4 }, { -936, 10, -4 }, { 1562, 10, -4 }, { 882, 10, -4 }, { -3718, 10, -4 }, { 99, 10, -4 }, { -1134, 10, -4 }, { -717, 10, -4 }, { -138, 10, -4 }, { -327, 10, -4 }, { -1677, 10, -4 }, { 776, 10, -4 }, { 637, 10, -4 }, { -475, 10, -4 }, { -839, 10, -4 }, { 1345, 10, -4 }, { -14177, 10, -4 }, { 9931, 10, -4 }, { 1029, 10, -4 }, { 89, 10, -4 }, { -461, 10, -4 }, { 1, 10, -1 }, { 51, 10, -3 }, { -3485, 10, -4 }, { -15085, 10, -4 }, { 9023, 10, -4 }, { 7879, 10, -4 }, { 482, 10, -3 }, { 3304, 10, -4 }, { 3515, 10, -4 }, { 446, 10, -4 }, { 657, 10, -4 }, { -877, 10, -4 }, { -1182, 10, -4 }, { -155, 10, -3 }, { 2057, 10, -4 }, { -23298, 10, -4 }, { 1974, 10, -3 }, { 1741, 10, -4 }, { -24855, 10, -4 }, { 18447, 10, -4 }, { 13751, 10, -4 }, { 13868, 10, -4 }, { -892, 10, -4 }, { 4349, 10, -4 }, { -519, 10, -4 }, { 1209, 10, -4 }, { 466, 10, -3 }, { -38, 10, -3 }, { -3104, 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 "002CB9F200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1226467, 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 { 71191, 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 { "10050765 1 18410573947046092794", "100830 39 18411136922484338352", "10319926 262 18342444968014381032", "10411042 1 18050286170667908683", "10580692 12 18410575046767989648", "10595046 47 18262518221176031216", "11103572 155 18337389341021472646", "11524674 6 17060341867830008438", "117089 54 17538008352088473163", "12013929 94 18192998334646141078", "12082328 90 18412542137558140940", "12107183 9 18046898282566965514", "12144600 37 18412829097397895006", "12741549 16 17203333360192178107", "12758862 11 18272926141908980817", "12788726 201 18117576230415486823", "13782708 43 17845087544589438722", "13885169 127 18410855456566528016", "13911987 19 16558746785173922109", "14844126 61 18335704996628673795", "14856354 85 18339646762245105199", "14933364 13 18411418410894518632", "15152005 290 18266457604078026741", "15230672 131 18338513020261320954", "15328829 1 17676204688819110837", "15347591 1 18411982490719640416", "15352257 5 18410856590665371070", "15439362 3 18050848815271892015", "15876981 60 18334859471791769117", "15890870 6 18267300933770574585", "16087824 20 18410008854947846047", "19611394 137 18343022232761873512", "20505436 4 17895752868936321505", "21130935 74 18410008850183471490", "21133410 127 17394730575487930165", "21639891 77 18130789001200522409", "21792961 116 17775289348689772480", "21814621 53 18131342021663945312", "23516275 137 17972333810925051178", "23559900 14 18268421515557410401", "24771293 8 17822854312340078132", "3504750 166 18335417980252594790", "394071 54 16081658876641261252", "397830 11 18057877138525875672", "4073 2 18408044022625132298", "4098825 35 18410292485286210336", "4144715 1 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label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1502328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3505, 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, 38, 13, 44, 54, 6, 27, 3, 51, 11, 49, 40, 50, 21, 17, 46, 16, 25, 4, 37, 28, 42, 35, 22, 45, 8, 52, 43, 19, 14, 2, 48, 10, 41, 47, 33, 24, 29, 26, 18, 32, 31, 23, 7, 5, 30, 36, 15, 39, 12, 53, 34, 9, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.16", "10 -0.06", "11 0.03", "13 0.03", "14 0.08", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.14", "22 0.08", "23 0.09", "24 0.08", "25 0.54", "26 0.08", "27 -0.15", "28 -0.15", "29 0.42", "3 -0.53", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.13", "34 -0.15", "35 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "46 0.45", "47 0.15", "48 0.45", "49 0.45", "5 -0.53", "50 0.15", "51 0.15", "52 0.15", "6 -0.57", "7 -0.52", "8 -0.52", "9 0.91" } }, { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 anion", "1 8 acceptor", "6 1 10 11 12 14 15 rings", "6 11 14 16 18 22 24 rings", "6 12 15 17 21 23 25 rings", "6 13 19 20 26 27 28 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, 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 28 } } }