PC-Compounds ::= { { id { id cid 54721015 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 41, 9, 6, 9, 11, 5, 9, 10, 8, 24, 25, 7, 13, 10, 15, 12, 26, 27, 14, 28, 29, 18, 30, 31, 16, 32, 19, 20, 17, 33, 17, 34, 35, 36, 37, 38, 21, 39, 22, 40, 23, 42, 23, 43, 44 }, order { single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 25214, 10, -4 }, { 11631, 10, -4 }, { -266, 10, -3 }, { 19076, 10, -4 }, { 31387, 10, -4 }, { -5102, 10, -4 }, { 4527, 10, -4 }, { 40957, 10, -4 }, { 9117, 10, -4 }, { 16725, 10, -4 }, { -12732, 10, -4 }, { 53247, 10, -4 }, { -16874, 10, -4 }, { -24369, 10, -4 }, { 2264, 10, -4 }, { -19023, 10, -4 }, { -9424, 10, -4 }, { 62748, 10, -4 }, { -37229, 10, -4 }, { -22319, 10, -4 }, { -48041, 10, -4 }, { -33129, 10, -4 }, { -4599, 10, -3 }, { 28438, 10, -4 }, { 36614, 10, -4 }, { 4415, 10, -3 }, { 36038, 10, -4 }, { -15721, 10, -4 }, { -833, 10, -3 }, { 50145, 10, -4 }, { 58559, 10, -4 }, { -24503, 10, -4 }, { 956, 10, -3 }, { -28103, 10, -4 }, { -10988, 10, -4 }, { 57841, 10, -4 }, { 71471, 10, -4 }, { 66284, 10, -4 }, { -3909, 10, -3 }, { -12399, 10, -4 }, { 33419, 10, -4 }, { -58064, 10, -4 }, { -31537, 10, -4 }, { -54409, 10, -4 } }, y { { 21379, 10, -4 }, { -19827, 10, -4 }, { -1647, 10, -4 }, { 225, 10, -4 }, { -7368, 10, -4 }, { 12247, 10, -4 }, { 19858, 10, -4 }, { -9366, 10, -4 }, { -7968, 10, -4 }, { 13183, 10, -4 }, { -9456, 10, -4 }, { -17339, 10, -4 }, { 18527, 10, -4 }, { -13036, 10, -4 }, { 33634, 10, -4 }, { 32145, 10, -4 }, { 39712, 10, -4 }, { -19758, 10, -4 }, { -8842, 10, -4 }, { -20557, 10, -4 }, { -1217, 10, -3 }, { -23886, 10, -4 }, { -19692, 10, -4 }, { -1709, 10, -3 }, { -238, 10, -3 }, { 385, 10, -4 }, { -14619, 10, -4 }, { -4164, 10, -4 }, { -18836, 10, -4 }, { -27005, 10, -4 }, { -11956, 10, -4 }, { 13419, 10, -4 }, { 39872, 10, -4 }, { 36843, 10, -4 }, { 50345, 10, -4 }, { -25443, 10, -4 }, { -25452, 10, -4 }, { -10291, 10, -4 }, { -3203, 10, -4 }, { -23988, 10, -4 }, { 16641, 10, -4 }, { -8958, 10, -4 }, { -29761, 10, -4 }, { -223, 10, -2 } }, z { { -14492, 10, -4 }, { 5086, 10, -4 }, { 6845, 10, -4 }, { -4789, 10, -4 }, { -9017, 10, -4 }, { 4395, 10, -4 }, { -2482, 10, -4 }, { 2664, 10, -4 }, { 2826, 10, -4 }, { -7342, 10, -4 }, { 14015, 10, -4 }, { -1712, 10, -4 }, { 8899, 10, -4 }, { 523, 10, -3 }, { -4304, 10, -4 }, { 6817, 10, -4 }, { 276, 10, -4 }, { 991, 10, -3 }, { 8634, 10, -4 }, { -6336, 10, -4 }, { 472, 10, -4 }, { -14498, 10, -4 }, { -11094, 10, -4 }, { -13186, 10, -4 }, { -17245, 10, -4 }, { 6561, 10, -4 }, { 10932, 10, -4 }, { 23142, 10, -4 }, { 17632, 10, -4 }, { -5853, 10, -4 }, { -9648, 10, -4 }, { 14591, 10, -4 }, { -9422, 10, -4 }, { 1048, 10, -3 }, { -1285, 10, -4 }, { 17875, 10, -4 }, { 6553, 10, -4 }, { 14119, 10, -4 }, { 17731, 10, -4 }, { -9122, 10, -4 }, { -16533, 10, -4 }, { 3153, 10, -4 }, { -23493, 10, -4 }, { -1744, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342F9F700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 592845, 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 { 30469, 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 { "10411042 1 18409732880241900499", "1100329 8 18336554811152489937", "11101153 10 18409451419226258004", "11265709 11 18410575097738047282", "11578080 2 17775277283778706761", "116883 192 18342469118462381941", "12553582 1 18268451172317157975", "12730499 353 17614847744444855243", "12788726 201 18338251396364157894", "13004483 165 18341323466080176478", "13083527 12 18343015640551076140", "13134695 92 18265898140808965653", "13140716 1 18263662717916992384", "13540713 5 18262821596064773708", "13583140 156 14259694291032348620", "13757389 114 17832443999006115580", "13899415 180 18340473564866392735", "14508225 48 18408880737450833484", "14844126 61 18338514115034233386", "14910302 57 17701836405307650478", "15042514 8 18265902349998319072", "15131766 46 15506652738943746142", "16087824 20 18194119617553337269", "16993089 31 16343435995186915342", "17349148 13 18040718039561411346", "17539 30 18339635633979722069", "1813 80 18272099317527954638", "192875 21 18333736831680278658", "20626108 58 17915450804041384759", "21236236 1 18337673001961742610", "2132832 1 18259706692623815124", "22112679 90 18339942457700355049", "221357 26 18335694005891596967", "23402539 116 18412260614519391499", "23419403 2 17685728718748089676", "23536364 44 18189039933149385735", "23557571 272 18058740104698136934", "23559900 14 18115028631866947906", "23622692 118 18410577271460978244", "238 59 17261592293301278687", "23929065 36 18194660619648337536", "25147074 1 18262819405636474132", "3009799 131 17968366918921255030", "463206 1 18336263552003174770", "5080951 261 18048006633628092742", "58779409 54 18265046942557366508", "5924683 9 18339074870681508666", "59444896 2 14567268319549356660", "5969126 39 18412255117641429486", "7164475 11 18411706461075230510", "7471813 234 18410571820793895822", "81228 2 18340221703831482993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45661, 10, -2 }, { 947, 10, -2 }, { 429, 10, -2 }, { 12, 10, -1 }, { 979, 10, -2 }, { 46, 10, -1 }, { -8, 10, -2 }, { -1098, 10, -2 }, { 19, 10, -2 }, { -181, 10, -2 }, { -5, 10, -1 }, { -25, 10, -2 }, { -26, 10, -2 }, { -189, 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 { 981552, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2502, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 18, 19, 5, 2, 20, 4, 11, 17, 6, 12, 21, 14, 10, 15, 7, 8, 13, 3, 9, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.53", "10 0.05", "11 0.44", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.48", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.12", "40 0.15", "41 0.45", "42 0.15", "43 0.15", "44 0.15", "5 0.14", "6 0.12", "7 0.03", "9 0.62" } }, { 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 { 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 { "6", "1 1 donor", "1 18 hydrophobe", "1 2 acceptor", "6 14 19 20 21 22 23 rings", "6 3 4 6 7 9 10 rings", "6 6 7 13 15 16 17 rings" } } }, count { heavy-atom 23, 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 } } }