PC-Compounds ::= { { id { id cid 5732 }, 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, n, n, n, 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, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 5, 7, 10, 6, 7, 13, 21, 22, 6, 8, 9, 12, 13, 24, 25, 15, 16, 11, 26, 14, 17, 14, 27, 28, 19, 29, 20, 30, 31, 32, 33, 19, 20, 23, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 { { -3553, 10, -4 }, { -18657, 10, -4 }, { -4996, 10, -4 }, { 1982, 10, -4 }, { -587, 10, -3 }, { 2307, 10, -4 }, { -17599, 10, -4 }, { -2761, 10, -4 }, { 16614, 10, -4 }, { -30792, 10, -4 }, { -42303, 10, -4 }, { -29766, 10, -4 }, { -1508, 10, -4 }, { -41557, 10, -4 }, { 23652, 10, -4 }, { 23619, 10, -4 }, { -55857, 10, -4 }, { 44554, 10, -4 }, { 37598, 10, -4 }, { 37564, 10, -4 }, { 3496, 10, -4 }, { 4369, 10, -4 }, { 59463, 10, -4 }, { -10368, 10, -4 }, { 6805, 10, -4 }, { -30627, 10, -4 }, { -29399, 10, -4 }, { -50855, 10, -4 }, { 18385, 10, -4 }, { 18325, 10, -4 }, { -61529, 10, -4 }, { -55246, 10, -4 }, { -6148, 10, -3 }, { 4293, 10, -3 }, { 4287, 10, -3 }, { 13695, 10, -4 }, { -3656, 10, -4 }, { 1631, 10, -4 }, { 2796, 10, -4 }, { -2361, 10, -4 }, { 14717, 10, -4 }, { 63543, 10, -4 }, { 63518, 10, -4 }, { 62988, 10, -4 } }, y { { -19444, 10, -4 }, { 5312, 10, -4 }, { 22015, 10, -4 }, { -36172, 10, -4 }, { 65, 10, -3 }, { 11077, 10, -4 }, { 18388, 10, -4 }, { -12962, 10, -4 }, { 10782, 10, -4 }, { -1132, 10, -4 }, { 5443, 10, -4 }, { 25357, 10, -4 }, { -23047, 10, -4 }, { 19207, 10, -4 }, { 6615, 10, -4 }, { 1466, 10, -3 }, { -511, 10, -4 }, { 10202, 10, -4 }, { 6324, 10, -4 }, { 14371, 10, -4 }, { -46739, 10, -4 }, { -40288, 10, -4 }, { 9893, 10, -4 }, { -1646, 10, -3 }, { -12717, 10, -4 }, { -11357, 10, -4 }, { 35571, 10, -4 }, { 24477, 10, -4 }, { 3554, 10, -4 }, { 17932, 10, -4 }, { 5289, 10, -4 }, { -10819, 10, -4 }, { -65, 10, -3 }, { 3039, 10, -4 }, { 174, 10, -2 }, { -50654, 10, -4 }, { -54719, 10, -4 }, { -4292, 10, -3 }, { -32481, 10, -4 }, { -48599, 10, -4 }, { -4376, 10, -3 }, { 11768, 10, -4 }, { 17625, 10, -4 }, { 123, 10, -4 } }, z { { -14582, 10, -4 }, { 2029, 10, -4 }, { -3847, 10, -4 }, { 469, 10, -4 }, { 3721, 10, -4 }, { 5, 10, -3 }, { -2599, 10, -4 }, { 8546, 10, -4 }, { 175, 10, -4 }, { 4274, 10, -4 }, { 191, 10, -3 }, { -5105, 10, -4 }, { -2956, 10, -4 }, { -2964, 10, -4 }, { -11154, 10, -4 }, { 11627, 10, -4 }, { 398, 10, -3 }, { 42, 10, -3 }, { -11032, 10, -4 }, { 11748, 10, -4 }, { -9509, 10, -4 }, { 14251, 10, -4 }, { 551, 10, -4 }, { 15595, 10, -4 }, { 13901, 10, -4 }, { 7839, 10, -4 }, { -8723, 10, -4 }, { -4859, 10, -4 }, { -20165, 10, -4 }, { 20546, 10, -4 }, { 11337, 10, -4 }, { 7636, 10, -4 }, { -5416, 10, -4 }, { -19914, 10, -4 }, { 20737, 10, -4 }, { -8991, 10, -4 }, { -7322, 10, -4 }, { -19577, 10, -4 }, { 21669, 10, -4 }, { 16586, 10, -4 }, { 15049, 10, -4 }, { -944, 10, -3 }, { 7165, 10, -4 }, { 4002, 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 "0000166400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 583681, 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 { 25487, 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 { "11488393 25 18196104252261071427", "116883 192 17621318365377710271", "11963148 33 18187925140566943803", "12236239 1 17168142343188337320", "12500047 106 18340203085665322952", "12553582 1 17112422667416021322", "12592029 89 18410576141362320651", "12788726 201 17758122874870640594", "12839892 36 18335687322215706563", "13004483 165 17549810531780992342", "13257819 37 18189921818657666374", "133893 2 17904778682025194600", "13540713 4 17899141512629306933", "14863182 85 18261971690771598599", "14866123 147 18339637970505682786", "15042514 8 18119253002295094523", "15927050 60 18411980269720966742", "18681886 176 18260546770509589984", "19591789 44 18411699867936784671", "20028762 73 18199190779612136967", "20197701 30 18410853248352029206", "20567600 347 18334581217781768187", "20602899 9 18272941543561028978", "20642791 13 17622710329823289562", "20905425 154 17978796709542779156", "21033648 29 18270948124759796296", "22224240 67 18343022229205053233", "22956985 138 17825381890880336947", "23366157 5 17826520954940100921", "23402539 116 18341325669261697708", "23558518 356 17831851722667590160", "23559900 14 17833263121819396491", "23728640 28 18336546139771346226", "238918 7 18341065106459846931", "283562 15 18343306924854043113", "3298306 158 18339359648213633366", "3383291 50 18272092635466742246", "3729539 64 18128551362237039518", "3759504 43 18334016133250335854", "43471831 8 18336264539987142329", "465052 167 17604442906749267601", "474229 33 18408042935586891129", "5265222 85 18337401517453463620", "5385378 56 18268156361947054529", "59755656 215 18408603639710273141", "59755656 520 18410568518069689838", "6138700 20 18193844730723772758", "6669772 16 18273217465593990606", "69090 78 18272650190091251052", "7364860 26 18123466073138480115", "81228 2 17837194249344875395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45252, 10, -2 }, { 919, 10, -2 }, { 446, 10, -2 }, { 113, 10, -2 }, { 157, 10, -2 }, { 826, 10, -2 }, { -2, 10, -2 }, { -733, 10, -2 }, { -54, 10, -2 }, { -28, 10, -2 }, { 3, 10, -1 }, { 61, 10, -2 }, { 46, 10, -2 }, { 55, 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 { 977285, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2524, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 16, 15, 9, 21, 7, 17, 5, 20, 8, 10, 18, 13, 6, 19, 14, 22, 2, 4, 12, 11, 3 } } } } }, 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 -0.57", "10 -0.18", "11 -0.14", "12 -0.11", "13 0.57", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.14", "19 -0.15", "2 0.33", "20 -0.15", "21 0.3", "22 0.3", "23 0.14", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "4 -0.66", "5 -0.33", "6 0.17", "7 0.14", "8 0.24", "9 0.05" } }, { 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 { 4, 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 { "5", "1 1 acceptor", "3 2 3 7 cation", "5 2 3 5 6 7 rings", "6 2 7 10 11 12 14 rings", "6 9 15 16 18 19 20 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 1 } } }