PC-Compound ::= { id { id cid 56695268 }, 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 }, element { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 10, 23, 15, 22, 9, 11, 7, 9, 24, 11, 13, 29, 11, 12, 9, 10, 14, 16, 15, 25, 19, 26, 27, 17, 28, 20, 18, 30, 18, 31, 32, 33, 34, 35, 21, 36, 22, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 11, right 12, rtop 25, rbottom 15, parity opposite, type planar } }, 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 }, conformers { { x { { 35322, 10, -4 }, { -39967, 10, -4 }, { 10783, 10, -4 }, { -15713, 10, -4 }, { 2184, 10, -4 }, { -1711, 10, -3 }, { -1106, 10, -3 }, { 26109, 10, -4 }, { 1234, 10, -3 }, { 37013, 10, -4 }, { -14874, 10, -4 }, { -21008, 10, -4 }, { -20739, 10, -4 }, { 28048, 10, -4 }, { -35355, 10, -4 }, { 49856, 10, -4 }, { 40891, 10, -4 }, { 51796, 10, -4 }, { -8627, 10, -4 }, { -45809, 10, -4 }, { -57602, 10, -4 }, { -53514, 10, -4 }, { 47038, 10, -4 }, { 4368, 10, -4 }, { -18531, 10, -4 }, { -2807, 10, -3 }, { -25484, 10, -4 }, { 19889, 10, -4 }, { -16077, 10, -4 }, { 58797, 10, -4 }, { 42416, 10, -4 }, { 61794, 10, -4 }, { -11508, 10, -4 }, { -3963, 10, -4 }, { -1072, 10, -4 }, { -45104, 10, -4 }, { -67805, 10, -4 }, { -58722, 10, -4 }, { 43841, 10, -4 }, { 51807, 10, -4 }, { 53987, 10, -4 } }, y { { -13184, 10, -4 }, { 1163, 10, -4 }, { -11984, 10, -4 }, { -14402, 10, -4 }, { 9617, 10, -4 }, { -13577, 10, -4 }, { 6332, 10, -4 }, { 5685, 10, -4 }, { 202, 10, -4 }, { -1228, 10, -4 }, { -8164, 10, -4 }, { 15358, 10, -4 }, { -27426, 10, -4 }, { 1792, 10, -3 }, { 12286, 10, -4 }, { 4096, 10, -4 }, { 23246, 10, -4 }, { 16333, 10, -4 }, { -36491, 10, -4 }, { 1967, 10, -3 }, { 12633, 10, -4 }, { 1448, 10, -4 }, { -19533, 10, -4 }, { 19537, 10, -4 }, { 25938, 10, -4 }, { -30295, 10, -4 }, { -28193, 10, -4 }, { 23467, 10, -4 }, { -7705, 10, -4 }, { -688, 10, -4 }, { 32736, 10, -4 }, { 20481, 10, -4 }, { -46857, 10, -4 }, { -36131, 10, -4 }, { -3355, 10, -3 }, { 28967, 10, -4 }, { 15366, 10, -4 }, { -6836, 10, -4 }, { -28902, 10, -4 }, { -13545, 10, -4 }, { -22219, 10, -4 } }, z { { 9816, 10, -4 }, { 8672, 10, -4 }, { -584, 10, -4 }, { 11623, 10, -4 }, { -27, 10, -4 }, { -11479, 10, -4 }, { 812, 10, -4 }, { -1783, 10, -4 }, { -676, 10, -4 }, { 3496, 10, -4 }, { 1065, 10, -4 }, { 1447, 10, -4 }, { -13457, 10, -4 }, { -8192, 10, -4 }, { 2373, 10, -4 }, { 2366, 10, -4 }, { -9322, 10, -4 }, { -4043, 10, -4 }, { -1273, 10, -3 }, { -2669, 10, -4 }, { 754, 10, -4 }, { 7642, 10, -4 }, { 14896, 10, -4 }, { 166, 10, -4 }, { 833, 10, -4 }, { -5844, 10, -4 }, { -23289, 10, -4 }, { -12734, 10, -4 }, { -19707, 10, -4 }, { 6211, 10, -4 }, { -14379, 10, -4 }, { -4945, 10, -4 }, { -1473, 10, -3 }, { -2833, 10, -4 }, { -20092, 10, -4 }, { -8142, 10, -4 }, { -1517, 10, -4 }, { 12217, 10, -4 }, { 19579, 10, -4 }, { 22731, 10, -4 }, { 6866, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036119E400000008" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 666527, 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 { 40609, 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 { "10366900 7 15697731358618355034", "11578080 2 17487329597810236609", "12107183 9 17684365057857091912", "12236239 1 18408323284870791617", "12592029 89 18341336574420935035", "12616971 3 18186792613397981180", "12788726 201 18127684049020368927", "13533116 47 18040998401919747752", "13583140 156 18115039609276024473", "13760787 19 18410858806572512124", "13785724 45 17687462360832996018", "15196674 1 18260832583524023977", "16752209 62 17845644996979648390", "1813 80 15285644287178655220", "204376 136 18271811198827258223", "20511986 3 18335969956833853128", "21033650 10 16557650571954448632", "21267235 1 18261116210774858362", "21703447 108 17411602993568066193", "21781055 127 17488196902342098026", "22224240 67 18059867177616166531", "23175994 123 8142076564542092209", "23227448 37 18337114569939454941", "23402539 116 18202277001028780197", "23503953 91 18411407424167137440", "23558518 356 17905326586887785612", "23559900 14 17918003767472860748", "23598288 3 18197503037183386175", "25147074 1 18336817689152410582", "2838139 119 17969771987708376237", "34934 24 18408323319573414776", "3545911 37 18260834808544079312", "4073 2 17313678134367054344", "4340502 62 17167870751078613857", "474229 33 18412829088644248157", "5104073 3 18260274018748290201", "633830 44 17968383467640892556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43989, 10, -2 }, { 1247, 10, -2 }, { 306, 10, -2 }, { 113, 10, -2 }, { 99, 10, -2 }, { 251, 10, -2 }, { -1, 10, -2 }, { -607, 10, -2 }, { 226, 10, -2 }, { 17, 10, -2 }, { -128, 10, -2 }, { -3, 10, -1 }, { 68, 10, -2 }, { -214, 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 { 934622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2443, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 8, 97, 115, 145, 137, 86, 85, 124, 129, 102, 118, 138, 90, 82, 106, 7, 63, 87, 149, 164, 126, 79, 78, 96, 54, 113, 3, 155, 80, 100, 71, 121, 163, 14, 132, 104, 62, 148, 10, 123, 130, 70, 76, 84, 33, 165, 72, 38, 49, 136, 120, 142, 91, 61, 93, 34, 140, 30, 108, 153, 16, 59, 77, 99, 161, 159, 81, 92, 22, 83, 127, 41, 139, 95, 65, 37, 160, 46, 105, 13, 24, 112, 103, 39, 44, 56, 48, 60, 17, 69, 131, 128, 158, 31, 156, 94, 114, 162, 157, 68, 89, 73, 117, 11, 116, 135, 125, 58, 19, 134, 150, 28, 64, 141, 67, 133, 144, 88, 53, 27, 111, 98, 152, 42, 166, 35, 66, 50, 12, 1, 43, 147, 75, 109, 5, 40, 154, 6, 15, 26, 151, 55, 143, 29, 74, 119, 20, 107, 52, 4, 110, 21, 2, 57, 23, 47, 36, 146, 45, 122, 32, 9, 25, 18, 101, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "32", "1 -0.36", "10 0.08", "11 0.62", "12 -0.11", "13 0.3", "14 -0.15", "15 0.09", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.01", "23 0.28", "24 0.37", "25 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.54", "6 -0.73", "7 0.12", "8 0.09", "9 0.54" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "5 2 15 20 21 22 rings", "6 8 10 14 16 17 18 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }