PC-Compounds ::= { { id { id cid 5280385 }, 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 }, element { o, o, o, o, o, n, 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, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 12, 12, 18, 21, 19, 22, 20, 40, 7, 8, 9, 10, 11, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 13, 15, 36, 15, 16, 17, 37, 19, 38, 18, 39, 20, 20, 41, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 12, lbottom 36, right 15, rtop 37, rbottom 14, 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, 42, 43, 44, 45, 46 }, conformers { { x { { 28135, 10, -4 }, { 21028, 10, -4 }, { -53054, 10, -4 }, { -3713, 10, -3 }, { -58162, 10, -4 }, { 65284, 10, -4 }, { 50771, 10, -4 }, { 68126, 10, -4 }, { 74435, 10, -4 }, { 67803, 10, -4 }, { 417, 10, -2 }, { 18826, 10, -4 }, { 5427, 10, -4 }, { -19334, 10, -4 }, { -5495, 10, -4 }, { -21687, 10, -4 }, { -29722, 10, -4 }, { -42823, 10, -4 }, { -34789, 10, -4 }, { -45356, 10, -4 }, { -5683, 10, -3 }, { -37156, 10, -4 }, { 48921, 10, -4 }, { 49279, 10, -4 }, { 63523, 10, -4 }, { 6443, 10, -3 }, { 7897, 10, -3 }, { 72213, 10, -4 }, { 84823, 10, -4 }, { 72512, 10, -4 }, { 64122, 10, -4 }, { 62941, 10, -4 }, { 78603, 10, -4 }, { 43457, 10, -4 }, { 42799, 10, -4 }, { 5073, 10, -4 }, { -4495, 10, -4 }, { -13748, 10, -4 }, { -27833, 10, -4 }, { -58054, 10, -4 }, { -48491, 10, -4 }, { -60115, 10, -4 }, { -65154, 10, -4 }, { -39568, 10, -4 }, { -4471, 10, -3 }, { -2727, 10, -3 } }, y { { -661, 10, -4 }, { 20586, 10, -4 }, { 18269, 10, -4 }, { -26598, 10, -4 }, { -8888, 10, -4 }, { -3633, 10, -4 }, { -8123, 10, -4 }, { 1526, 10, -4 }, { -15411, 10, -4 }, { 7474, 10, -4 }, { 3559, 10, -4 }, { 8918, 10, -4 }, { 2694, 10, -4 }, { 5143, 10, -4 }, { 10145, 10, -4 }, { -8475, 10, -4 }, { 14158, 10, -4 }, { 9424, 10, -4 }, { -13209, 10, -4 }, { -426, 10, -3 }, { 21403, 10, -4 }, { -34041, 10, -4 }, { -11884, 10, -4 }, { -16434, 10, -4 }, { 1133, 10, -3 }, { -5773, 10, -4 }, { 263, 10, -3 }, { -19, 10, -1 }, { -1204, 10, -3 }, { -23258, 10, -4 }, { 424, 10, -3 }, { 16709, 10, -4 }, { 921, 10, -3 }, { 7377, 10, -4 }, { 11712, 10, -4 }, { -7778, 10, -4 }, { 2069, 10, -3 }, { -15724, 10, -4 }, { 2484, 10, -3 }, { -18532, 10, -4 }, { 26068, 10, -4 }, { 124, 10, -2 }, { 28482, 10, -4 }, { -44443, 10, -4 }, { -30174, 10, -4 }, { -33716, 10, -4 } }, z { { -16, 10, -3 }, { 5483, 10, -4 }, { -906, 10, -4 }, { 4292, 10, -4 }, { 965, 10, -4 }, { -2092, 10, -4 }, { -3003, 10, -4 }, { 11941, 10, -4 }, { -5118, 10, -4 }, { -12187, 10, -4 }, { 321, 10, -4 }, { 2646, 10, -4 }, { 167, 10, -3 }, { 3123, 10, -4 }, { 3894, 10, -4 }, { 4081, 10, -4 }, { 1458, 10, -4 }, { 732, 10, -4 }, { 3353, 10, -4 }, { 1679, 10, -4 }, { -14297, 10, -4 }, { -7873, 10, -4 }, { -13137, 10, -4 }, { 3995, 10, -4 }, { 13391, 10, -4 }, { 19203, 10, -4 }, { 12987, 10, -4 }, { -15212, 10, -4 }, { -4475, 10, -4 }, { 2258, 10, -4 }, { -21968, 10, -4 }, { -8954, 10, -4 }, { -12662, 10, -4 }, { 10413, 10, -4 }, { -6888, 10, -4 }, { -1091, 10, -4 }, { 6366, 10, -4 }, { 5612, 10, -4 }, { 704, 10, -4 }, { 2229, 10, -4 }, { -19637, 10, -4 }, { -19588, 10, -4 }, { -13943, 10, -4 }, { -552, 10, -3 }, { -14786, 10, -4 }, { -1256, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050928100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 883074, 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 { 30446, 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 { "10803635 8 18408885127065249559", "10835480 77 18342451565359045096", "11315181 36 18131917056806465776", "11524674 6 17275103933596560847", "11719270 70 18271805688659134878", "11796584 16 18412826872140780890", "11809386 21 18261669376334610227", "12091667 2 17603872186735855313", "12236239 1 17676489436782499168", "12516196 113 18131350804682557216", "12616971 3 17022911159383691598", "12643181 29 18412259506908244646", "13288520 33 18411420626960006129", "13964095 4 18187646864580459228", "1420 363 17704076188076705696", "14251751 18 18271810176414304874", "14251752 14 18040713641272131620", "15042514 8 18192153918443282299", "15183329 4 18187645769548388984", "15419008 91 18340468025060856840", "17093844 174 18408318895461649201", "17492 89 18049443935537828659", "18927931 339 18410015481022372875", "21267235 1 18335145327871874483", "21315763 178 17822003195301545146", "21623969 137 17275110522667041382", "21709351 56 18186799209766232229", "220451 1 18186803556858451306", "22224240 67 15697989718608560694", "23035841 295 18410014325565049962", "23081809 10 17675925422004047624", "23198884 109 16805044029640592529", "23402539 116 17530685407315001108", "23536379 177 17894915118374635200", "23559900 14 18343294894455195448", "249057 3 18408039607203891509", "3004659 81 18260270742320770952", "335352 9 18410855452366928653", "397830 11 17702370940121009538", "4073 2 18041003990115467482", "4214541 1 18410575097949180425", "5104073 3 18058735834856917960", "559249 180 18408039598312847707", "59755656 215 18340485569547807262", "6327066 14 17606388862348623733", "999808 66 18041294243868311323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41842, 10, -2 }, { 205, 10, -1 }, { 25, 10, -1 }, { 93, 10, -2 }, { 3121, 10, -2 }, { 176, 10, -2 }, { 16, 10, -2 }, { 206, 10, -2 }, { 373, 10, -2 }, { -449, 10, -2 }, { 56, 10, -2 }, { 36, 10, -2 }, { -16, 10, -2 }, { 85, 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 { 846218, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 248, 10, 0 } } } } }, 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, 57, 35, 30, 54, 64, 6, 41, 28, 46, 55, 4, 27, 67, 32, 63, 73, 50, 9, 11, 29, 38, 60, 8, 31, 49, 14, 40, 69, 17, 45, 2, 43, 48, 58, 39, 47, 76, 61, 3, 7, 13, 56, 16, 52, 72, 19, 33, 22, 59, 23, 10, 24, 5, 75, 37, 62, 18, 44, 15, 53, 65, 25, 42, 21, 36, 74, 34, 26, 12, 71, 20, 68, 70, 66, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.43", "10 0.5", "11 0.28", "12 0.71", "13 -0.14", "14 0.03", "15 -0.18", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.57", "20 0.08", "21 0.28", "22 0.28", "3 -0.36", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.45", "5 -0.53", "6 -1.01", "7 0.5", "8 0.5", "9 0.5" } }, { 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 { 8, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 cation", "6 14 16 17 18 19 20 rings" } } }, count { heavy-atom 22, 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 2 } } }