PC-Compounds ::= { { id { id cid 1717871 }, 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 }, element { cl, cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 12, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 15, 16, 9, 11, 13, 9, 10, 11, 11, 13, 25, 9, 12, 13, 17, 22, 23, 14, 24, 15, 16, 18, 19, 21, 26, 20, 27, 20, 28, 29, 30, 31 }, order { single, single, double, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 13, right 12, rtop 14, rbottom 24, parity same, 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 }, conformers { { x { { -17792, 10, -4 }, { -21001, 10, -4 }, { -976, 10, -4 }, { 43553, 10, -4 }, { 11064, 10, -4 }, { 21421, 10, -4 }, { 26987, 10, -4 }, { 3928, 10, -4 }, { 7591, 10, -4 }, { 25516, 10, -4 }, { 31505, 10, -4 }, { -9021, 10, -4 }, { 13979, 10, -4 }, { -20288, 10, -4 }, { -24873, 10, -4 }, { -26284, 10, -4 }, { 27776, 10, -4 }, { -35567, 10, -4 }, { -36981, 10, -4 }, { -41621, 10, -4 }, { 21084, 10, -4 }, { 34836, 10, -4 }, { 17923, 10, -4 }, { -12093, 10, -4 }, { 342, 10, -2 }, { 35452, 10, -4 }, { -3931, 10, -3 }, { -41816, 10, -4 }, { -49946, 10, -4 }, { 23248, 10, -4 }, { 13381, 10, -4 } }, y { { -2914, 10, -4 }, { 14569, 10, -4 }, { -10564, 10, -4 }, { 3481, 10, -4 }, { 33019, 10, -4 }, { -4096, 10, -4 }, { 17808, 10, -4 }, { 11393, 10, -4 }, { -2104, 10, -4 }, { -17236, 10, -4 }, { 5463, 10, -4 }, { 14259, 10, -4 }, { 21856, 10, -4 }, { 5115, 10, -4 }, { -3024, 10, -4 }, { 468, 10, -3 }, { -2623, 10, -3 }, { -11688, 10, -4 }, { -3985, 10, -4 }, { -1217, 10, -3 }, { -3763, 10, -3 }, { -16378, 10, -4 }, { -21278, 10, -4 }, { 24023, 10, -4 }, { 2473, 10, -3 }, { -23379, 10, -4 }, { -18141, 10, -4 }, { -4493, 10, -4 }, { -18919, 10, -4 }, { -43774, 10, -4 }, { -41007, 10, -4 } }, z { { -27709, 10, -4 }, { 24123, 10, -4 }, { 5563, 10, -4 }, { 3959, 10, -4 }, { -9141, 10, -4 }, { 4631, 10, -4 }, { -2503, 10, -4 }, { -2013, 10, -4 }, { 3041, 10, -4 }, { 9491, 10, -4 }, { 2181, 10, -4 }, { -3993, 10, -4 }, { -4957, 10, -4 }, { -1607, 10, -4 }, { -11916, 10, -4 }, { 1094, 10, -3 }, { -2234, 10, -4 }, { -9656, 10, -4 }, { 13198, 10, -4 }, { 2901, 10, -4 }, { -4302, 10, -4 }, { 15185, 10, -4 }, { 16283, 10, -4 }, { -7684, 10, -4 }, { -4339, 10, -4 }, { -9386, 10, -4 }, { -17564, 10, -4 }, { 22922, 10, -4 }, { 4661, 10, -4 }, { -12972, 10, -4 }, { 2542, 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 "001A366F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 540633, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35522, 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 { "12236239 1 18130509742627174817", "12363563 72 17895467008481308242", "12553582 1 18048317743346811458", "12596599 1 18268997479383350291", "13140716 1 18047191036112094304", "13965767 371 17413066151619418113", "14787075 74 17342073138324331512", "14844126 61 16748171481631236618", "15375462 189 18131069389523788521", "16945 1 18262238927335838188", "1813 80 18196669405532345174", "18927931 339 17758396267188944458", "200 152 18339636849792751961", "20645477 70 18261661666957523351", "22112679 90 17560238175541574709", "2255824 54 18264495164077756076", "23419403 2 13633011257422917817", "23557571 272 15791729702381909151", "23598288 3 17704069547898971573", "23598291 2 18130514019818704262", "238 59 17683481308142847583", "2748010 2 18117828911583285404", "6287921 2 18059580139576197814", "6992083 37 17984991383981780361", "7097593 13 18199762370480036457", "77492 1 18058456563726170789", "81228 2 17615103517772738040" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40834, 10, -2 }, { 686, 10, -2 }, { 31, 10, -1 }, { 175, 10, -2 }, { 12, 10, -2 }, { 102, 10, -2 }, { -38, 10, -2 }, { 262, 10, -2 }, { 129, 10, -2 }, { -312, 10, -2 }, { -48, 10, -2 }, { 181, 10, -2 }, { -27, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 858642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2298, 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 "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.18", "10 0.44", "11 0.69", "12 -0.18", "13 0.62", "14 0.03", "15 0.18", "16 0.18", "17 -0.29", "18 -0.15", "19 -0.15", "2 -0.18", "20 -0.15", "21 -0.3", "24 0.15", "25 0.37", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 -0.49", "8 0.03", "9 0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 34, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 14 15 16 18 19 20 rings", "6 6 7 8 9 11 13 rings" } } }, count { heavy-atom 21, 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 3 } } }