PC-Compounds ::= { { id { id cid 5507642 }, 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 }, element { cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 15, 9, 10, 11, 7, 9, 10, 10, 11, 26, 12, 13, 9, 11, 14, 15, 27, 16, 28, 17, 29, 18, 18, 30, 20, 31, 32, 20, 21, 22, 33, 23, 34, 24, 35, 25, 36, 25, 37, 38 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 11, right 14, rtop 29, rbottom 17, parity opposite, type planar }, planar { left 17, ltop 14, lbottom 31, right 20, rtop 33, rbottom 19, 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 }, conformers { { x { { -56733, 10, -4 }, { -14719, 10, -4 }, { -2991, 10, -3 }, { 1497, 10, -3 }, { -23279, 10, -4 }, { -7804, 10, -4 }, { -3698, 10, -3 }, { 775, 10, -4 }, { -13024, 10, -4 }, { -21129, 10, -4 }, { 3623, 10, -4 }, { -39845, 10, -4 }, { -47052, 10, -4 }, { 11149, 10, -4 }, { -53037, 10, -4 }, { -60242, 10, -4 }, { 24912, 10, -4 }, { -63235, 10, -4 }, { 49417, 10, -4 }, { 35202, 10, -4 }, { 52867, 10, -4 }, { 59067, 10, -4 }, { 66327, 10, -4 }, { 72526, 10, -4 }, { 76155, 10, -4 }, { -6284, 10, -4 }, { -32376, 10, -4 }, { -45263, 10, -4 }, { 9505, 10, -4 }, { -68162, 10, -4 }, { 28254, 10, -4 }, { -73554, 10, -4 }, { 3325, 10, -3 }, { 45664, 10, -4 }, { 56396, 10, -4 }, { 69167, 10, -4 }, { 80182, 10, -4 }, { 86636, 10, -4 } }, y { { 32256, 10, -4 }, { 15647, 10, -4 }, { -28012, 10, -4 }, { -20759, 10, -4 }, { -5783, 10, -4 }, { -23837, 10, -4 }, { -1056, 10, -4 }, { -1669, 10, -4 }, { 3796, 10, -4 }, { -19706, 10, -4 }, { -16106, 10, -4 }, { 11805, 10, -4 }, { -9473, 10, -4 }, { 6832, 10, -4 }, { 16337, 10, -4 }, { -4941, 10, -4 }, { 2552, 10, -4 }, { 7962, 10, -4 }, { 7382, 10, -4 }, { 11172, 10, -4 }, { -5028, 10, -4 }, { 16298, 10, -4 }, { -862, 10, -3 }, { 12706, 10, -4 }, { 247, 10, -4 }, { -33836, 10, -4 }, { 18333, 10, -4 }, { -19241, 10, -4 }, { 17551, 10, -4 }, { -11381, 10, -4 }, { -756, 10, -3 }, { 11372, 10, -4 }, { 21864, 10, -4 }, { -12162, 10, -4 }, { 26033, 10, -4 }, { -18288, 10, -4 }, { 19608, 10, -4 }, { -2542, 10, -4 } }, z { { -8795, 10, -4 }, { 5281, 10, -4 }, { -3693, 10, -4 }, { -332, 10, -4 }, { 653, 10, -4 }, { -66, 10, -3 }, { 822, 10, -4 }, { 1276, 10, -4 }, { 2416, 10, -4 }, { -1172, 10, -4 }, { 77, 10, -4 }, { -355, 10, -3 }, { 5343, 10, -4 }, { 1482, 10, -4 }, { -3397, 10, -4 }, { 5496, 10, -4 }, { 62, 10, -3 }, { 1126, 10, -4 }, { 75, 10, -4 }, { 838, 10, -4 }, { -5033, 10, -4 }, { 448, 10, -3 }, { -5753, 10, -4 }, { 3758, 10, -4 }, { -1359, 10, -4 }, { -1686, 10, -4 }, { -7946, 10, -4 }, { 9692, 10, -4 }, { 2293, 10, -4 }, { 9208, 10, -4 }, { 766, 10, -4 }, { 1343, 10, -4 }, { 1434, 10, -4 }, { -8903, 10, -4 }, { 8503, 10, -4 }, { -9808, 10, -4 }, { 7178, 10, -4 }, { -1937, 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 "00540A3A00000001" }, { 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 { 1013381, 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 { "10 15 18261393394773525656", "100830 39 18410293601260496697", "10165383 225 18343023273304157777", "10411042 1 17905327687175483899", "11315181 36 17275388737056497592", "11524674 6 17346598590370719087", "11578080 2 17024572409826627959", "11719270 70 18060137618664138438", "12236239 1 17967813868904140512", "12293681 160 17988358179070637497", "12838862 33 18339062848545956953", "13533116 47 17346321462918892878", "14251752 14 18410009931839931776", "14856354 85 16298394577889080331", "14933364 13 18408887343358395800", "15021287 119 17530970215133911309", "15183329 4 18201443562788092970", "15849732 13 18259705609748692148", "15927050 60 18408601478514659330", "17780758 139 11602821268839895989", "18608769 82 18339927121232191907", "19611394 137 17823995617956118171", "20281389 69 18408040723568119856", "20621476 66 18408888446932771924", "21033648 144 18042679504397663605", "21236236 1 18270679887003646999", "21267235 1 18337396045259115275", "21279426 13 18342181020820369006", "21756936 100 18412537722168100535", "21859007 373 18335135337456645676", "23402539 116 18343298210533366388", "23559900 14 18130782412847316576", "2838139 119 18413102879128128461", "3004659 81 18409451397824897688", "335352 9 18412826914557476748", "350125 39 18410010996801936520", "3545911 37 18412546517944546266", "4073 2 18115592681627513218", "5104073 3 18115313255196871473", "59755656 215 18341052930659462526", "59755656 520 17385441054883222018", "6669772 16 17988932136698801695", "7226269 152 18202284701641274569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48879, 10, -2 }, { 2053, 10, -2 }, { 255, 10, -2 }, { 73, 10, -2 }, { 2116, 10, -2 }, { 1, 10, -1 }, { 2, 10, -2 }, { -901, 10, -2 }, { 63, 10, -2 }, { -327, 10, -2 }, { 44, 10, -2 }, { -1, 10, -1 }, { -12, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1060954, 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 { 2647, 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, 6, 4, 3, 5, 2 } } } } }, 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 { "38", "1 -0.18", "10 0.69", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.03", "2 -0.57", "20 -0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.24", "6 -0.49", "7 0.12", "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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 19 21 22 23 24 25 rings", "6 5 6 8 9 10 11 rings", "6 7 12 13 15 16 18 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }