PC-Compounds ::= { { id { id cid 73774676 }, 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, 47, 48, 49, 50 }, element { o, n, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 12, 10, 17, 4, 17, 39, 18, 40, 7, 11, 13, 14, 8, 9, 15, 16, 10, 12, 10, 26, 27, 12, 28, 29, 17, 18, 19, 20, 30, 31, 32, 33, 34, 35, 36, 37, 38, 21, 22, 23, 24, 41, 42, 43, 44, 25, 45, 46, 47, 48, 25, 49, 50 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 7, top 11, bottom 13, below 14, parity any, type tetrahedral } }, 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, 47, 48, 49, 50 }, conformers { { x { { 103, 10, -2 }, { 10888, 10, -4 }, { -8148, 10, -4 }, { -20494, 10, -4 }, { -5347, 10, -4 }, { 38253, 10, -4 }, { 9169, 10, -4 }, { 30231, 10, -4 }, { 30017, 10, -4 }, { 15937, 10, -4 }, { -10384, 10, -4 }, { 16042, 10, -4 }, { -14569, 10, -4 }, { -4702, 10, -4 }, { 4159, 10, -3 }, { 51504, 10, -4 }, { -1273, 10, -4 }, { -21868, 10, -4 }, { -16263, 10, -4 }, { -21265, 10, -4 }, { -34749, 10, -4 }, { -24655, 10, -4 }, { -92, 10, -2 }, { -29659, 10, -4 }, { -31354, 10, -4 }, { 29929, 10, -4 }, { 35467, 10, -4 }, { 35018, 10, -4 }, { 28958, 10, -4 }, { 202, 10, -3 }, { -942, 10, -4 }, { -14481, 10, -4 }, { 47376, 10, -4 }, { 32629, 10, -4 }, { 4758, 10, -3 }, { 57432, 10, -4 }, { 57575, 10, -4 }, { 4974, 10, -3 }, { -5113, 10, -4 }, { -27313, 10, -4 }, { -20314, 10, -4 }, { -37353, 10, -4 }, { -34401, 10, -4 }, { -42793, 10, -4 }, { -26103, 10, -4 }, { -12003, 10, -4 }, { 1599, 10, -4 }, { -1237, 10, -3 }, { -34877, 10, -4 }, { -37889, 10, -4 } }, y { { -23543, 10, -4 }, { 2118, 10, -3 }, { 35623, 10, -4 }, { 33881, 10, -4 }, { 731, 10, -4 }, { -3559, 10, -4 }, { -1051, 10, -4 }, { 705, 10, -3 }, { -16439, 10, -4 }, { 8697, 10, -4 }, { 1432, 10, -3 }, { -1428, 10, -3 }, { -10064, 10, -4 }, { 858, 10, -4 }, { 1293, 10, -4 }, { -6236, 10, -4 }, { 23885, 10, -4 }, { 21415, 10, -4 }, { -1118, 10, -3 }, { -1879, 10, -3 }, { 17565, 10, -4 }, { -21022, 10, -4 }, { -1953, 10, -4 }, { -28632, 10, -4 }, { -29749, 10, -4 }, { 4558, 10, -4 }, { 1668, 10, -3 }, { -23868, 10, -4 }, { -20794, 10, -4 }, { 8768, 10, -4 }, { -8535, 10, -4 }, { 2761, 10, -4 }, { -6256, 10, -4 }, { 343, 10, -3 }, { 10467, 10, -4 }, { -13861, 10, -4 }, { 2864, 10, -4 }, { -9784, 10, -4 }, { 43702, 10, -4 }, { 4126, 10, -3 }, { -18368, 10, -4 }, { 24646, 10, -4 }, { 7597, 10, -4 }, { 17614, 10, -4 }, { -2205, 10, -3 }, { -4543, 10, -4 }, { -3283, 10, -4 }, { 8413, 10, -4 }, { -3543, 10, -3 }, { -37412, 10, -4 } }, z { { 10682, 10, -4 }, { -6982, 10, -4 }, { -5819, 10, -4 }, { -1109, 10, -4 }, { 7728, 10, -4 }, { -887, 10, -4 }, { 2644, 10, -4 }, { -8585, 10, -4 }, { -442, 10, -4 }, { -3896, 10, -4 }, { 3695, 10, -4 }, { 4951, 10, -4 }, { 1715, 10, -4 }, { 23222, 10, -4 }, { 13371, 10, -4 }, { -8248, 10, -4 }, { -3544, 10, -4 }, { 4698, 10, -4 }, { -12084, 10, -4 }, { 10293, 10, -4 }, { 11032, 10, -4 }, { -17307, 10, -4 }, { -21466, 10, -4 }, { 507, 10, -3 }, { -873, 10, -3 }, { -19283, 10, -4 }, { -7824, 10, -4 }, { 5894, 10, -4 }, { -10457, 10, -4 }, { 26822, 10, -4 }, { 27423, 10, -4 }, { 27801, 10, -4 }, { 18818, 10, -4 }, { 19282, 10, -4 }, { 13078, 10, -4 }, { -307, 10, -3 }, { -8894, 10, -4 }, { -18465, 10, -4 }, { -11089, 10, -4 }, { -54, 10, -4 }, { 21083, 10, -4 }, { 18967, 10, -4 }, { 15484, 10, -4 }, { 3606, 10, -4 }, { -28029, 10, -4 }, { -3178, 10, -3 }, { -2145, 10, -3 }, { -20605, 10, -4 }, { 11743, 10, -4 }, { -12794, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0465B65400000002" }, { 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 { 996913, 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 { 47517, 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 { "104564 63 18342457049414700663", "10863032 1 18271524187194766642", "10871710 139 18336845181095615292", "10948715 1 17977950076978610992", "1100329 8 18409454699932685497", "11101153 10 18264772246126089588", "11115154 58 17772441704052944447", "11578080 2 17631723988798788289", "12035759 4 18263062367308696877", "12173636 292 18193551168880272871", "12422481 6 17984734223390147123", "12553582 1 18194411201901393702", "12714826 92 17989208165746033610", "12788726 201 18338223878403366291", "13004483 165 18340471352905825166", "13009979 54 17485949719513371067", "13140716 1 18410296951377315816", "13149001 5 17487593295811930745", "13583140 156 15410897323843373066", "13681431 1 17835781359886740293", "13911987 19 17755307008976104884", "14178342 30 18336253562441241082", "14840074 17 17697026312761857440", "15131766 46 15577572372927814694", "15906896 17 18339641114521119247", "16087824 20 18337394843227772737", "16945 1 16676972592903934057", "17349148 13 17821996624091330794", "17492 54 18264758875459990941", "1813 80 18057058010214963510", "19591789 44 17832711166628734138", "19930381 70 17400085669623657443", "21033648 29 17983003463002223128", "21041028 32 18266184018396283563", "21304303 282 17541611159628461308", "21452121 199 17980181303930447707", "22112679 90 18197798762766281689", "23227448 37 18410862023176092668", "2334 1 18192157215912438056", "23419403 2 17541333206783564876", "23557571 272 18202849842281022686", "34934 24 18262241010384317088", "6438718 38 18272652320405495031", "69090 78 18267305322276773448", "7471813 234 18055061327464165735", "81228 2 18340186549629673025" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49368, 10, -2 }, { 649, 10, -2 }, { 372, 10, -2 }, { 16, 10, -1 }, { 709, 10, -2 }, { 172, 10, -2 }, { 3, 10, -2 }, { -293, 10, -2 }, { -22, 10, -2 }, { -392, 10, -2 }, { -41, 10, -2 }, { -47, 10, -2 }, { -35, 10, -2 }, { -8, 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 { 1090975, 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 { 2655, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 4, 3, 1 } } } } }, 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 { "27", "1 -0.57", "10 0.03", "11 -0.12", "12 0.49", "13 -0.14", "17 0.49", "18 -0.04", "19 -0.14", "2 -0.62", "20 -0.15", "21 0.14", "22 -0.15", "23 0.14", "24 -0.15", "25 -0.15", "3 -0.45", "39 0.4", "4 -0.5", "40 0.4", "41 0.15", "45 0.15", "49 0.15", "5 0.42", "50 0.15", "7 -0.12", "8 0.14", "9 0.06" } }, { 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 { 22, 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 { "9", "1 1 acceptor", "1 3 donor", "1 4 donor", "3 2 3 17 cation", "3 6 15 16 hydrophobe", "5 3 4 11 17 18 rings", "6 13 19 20 22 24 25 rings", "6 2 5 7 10 11 17 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 34 } } }