PC-Compounds ::= { { id { id cid 60193659 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 20, 60, 16, 19, 30, 33, 9, 10, 19, 11, 13, 16, 14, 18, 41, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 14, 15, 14, 20, 40, 18, 23, 17, 21, 22, 42, 27, 24, 43, 44, 25, 45, 46, 26, 47, 48, 29, 49, 31, 50, 51, 28, 52, 53, 28, 54, 55, 30, 58, 56, 57, 30, 59, 32, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 14, bottom 20, below 40, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -2564, 10, -3 }, { -32868, 10, -4 }, { 3621, 10, -3 }, { 46777, 10, -4 }, { 17074, 10, -4 }, { -20096, 10, -4 }, { 1407, 10, -4 }, { 3536, 10, -4 }, { 5443, 10, -4 }, { 14759, 10, -4 }, { -997, 10, -3 }, { 6605, 10, -4 }, { -18209, 10, -4 }, { -3778, 10, -4 }, { 18537, 10, -4 }, { -3105, 10, -3 }, { -40982, 10, -4 }, { 1497, 10, -3 }, { 26999, 10, -4 }, { -22988, 10, -4 }, { -3658, 10, -3 }, { -54916, 10, -4 }, { 3199, 10, -3 }, { 25899, 10, -4 }, { -46852, 10, -4 }, { -65156, 10, -4 }, { 2422, 10, -3 }, { -60762, 10, -4 }, { 41329, 10, -4 }, { 37487, 10, -4 }, { 3732, 10, -3 }, { 37058, 10, -4 }, { 42223, 10, -4 }, { -2339, 10, -4 }, { 7788, 10, -4 }, { 23339, 10, -4 }, { 11535, 10, -4 }, { -9415, 10, -4 }, { -12946, 10, -4 }, { -23649, 10, -4 }, { -3901, 10, -4 }, { -41912, 10, -4 }, { -32322, 10, -4 }, { -15584, 10, -4 }, { -26858, 10, -4 }, { -35173, 10, -4 }, { -54831, 10, -4 }, { -58115, 10, -4 }, { 35275, 10, -4 }, { 16279, 10, -4 }, { 26156, 10, -4 }, { -43745, 10, -4 }, { -47196, 10, -4 }, { -6656, 10, -3 }, { -74859, 10, -4 }, { -67986, 10, -4 }, { -6075, 10, -3 }, { 20599, 10, -4 }, { 51688, 10, -4 }, { -2873, 10, -3 }, { 3695, 10, -3 }, { 46949, 10, -4 }, { 37873, 10, -4 }, { 45424, 10, -4 }, { 27757, 10, -4 }, { 38428, 10, -4 }, { 34954, 10, -4 }, { 50906, 10, -4 } }, y { { -337, 10, -2 }, { 21488, 10, -4 }, { 35453, 10, -4 }, { -39257, 10, -4 }, { 23777, 10, -4 }, { 2188, 10, -4 }, { -26608, 10, -4 }, { 8566, 10, -4 }, { 19241, 10, -4 }, { 15538, 10, -4 }, { 9138, 10, -4 }, { -5916, 10, -4 }, { -12451, 10, -4 }, { -14851, 10, -4 }, { -1213, 10, -3 }, { 9489, 10, -4 }, { 2053, 10, -4 }, { -25234, 10, -4 }, { 32778, 10, -4 }, { -20426, 10, -4 }, { 2535, 10, -4 }, { 8074, 10, -4 }, { -8232, 10, -4 }, { 39332, 10, -4 }, { -4062, 10, -4 }, { 1438, 10, -4 }, { -34569, 10, -4 }, { 1926, 10, -4 }, { -17478, 10, -4 }, { -30451, 10, -4 }, { 49132, 10, -4 }, { 55614, 10, -4 }, { -52395, 10, -4 }, { 26903, 10, -4 }, { 15495, 10, -4 }, { 9441, 10, -4 }, { 21476, 10, -4 }, { 3995, 10, -4 }, { 19489, 10, -4 }, { -15742, 10, -4 }, { -3502, 10, -3 }, { -8328, 10, -4 }, { -16266, 10, -4 }, { -20585, 10, -4 }, { -2338, 10, -4 }, { 12972, 10, -4 }, { 18839, 10, -4 }, { 7026, 10, -4 }, { 1831, 10, -4 }, { 44537, 10, -4 }, { 31547, 10, -4 }, { -292, 10, -3 }, { -14829, 10, -4 }, { -9007, 10, -4 }, { 6411, 10, -4 }, { -3494, 10, -4 }, { 12336, 10, -4 }, { -44481, 10, -4 }, { -144, 10, -2 }, { -38579, 10, -4 }, { 57015, 10, -4 }, { 4402, 10, -3 }, { 48066, 10, -4 }, { 62588, 10, -4 }, { 61183, 10, -4 }, { -57595, 10, -4 }, { -5228, 10, -3 }, { -58056, 10, -4 } }, z { { 1674, 10, -3 }, { 8402, 10, -4 }, { 13032, 10, -4 }, { -11932, 10, -4 }, { 8061, 10, -4 }, { 10913, 10, -4 }, { 1146, 10, -4 }, { 11758, 10, -4 }, { 694, 10, -4 }, { 19765, 10, -4 }, { 19138, 10, -4 }, { 6891, 10, -4 }, { 8742, 10, -4 }, { 5808, 10, -4 }, { 2469, 10, -4 }, { 6168, 10, -4 }, { -2221, 10, -4 }, { -1001, 10, -4 }, { 5331, 10, -4 }, { 20868, 10, -4 }, { -16864, 10, -4 }, { -353, 10, -4 }, { 837, 10, -4 }, { -8174, 10, -4 }, { -26028, 10, -4 }, { -9526, 10, -4 }, { -5835, 10, -4 }, { -24133, 10, -4 }, { -3989, 10, -4 }, { -7248, 10, -4 }, { -10296, 10, -4 }, { -24068, 10, -4 }, { -15095, 10, -4 }, { 6, 10, -4 }, { -9312, 10, -4 }, { 22691, 10, -4 }, { 28384, 10, -4 }, { 28809, 10, -4 }, { 21118, 10, -4 }, { -138, 10, -4 }, { -654, 10, -4 }, { 1095, 10, -4 }, { 24811, 10, -4 }, { 28942, 10, -4 }, { -18219, 10, -4 }, { -19984, 10, -4 }, { -2509, 10, -4 }, { 10088, 10, -4 }, { 3233, 10, -4 }, { -8841, 10, -4 }, { -15885, 10, -4 }, { -36474, 10, -4 }, { -23954, 10, -4 }, { -6481, 10, -4 }, { -8429, 10, -4 }, { -30339, 10, -4 }, { -27591, 10, -4 }, { -8266, 10, -4 }, { -5194, 10, -4 }, { 24563, 10, -4 }, { -2675, 10, -4 }, { -906, 10, -3 }, { -31954, 10, -4 }, { -25146, 10, -4 }, { -25582, 10, -4 }, { -6233, 10, -4 }, { -23287, 10, -4 }, { -18628, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967B7B00000001" }, { 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 { 75432, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66157, 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 { "10290309 65 17764032767356229064", "10556698 54 17608337209399777045", "10930396 42 18048563029804468770", "10940486 97 17769941181950489249", "11045515 52 17979358560375150848", "11093857 51 18124300872968806833", "11331351 85 17556871217085582304", "11477941 20 17907318563393410966", "11578080 2 18115878566722954583", "12788726 201 17398960375317675474", "13149001 5 18334021562221373947", "13540713 4 18115318889962316387", "13540713 5 17917720063435114609", "14068700 675 17702658835446261930", "14114211 68 18268151040635678717", "14117953 113 18410576206953089484", "14347332 77 17549826586321863278", "14508225 48 18196939859902444874", "14556957 393 17903668210337316126", "14739800 52 13839988819820059509", "15082195 135 18411416258435304671", "15163728 17 18045501065007299509", "15361156 5 17552102618483360326", "15439362 3 18409731759430126481", "15775530 1 18262811781731894523", "16628084 112 17329162268937952771", "16988056 13 18264475213744020844", "20775438 99 17912893293183424927", "21344244 246 18343014497952670774", "22182313 1 18261961872318117723", "23559900 14 18412822503620821834", "24771293 8 18129650912503203530", "24771750 20 18192165995252469724", "25025965 108 16482524237602693180", "4015057 19 18338805515490805219", "4017518 198 18128814326437369416", "4394409 98 18118991280870257868", "4616759 239 10814478131684439854", "46194498 28 18334842919056037661", "5081480 168 18336261237347547277", "57527358 35 14327817059372513883" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6407, 10, -1 }, { 1149, 10, -2 }, { 704, 10, -2 }, { 217, 10, -2 }, { 1464, 10, -2 }, { 34, 10, -1 }, { 58, 10, -2 }, { 18, 10, -2 }, { 812, 10, -2 }, { -1694, 10, -2 }, { 388, 10, -2 }, { 144, 10, -2 }, { 56, 10, -2 }, { 111, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1376724, 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 { 3534, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 31, 30, 15, 22, 29, 34, 38, 23, 35, 13, 9, 39, 27, 37, 2, 24, 8, 20, 32, 25, 36, 11, 28, 17, 26, 19, 14, 7, 16, 4, 18, 21, 6, 3, 10, 12, 5 } } } } }, 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 { "30", "1 -0.68", "10 0.22", "11 0.3", "12 -0.16", "13 0.48", "14 -0.33", "16 0.57", "17 0.06", "18 -0.15", "19 0.57", "2 -0.57", "20 0.28", "23 -0.15", "24 0.06", "27 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "33 0.28", "4 -0.36", "41 0.27", "49 0.15", "5 -0.51", "58 0.15", "59 0.15", "6 -0.66", "60 0.4", "7 0.03", "8 0.16", "9 0.22" } }, { 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 { 94, 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 { "13", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 32 hydrophobe", "1 4 acceptor", "1 7 cation", "1 7 donor", "4 5 8 9 10 rings", "5 7 12 14 15 18 rings", "6 15 18 23 27 29 30 rings", "6 17 21 22 25 26 28 rings", "6 6 8 11 12 13 14 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }