PC-Compounds ::= { { id { id cid 68983811 }, 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 }, element { o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 22, 24, 23, 25, 5, 6, 13, 14, 15, 26, 16, 17, 27, 8, 9, 28, 29, 10, 30, 31, 11, 19, 12, 18, 12, 21, 32, 20, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 20, 45, 22, 46, 47, 23, 48, 23, 49, 50, 51, 52, 53, 54 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 10, lbottom 45, right 20, rtop 13, rbottom 47, parity any, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -40236, 10, -4 }, { 62572, 10, -4 }, { 58203, 10, -4 }, { -4742, 10, -3 }, { -449, 10, -2 }, { -61136, 10, -4 }, { 1425, 10, -3 }, { 1715, 10, -4 }, { 25989, 10, -4 }, { -295, 10, -4 }, { 2377, 10, -3 }, { 10052, 10, -4 }, { -37901, 10, -4 }, { -53533, 10, -4 }, { -47315, 10, -4 }, { -61581, 10, -4 }, { -67306, 10, -4 }, { -1379, 10, -3 }, { 39085, 10, -4 }, { -24276, 10, -4 }, { 34686, 10, -4 }, { 49898, 10, -4 }, { 47703, 10, -4 }, { 68195, 10, -4 }, { 63571, 10, -4 }, { -34464, 10, -4 }, { -67329, 10, -4 }, { 12118, 10, -4 }, { 16784, 10, -4 }, { 2336, 10, -4 }, { -6481, 10, -4 }, { 8656, 10, -4 }, { -50675, 10, -4 }, { -52143, 10, -4 }, { -64222, 10, -4 }, { -44283, 10, -4 }, { -41417, 10, -4 }, { -57801, 10, -4 }, { -71977, 10, -4 }, { -56372, 10, -4 }, { -57179, 10, -4 }, { -77987, 10, -4 }, { -66384, 10, -4 }, { -62822, 10, -4 }, { -15313, 10, -4 }, { 40853, 10, -4 }, { -23908, 10, -4 }, { 33108, 10, -4 }, { 62298, 10, -4 }, { 68733, 10, -4 }, { 78332, 10, -4 }, { 71887, 10, -4 }, { 6734, 10, -3 }, { 55981, 10, -4 } }, y { { -19047, 10, -4 }, { 10125, 10, -4 }, { -14895, 10, -4 }, { 737, 10, -4 }, { 14341, 10, -4 }, { -3968, 10, -4 }, { 17392, 10, -4 }, { 9309, 10, -4 }, { 8638, 10, -4 }, { -2791, 10, -4 }, { -4016, 10, -4 }, { -8883, 10, -4 }, { -7599, 10, -4 }, { 24321, 10, -4 }, { 15279, 10, -4 }, { -1634, 10, -3 }, { -6742, 10, -4 }, { -7636, 10, -4 }, { 13325, 10, -4 }, { -1793, 10, -4 }, { -11832, 10, -4 }, { 5425, 10, -4 }, { -7126, 10, -4 }, { 17628, 10, -4 }, { -23851, 10, -4 }, { 17093, 10, -4 }, { 3615, 10, -4 }, { 23833, 10, -4 }, { 23942, 10, -4 }, { 5985, 10, -4 }, { 16529, 10, -4 }, { -17682, 10, -4 }, { 34562, 10, -4 }, { 23216, 10, -4 }, { 23368, 10, -4 }, { 25132, 10, -4 }, { 776, 10, -3 }, { 13896, 10, -4 }, { -18874, 10, -4 }, { -14588, 10, -4 }, { -25209, 10, -4 }, { -8945, 10, -4 }, { 195, 10, -3 }, { -15291, 10, -4 }, { -16415, 10, -4 }, { 23173, 10, -4 }, { 6856, 10, -4 }, { -21626, 10, -4 }, { 26659, 10, -4 }, { 11542, 10, -4 }, { 20592, 10, -4 }, { -29282, 10, -4 }, { -18329, 10, -4 }, { -31079, 10, -4 } }, z { { -8816, 10, -4 }, { -3371, 10, -4 }, { 7853, 10, -4 }, { 103, 10, -3 }, { 574, 10, -3 }, { 2477, 10, -4 }, { -7525, 10, -4 }, { -11136, 10, -4 }, { -3954, 10, -4 }, { -2338, 10, -4 }, { 178, 10, -3 }, { 3703, 10, -4 }, { -4911, 10, -4 }, { -1876, 10, -4 }, { 20749, 10, -4 }, { 11351, 10, -4 }, { -11175, 10, -4 }, { -852, 10, -4 }, { -5561, 10, -4 }, { -6732, 10, -4 }, { 5746, 10, -4 }, { -1671, 10, -4 }, { 3973, 10, -4 }, { 7379, 10, -4 }, { -1862, 10, -4 }, { 4038, 10, -4 }, { 7341, 10, -4 }, { 1106, 10, -4 }, { -15948, 10, -4 }, { -21582, 10, -4 }, { -10454, 10, -4 }, { 9914, 10, -4 }, { 782, 10, -4 }, { -12687, 10, -4 }, { 245, 10, -4 }, { 24464, 10, -4 }, { 26112, 10, -4 }, { 23549, 10, -4 }, { 13724, 10, -4 }, { 20828, 10, -4 }, { 6717, 10, -4 }, { -10094, 10, -4 }, { -17774, 10, -4 }, { -16312, 10, -4 }, { 5384, 10, -4 }, { -982, 10, -3 }, { -13223, 10, -4 }, { 10215, 10, -4 }, { 9247, 10, -4 }, { 16461, 10, -4 }, { 4551, 10, -4 }, { 271, 10, -3 }, { -10529, 10, -4 }, { -5019, 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 "041C9C0300000005" }, { 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 { 887662, 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 { 35549, 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 { "10595046 47 18340204214518847159", "10906281 52 18041856098857889260", "11315181 36 18408886257248264305", "11524674 6 15647054872168488513", "12107183 9 17834394523674116027", "12166972 35 18341896320223414609", "12236239 1 18413108346605509337", "12516196 113 18187644725792156372", "12596602 18 18411139121311986929", "13073987 5 18409167709800644289", "13167372 99 18412263900570091848", "13533116 47 18272367564822999426", "13782708 43 16081642276012244282", "14251764 18 18412262852297235380", "14341114 176 18260833726117043959", "14849402 71 18267589181214158200", "14933364 13 18411702080060895112", "15183329 4 18413109459197373910", "15461852 350 17561356297642277597", "1577012 14 18343025471256690465", "17844677 252 18260554402760797165", "19489759 90 17632857521421333275", "20281389 69 18412825780718005769", "20511986 3 18340195328242230129", "21033648 29 15410899531023793209", "21130935 74 18409166597784520706", "21267235 1 18261673684835270894", "21623969 137 17312824887589692930", "23081809 10 18131345311018354966", "23522609 53 17970657141354524788", "23536379 177 18413388730855822522", "23559900 14 18188206628427652737", "23569943 247 17825100411972675746", "24771293 8 18265887142237094540", "34797466 226 17203335554314232620", "3633792 109 18261944164801121399", "3663271 9 18413109463328661682", "397830 11 14852464288284262676", "4073 2 18041563654255558850", "4340502 62 15285630011292886856", "5080951 261 15984521379228313383", "5104073 3 18408035213219745872", "5758199 1 18335701698114992984", "9831232 110 18057893450970714310", "9849439 229 16911744834917027505", "9965369 4 18412262805400618195", "9996256 80 18407760343755081767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4919, 10, -1 }, { 2035, 10, -2 }, { 22, 10, -1 }, { 113, 10, -2 }, { 43, 10, -2 }, { 19, 10, -2 }, { 29, 10, -2 }, { -143, 10, -2 }, { 292, 10, -2 }, { 41, 10, -2 }, { 15, 10, -2 }, { -128, 10, -2 }, { 2, 10, -1 }, { -88, 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 { 1019365, 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 { 2826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 5, 13, 23, 58, 46, 35, 47, 54, 63, 62, 37, 42, 16, 51, 10, 38, 43, 20, 36, 11, 53, 33, 49, 7, 32, 61, 59, 41, 52, 31, 40, 22, 50, 57, 8, 21, 18, 29, 34, 39, 45, 27, 9, 56, 4, 60, 12, 14, 44, 30, 15, 26, 25, 24, 55, 48, 28, 17, 6, 19, 2, 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 { "26", "1 -0.57", "10 -0.14", "11 0.03", "12 -0.18", "13 0.62", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.14", "21 -0.15", "22 0.08", "23 0.08", "24 0.28", "25 0.28", "3 -0.36", "32 0.15", "4 -0.66", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 0.3", "6 0.3", "7 0.14", "8 0.14", "9 -0.14" } }, { 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 { 74, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 5 14 15 hydrophobe", "3 6 16 17 hydrophobe", "6 7 8 9 10 11 12 rings", "6 9 11 19 21 22 23 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }