PC-Compounds ::= { { id { id cid 71562775 }, 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 }, element { f, o, o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 26, 26, 26 }, aid2 { 20, 8, 12, 13, 15, 12, 25, 26, 25, 17, 24, 9, 10, 11, 27, 28, 29, 30, 31, 32, 33, 34, 35, 13, 36, 37, 16, 17, 18, 16, 19, 38, 21, 20, 39, 20, 40, 22, 41, 23, 42, 24, 25, 43, 44, 45, 46 }, order { single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -3832, 10, -4 }, { -57542, 10, -4 }, { -2368, 10, -3 }, { -4217, 10, -3 }, { 70376, 10, -4 }, { 65133, 10, -4 }, { 33496, 10, -4 }, { -67306, 10, -4 }, { -62088, 10, -4 }, { -80141, 10, -4 }, { -69629, 10, -4 }, { -45323, 10, -4 }, { -36225, 10, -4 }, { 10944, 10, -4 }, { -12654, 10, -4 }, { -25, 10, -3 }, { 23811, 10, -4 }, { 9736, 10, -4 }, { -13864, 10, -4 }, { -2668, 10, -4 }, { 25691, 10, -4 }, { 38322, 10, -4 }, { 48545, 10, -4 }, { 45643, 10, -4 }, { 61841, 10, -4 }, { 83833, 10, -4 }, { -70214, 10, -4 }, { -54337, 10, -4 }, { -57924, 10, -4 }, { -78382, 10, -4 }, { -88155, 10, -4 }, { -83649, 10, -4 }, { -78857, 10, -4 }, { -70613, 10, -4 }, { -61755, 10, -4 }, { -40657, 10, -4 }, { -35431, 10, -4 }, { 544, 10, -4 }, { 18338, 10, -4 }, { -23286, 10, -4 }, { 17702, 10, -4 }, { 40008, 10, -4 }, { 53001, 10, -4 }, { 89337, 10, -4 }, { 88612, 10, -4 }, { 83944, 10, -4 } }, y { { -42843, 10, -4 }, { 1763, 10, -4 }, { -2559, 10, -4 }, { 16808, 10, -4 }, { 6883, 10, -4 }, { 23613, 10, -4 }, { -9185, 10, -4 }, { 12149, 10, -4 }, { 22957, 10, -4 }, { 5952, 10, -4 }, { 17816, 10, -4 }, { 5531, 10, -4 }, { -6466, 10, -4 }, { -10232, 10, -4 }, { -9506, 10, -4 }, { -3168, 10, -4 }, { -366, 10, -3 }, { -23636, 10, -4 }, { -22909, 10, -4 }, { -29973, 10, -4 }, { 7442, 10, -4 }, { 1325, 10, -3 }, { 7852, 10, -4 }, { -3269, 10, -4 }, { 13693, 10, -4 }, { 11698, 10, -4 }, { 29696, 10, -4 }, { 29371, 10, -4 }, { 18509, 10, -4 }, { 1446, 10, -4 }, { 13349, 10, -4 }, { -2128, 10, -4 }, { 23735, 10, -4 }, { 9771, 10, -4 }, { 24509, 10, -4 }, { -14082, 10, -4 }, { -10007, 10, -4 }, { 7274, 10, -4 }, { -293, 10, -2 }, { -28266, 10, -4 }, { 11599, 10, -4 }, { 2196, 10, -3 }, { -8128, 10, -4 }, { 5271, 10, -4 }, { 11208, 10, -4 }, { 21939, 10, -4 } }, z { { 6964, 10, -4 }, { 135, 10, -3 }, { -8986, 10, -4 }, { -7026, 10, -4 }, { -6378, 10, -4 }, { 8539, 10, -4 }, { -6394, 10, -4 }, { 2215, 10, -4 }, { 11672, 10, -4 }, { 7702, 10, -4 }, { -11784, 10, -4 }, { -3477, 10, -4 }, { -3763, 10, -4 }, { 491, 10, -4 }, { -4629, 10, -4 }, { -3905, 10, -4 }, { 1251, 10, -4 }, { 4162, 10, -4 }, { -958, 10, -4 }, { 3437, 10, -4 }, { 9324, 10, -4 }, { 9567, 10, -4 }, { 1839, 10, -4 }, { -5899, 10, -4 }, { 1879, 10, -4 }, { -7193, 10, -4 }, { 14636, 10, -4 }, { 7404, 10, -4 }, { 20785, 10, -4 }, { 17538, 10, -4 }, { 8666, 10, -4 }, { 1179, 10, -4 }, { -12028, 10, -4 }, { -19165, 10, -4 }, { -15339, 10, -4 }, { -10261, 10, -4 }, { 659, 10, -3 }, { -6856, 10, -4 }, { 7648, 10, -4 }, { -1614, 10, -4 }, { 15382, 10, -4 }, { 15841, 10, -4 }, { -12226, 10, -4 }, { -14114, 10, -4 }, { 2636, 10, -4 }, { -1104, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443F61700000001" }, { 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 { 837764, 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 { 3553, 10, -2 } }, { 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 18040715862086559401", "10165383 225 18408041809983491956", "10190206 1 18198889483203327735", "106641 1 17095246938553789601", "10753850 27 9655576318375845309", "11823591 26 18337660967020442791", "12293681 160 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"21424621 283 18412265029750585595", "21585482 111 18266460910923412653", "21756936 100 18339636836755330719", "22224240 67 18187364333658933123", "23559900 14 18339921628364282178", "249999 5 18189894219166933523", "293599 30 18409445899380756406", "3004659 81 12247674976335996494", "3014063 24 10881400937194033281", "3411729 13 18261108522108892915", "3627633 1 17688310505062829323", "3633792 109 14908185253026048502", "38570 142 18272371958009930255", "4073 2 18335424577718656155", "4516262 110 18339072706223375895", "5104073 3 18114175350118692306", "5385378 56 18261670390178831602", "54076057 127 18130235861311574743", "5758199 1 18410294701225272443", "58260988 393 16153699886913705812", "59682541 35 18187091668050368265", "59682541 52 17060069116516723788", "59755656 520 18335413595265539286", "636775 72 18126276674463967352", "77188 2 17400918596763775411", "9689198 14 18202571661633957357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49347, 10, -2 }, { 2272, 10, -2 }, { 302, 10, -2 }, { 98, 10, -2 }, { 362, 10, -2 }, { 283, 10, -2 }, { 2, 10, -2 }, { -222, 10, -1 }, { -87, 10, -2 }, { 49, 10, -2 }, { 8, 10, -1 }, { 38, 10, -2 }, { -29, 10, -2 }, { 29, 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 { 1047952, 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 { 2777, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 81, 17, 10, 88, 76, 42, 34, 94, 32, 77, 21, 86, 29, 38, 91, 95, 35, 55, 39, 15, 44, 75, 73, 25, 50, 37, 84, 23, 33, 65, 46, 61, 58, 4, 62, 16, 70, 18, 36, 24, 30, 87, 41, 56, 40, 27, 22, 60, 69, 53, 68, 74, 7, 26, 8, 59, 66, 31, 57, 49, 85, 47, 89, 28, 2, 12, 63, 6, 82, 13, 43, 79, 19, 72, 67, 45, 3, 5, 80, 52, 51, 64, 20, 14, 90, 92, 11, 9, 83, 78, 54, 48, 93, 71 } } } } }, 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 { "28", "1 -0.19", "12 0.66", "13 0.34", "15 0.08", "16 -0.15", "17 0.31", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.19", "21 -0.15", "22 -0.15", "23 0.09", "24 0.16", "25 0.63", "26 0.28", "3 -0.36", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.43", "6 -0.57", "7 -0.62", "8 0.28" } }, { 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 { 8, 10, 0 } }, { 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 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "4 8 9 10 11 hydrophobe", "6 14 15 16 18 19 20 rings", "6 7 17 21 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }