PC-Compounds ::= { { id { id cid 44233474 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 13, 6, 7, 8, 9, 10, 36, 11, 12, 13, 11, 15, 9, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 16, 17, 14, 15, 18, 19, 20, 21, 22, 37, 23, 38, 24, 39, 25, 40, 41, 42, 43, 25, 44, 24, 45, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 47 }, conformers { { x { { 18322, 10, -4 }, { -17986, 10, -4 }, { -38206, 10, -4 }, { 4489, 10, -4 }, { 13833, 10, -4 }, { -14681, 10, -4 }, { -31977, 10, -4 }, { -8957, 10, -4 }, { -24214, 10, -4 }, { -41409, 10, -4 }, { 3824, 10, -4 }, { -7121, 10, -4 }, { 16662, 10, -4 }, { 28185, 10, -4 }, { 2621, 10, -3 }, { -10577, 10, -4 }, { -14974, 10, -4 }, { 40768, 10, -4 }, { 37024, 10, -4 }, { -21885, 10, -4 }, { -2353, 10, -4 }, { -26283, 10, -4 }, { 51456, 10, -4 }, { 49588, 10, -4 }, { -29738, 10, -4 }, { -15167, 10, -4 }, { -4512, 10, -4 }, { -3455, 10, -3 }, { -33557, 10, -4 }, { -13093, 10, -4 }, { -6976, 10, -4 }, { -22747, 10, -4 }, { -2188, 10, -3 }, { -51708, 10, -4 }, { -4099, 10, -3 }, { -44278, 10, -4 }, { -12371, 10, -4 }, { 42427, 10, -4 }, { 35722, 10, -4 }, { -24726, 10, -4 }, { -1726, 10, -4 }, { 7754, 10, -4 }, { -6637, 10, -4 }, { -32399, 10, -4 }, { 61233, 10, -4 }, { 57909, 10, -4 }, { -38546, 10, -4 } }, y { { 21974, 10, -4 }, { -1421, 10, -3 }, { -32018, 10, -4 }, { 6886, 10, -4 }, { -13536, 10, -4 }, { -27948, 10, -4 }, { -13327, 10, -4 }, { -9542, 10, -4 }, { -32852, 10, -4 }, { -18319, 10, -4 }, { -5357, 10, -4 }, { 151, 10, -2 }, { 11507, 10, -4 }, { 2381, 10, -4 }, { -9869, 10, -4 }, { 25042, 10, -4 }, { 13023, 10, -4 }, { 5858, 10, -4 }, { -18666, 10, -4 }, { 32909, 10, -4 }, { 27487, 10, -4 }, { 2089, 10, -3 }, { -2992, 10, -4 }, { -15253, 10, -4 }, { 30833, 10, -4 }, { -34768, 10, -4 }, { -28492, 10, -4 }, { -2907, 10, -4 }, { -19152, 10, -4 }, { -89, 10, -3 }, { -17233, 10, -4 }, { -27049, 10, -4 }, { -43285, 10, -4 }, { -18069, 10, -4 }, { -11636, 10, -4 }, { -34789, 10, -4 }, { 5324, 10, -4 }, { 15354, 10, -4 }, { -28252, 10, -4 }, { 40698, 10, -4 }, { 18507, 10, -4 }, { 30666, 10, -4 }, { 35406, 10, -4 }, { 19269, 10, -4 }, { -332, 10, -4 }, { -22153, 10, -4 }, { 36955, 10, -4 } }, z { { -1072, 10, -3 }, { 4108, 10, -4 }, { -657, 10, -3 }, { 937, 10, -4 }, { 8793, 10, -4 }, { 107, 10, -4 }, { 848, 10, -3 }, { 1461, 10, -3 }, { -10818, 10, -4 }, { -2494, 10, -4 }, { 7631, 10, -4 }, { -1135, 10, -4 }, { -45, 10, -2 }, { -2953, 10, -4 }, { 3416, 10, -4 }, { 8015, 10, -4 }, { -12476, 10, -4 }, { -8012, 10, -4 }, { 4688, 10, -4 }, { 5828, 10, -4 }, { 2025, 10, -3 }, { -14665, 10, -4 }, { -6671, 10, -4 }, { -337, 10, -4 }, { -5513, 10, -4 }, { 8704, 10, -4 }, { -393, 10, -3 }, { 10735, 10, -4 }, { 17657, 10, -4 }, { 19872, 10, -4 }, { 22174, 10, -4 }, { -20018, 10, -4 }, { -13213, 10, -4 }, { 1232, 10, -4 }, { -1119, 10, -3 }, { -14276, 10, -4 }, { -19696, 10, -4 }, { -13022, 10, -4 }, { 9655, 10, -4 }, { 12853, 10, -4 }, { 26463, 10, -4 }, { 17487, 10, -4 }, { 26494, 10, -4 }, { -23491, 10, -4 }, { -10582, 10, -4 }, { 711, 10, -4 }, { -7216, 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 "02A2F30200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 889909, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40628, 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 18335422374341754691", "11069576 57 16475972560342905631", "11578080 2 17988070209676250425", "116883 192 18411139151440340462", "12422481 6 17975730245323786225", "12553582 1 18338230595521733819", "12788726 201 18408600370549473962", "13004483 165 18340764948364478819", "13134695 92 17980485882042528853", "13140716 1 17612045063487858298", "13583140 156 17631999868150438826", "13631057 29 18339080492798753116", "14251740 79 18334010566925409943", "14251757 5 18410008849366157695", "14790565 3 17832427492866878980", "15210252 30 17388525284289653933", "16752209 62 18335411348823310355", "17138139 8 17837730566765426717", "17357779 13 18187925148317230631", "17492 54 17825088339019306045", "20775438 99 17118833816770524031", "21236236 1 18261397728643310438", "21307412 95 17552655655910693310", "221357 26 18189886694958919095", "22907989 373 18341613693978573596", "23419403 2 17108408187021944224", "23557571 272 18343023281366597286", "23559900 14 18268143164113732474", "238 59 16669048520382690277", "266924 87 18118127106873350740", "283562 15 18334296495815089290", "3027735 51 18335987488653303579", "350125 39 18261685799935868568", "352729 6 18052253999226531731", "38695281 34 17759517772969216213", "394222 165 17247792949610218433", "4409770 3 18339636755319523343", "463206 1 18194403531190426198", "59755656 520 18193844730011291412", "70251023 43 18337112392222529626", "7164475 11 18409167727487039118", "7237137 82 18335711541731396108", "7471813 234 18339079414603712590", "81228 2 18187082909610030545" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 807, 10, -2 }, { 44, 10, -1 }, { 133, 10, -2 }, { 87, 10, -1 }, { 33, 10, -2 }, { -2, 10, -1 }, { 367, 10, -2 }, { 2, 10, 0 }, { -581, 10, -2 }, { 19, 10, -2 }, { -49, 10, -2 }, { -56, 10, -2 }, { -61, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1064717, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2642, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 14, 4, 3, 11, 5, 8, 2, 12, 10, 7, 6, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.27", "11 0.45", "12 0.12", "13 0.54", "14 0.09", "15 0.18", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.9", "36 0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.24", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.63", "6 0.27", "7 0.27", "8 0.33", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "6 12 16 17 20 22 25 rings", "6 14 15 18 19 23 24 rings", "6 2 3 6 7 9 10 rings", "6 4 5 11 13 14 15 rings" } } }, count { heavy-atom 25, 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 } } }