PC-Compounds ::= { { id { id cid 49845136 }, 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 }, element { s, s, f, f, f, 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, c, 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, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 30, 30, 30 }, aid2 { 13, 14, 11, 18, 29, 29, 29, 16, 30, 31, 51, 31, 17, 18, 12, 15, 16, 13, 17, 22, 32, 33, 34, 35, 15, 20, 36, 21, 25, 19, 23, 24, 21, 37, 38, 39, 40, 41, 27, 42, 28, 43, 44, 45, 46, 27, 28, 29, 47, 48, 31, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, 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, 47, 48, 49, 50, 51 }, conformers { { x { { -42844, 10, -4 }, { -6271, 10, -4 }, { 54318, 10, -4 }, { 65464, 10, -4 }, { 60681, 10, -4 }, { -26276, 10, -4 }, { 4737, 10, -4 }, { -13213, 10, -4 }, { 3387, 10, -4 }, { -33152, 10, -4 }, { -16215, 10, -4 }, { -32318, 10, -4 }, { -29838, 10, -4 }, { -37864, 10, -4 }, { -3704, 10, -3 }, { -3009, 10, -3 }, { -9413, 10, -4 }, { 6106, 10, -4 }, { 18558, 10, -4 }, { -34801, 10, -4 }, { -30914, 10, -4 }, { -17929, 10, -4 }, { 19092, 10, -4 }, { 30065, 10, -4 }, { -14576, 10, -4 }, { 42639, 10, -4 }, { 31132, 10, -4 }, { 42106, 10, -4 }, { 55513, 10, -4 }, { -13379, 10, -4 }, { -7666, 10, -4 }, { -37036, 10, -4 }, { -38075, 10, -4 }, { -31686, 10, -4 }, { -31118, 10, -4 }, { -39479, 10, -4 }, { -35389, 10, -4 }, { -2863, 10, -3 }, { -13171, 10, -4 }, { -17759, 10, -4 }, { -118, 10, -2 }, { 10459, 10, -4 }, { 29908, 10, -4 }, { -22287, 10, -4 }, { -6579, 10, -4 }, { -1888, 10, -3 }, { 31329, 10, -4 }, { 51022, 10, -4 }, { -14389, 10, -4 }, { -6494, 10, -4 }, { 8709, 10, -4 } }, y { { 2663, 10, -3 }, { 18424, 10, -4 }, { -18088, 10, -4 }, { 54, 10, -3 }, { -7966, 10, -4 }, { -30085, 10, -4 }, { -4735, 10, -3 }, { -52685, 10, -4 }, { 33276, 10, -4 }, { -11998, 10, -4 }, { 30911, 10, -4 }, { -20668, 10, -4 }, { 32962, 10, -4 }, { 9553, 10, -4 }, { 1325, 10, -4 }, { -17095, 10, -4 }, { 37721, 10, -4 }, { 23137, 10, -4 }, { 15858, 10, -4 }, { 4456, 10, -4 }, { -8867, 10, -4 }, { -22818, 10, -4 }, { 3049, 10, -4 }, { 21627, 10, -4 }, { 49152, 10, -4 }, { 1779, 10, -4 }, { -3991, 10, -4 }, { 14587, 10, -4 }, { -5753, 10, -4 }, { -32428, 10, -4 }, { -45196, 10, -4 }, { -30361, 10, -4 }, { -16285, 10, -4 }, { 43676, 10, -4 }, { 28419, 10, -4 }, { 5211, 10, -4 }, { 10721, 10, -4 }, { -12715, 10, -4 }, { -13284, 10, -4 }, { -29154, 10, -4 }, { -27646, 10, -4 }, { -2122, 10, -4 }, { 31607, 10, -4 }, { 45842, 10, -4 }, { 5389, 10, -3 }, { 56777, 10, -4 }, { -13981, 10, -4 }, { 19164, 10, -4 }, { -33428, 10, -4 }, { -24262, 10, -4 }, { -55632, 10, -4 } }, z { { 496, 10, -4 }, { -11575, 10, -4 }, { -6879, 10, -4 }, { -8086, 10, -4 }, { 11282, 10, -4 }, { 6566, 10, -4 }, { 11736, 10, -4 }, { -1232, 10, -4 }, { 7251, 10, -4 }, { -7585, 10, -4 }, { -5305, 10, -4 }, { -19715, 10, -4 }, { -10622, 10, -4 }, { 2263, 10, -4 }, { -897, 10, -3 }, { 5032, 10, -4 }, { 4572, 10, -4 }, { -662, 10, -4 }, { -786, 10, -4 }, { 14882, 10, -4 }, { 16266, 10, -4 }, { -24315, 10, -4 }, { -6285, 10, -4 }, { 4586, 10, -4 }, { 12376, 10, -4 }, { -1035, 10, -4 }, { -6409, 10, -4 }, { 4463, 10, -4 }, { -1166, 10, -4 }, { 12184, 10, -4 }, { 6671, 10, -4 }, { -1768, 10, -3 }, { -27962, 10, -4 }, { -11996, 10, -4 }, { -2051, 10, -3 }, { -18833, 10, -4 }, { 23748, 10, -4 }, { 26167, 10, -4 }, { -26857, 10, -4 }, { -33241, 10, -4 }, { -1667, 10, -3 }, { -10366, 10, -4 }, { 8897, 10, -4 }, { 19401, 10, -4 }, { 1816, 10, -3 }, { 5808, 10, -4 }, { -10677, 10, -4 }, { 8667, 10, -4 }, { 23039, 10, -4 }, { 9687, 10, -4 }, { 829, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F8939000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 670639, 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 { 45734, 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 { "11014199 57 17904486551308773978", "11285246 1 18053925523104990343", "12788726 201 18338506448306496144", "12969540 37 17616814770040324405", "14251757 5 18335149712833055830", "14659021 117 18266442377547693016", "14725015 67 18411696621759049969", "15322534 239 18337107843825769774", "15361156 5 18271537446449770318", "15927050 60 18194958531765563549", "16719943 64 18335420119214996610", "17627616 140 17975127643773526739", "19311894 1 18337110163425030266", "19611394 137 18272075116621807136", "20764821 26 18263088880163355566", "20771845 165 16958162869102337828", "20771845 38 16414065266751955460", "20775438 99 17190062426322483535", "20775530 9 17398112033293083691", "21133410 52 16396616468776518212", "22440779 20 15907199271840628428", "23516275 137 17684672934413788530", "3027735 51 18337389323144517875", "3383291 50 18410007754687242675", "3882209 13 17476889799456119298", "463206 1 18267021837223329826", "5080951 261 17970043605618921912", "5265222 85 18261963959314378341" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60125, 10, -2 }, { 1057, 10, -2 }, { 696, 10, -2 }, { 154, 10, -2 }, { 1995, 10, -2 }, { 398, 10, -2 }, { 37, 10, -2 }, { 91, 10, -2 }, { 5, 10, -1 }, { -528, 10, -2 }, { -192, 10, -2 }, { -128, 10, -2 }, { 79, 10, -2 }, { -4, 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 { 1263463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 32, 15, 61, 52, 44, 22, 12, 29, 60, 3, 66, 2, 69, 24, 27, 76, 38, 20, 23, 21, 10, 37, 49, 41, 34, 6, 48, 72, 74, 8, 70, 50, 11, 54, 58, 26, 47, 57, 31, 25, 18, 33, 13, 67, 40, 75, 46, 65, 43, 51, 28, 14, 78, 7, 5, 55, 42, 59, 45, 19, 16, 63, 36, 9, 77, 39, 56, 4, 17, 80, 62, 79, 53, 68, 35, 30, 64, 81, 71, 73 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.33", "10 -0.14", "11 -0.14", "12 0.14", "13 0.41", "14 0.1", "15 -0.15", "16 0.08", "17 0.05", "18 0.33", "19 0.05", "2 -0.08", "20 -0.15", "21 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 -0.14", "27 -0.15", "28 -0.15", "29 1.16", "3 -0.34", "30 0.34", "31 0.66", "36 0.15", "37 0.15", "38 0.15", "4 -0.34", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "5 -0.34", "51 0.5", "6 -0.36", "7 -0.65", "8 -0.57", "9 -0.57" } }, { 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 { 9, 10, 0 } }, { 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 { "9", "1 22 hydrophobe", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 7 8 31 anion", "5 2 9 11 17 18 rings", "6 10 14 15 16 20 21 rings", "6 19 23 24 26 27 28 rings" } } }, count { heavy-atom 31, 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 } } }