PC-Compounds ::= { { id { id cid 60188709 }, 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 }, element { o, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 13, 17, 53, 29, 30, 7, 10, 13, 8, 14, 20, 7, 8, 9, 31, 11, 32, 17, 33, 10, 34, 35, 36, 37, 14, 19, 13, 15, 16, 38, 21, 18, 39, 40, 18, 41, 42, 43, 44, 45, 46, 22, 47, 48, 49, 50, 23, 51, 23, 24, 52, 25, 26, 27, 54, 28, 55, 29, 56, 29, 57, 58, 59, 60 }, order { double, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 17, bottom 6, below 33, parity counterclockwise, 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 }, conformers { { x { { -1648, 10, -4 }, { -50184, 10, -4 }, { 66337, 10, -4 }, { -17698, 10, -4 }, { -30756, 10, -4 }, { -35378, 10, -4 }, { -2084, 10, -3 }, { -40007, 10, -4 }, { -35595, 10, -4 }, { -26559, 10, -4 }, { -11681, 10, -4 }, { -9275, 10, -4 }, { -9067, 10, -4 }, { -16985, 10, -4 }, { 1574, 10, -4 }, { -3561, 10, -4 }, { -41662, 10, -4 }, { 163, 10, -3 }, { 228, 10, -3 }, { -3619, 10, -3 }, { -7764, 10, -4 }, { 11065, 10, -4 }, { 6041, 10, -4 }, { 2535, 10, -3 }, { 33735, 10, -4 }, { 30741, 10, -4 }, { 47508, 10, -4 }, { 44515, 10, -4 }, { 52898, 10, -4 }, { 71177, 10, -4 }, { -41927, 10, -4 }, { -20085, 10, -4 }, { -49825, 10, -4 }, { -31469, 10, -4 }, { -4569, 10, -3 }, { -2072, 10, -3 }, { -32384, 10, -4 }, { -19239, 10, -4 }, { 11086, 10, -4 }, { -1479, 10, -4 }, { -10818, 10, -4 }, { 4381, 10, -4 }, { -46431, 10, -4 }, { -32133, 10, -4 }, { -5506, 10, -4 }, { 1139, 10, -3 }, { 6134, 10, -4 }, { -47114, 10, -4 }, { -3364, 10, -3 }, { -32463, 10, -4 }, { -1116, 10, -3 }, { 12417, 10, -4 }, { -51185, 10, -4 }, { 29966, 10, -4 }, { 24643, 10, -4 }, { 53988, 10, -4 }, { 48044, 10, -4 }, { 82059, 10, -4 }, { 67345, 10, -4 }, { 69155, 10, -4 } }, y { { -2296, 10, -3 }, { 29285, 10, -4 }, { 8198, 10, -4 }, { -17114, 10, -4 }, { 21176, 10, -4 }, { -1895, 10, -4 }, { -3796, 10, -4 }, { 12627, 10, -4 }, { -8491, 10, -4 }, { -20588, 10, -4 }, { 7231, 10, -4 }, { -40524, 10, -4 }, { -26155, 10, -4 }, { 19114, 10, -4 }, { -50243, 10, -4 }, { -42767, 10, -4 }, { 18014, 10, -4 }, { -56378, 10, -4 }, { 5708, 10, -4 }, { 33121, 10, -4 }, { 28711, 10, -4 }, { 15439, 10, -4 }, { 26923, 10, -4 }, { 13571, 10, -4 }, { 24628, 10, -4 }, { 707, 10, -4 }, { 22822, 10, -4 }, { -11, 10, -2 }, { 9957, 10, -4 }, { -5223, 10, -4 }, { -7878, 10, -4 }, { -4003, 10, -4 }, { 1293, 10, -3 }, { -1907, 10, -4 }, { -11327, 10, -4 }, { -2261, 10, -3 }, { -29457, 10, -4 }, { -4504, 10, -3 }, { -45532, 10, -4 }, { -57008, 10, -4 }, { -43479, 10, -4 }, { -35773, 10, -4 }, { 10555, 10, -4 }, { 20963, 10, -4 }, { -64597, 10, -4 }, { -59478, 10, -4 }, { -3051, 10, -4 }, { 32687, 10, -4 }, { 421, 10, -2 }, { 34154, 10, -4 }, { 37955, 10, -4 }, { 347, 10, -2 }, { 32525, 10, -4 }, { 34807, 10, -4 }, { -8178, 10, -4 }, { 31466, 10, -4 }, { -11353, 10, -4 }, { -4755, 10, -4 }, { -11042, 10, -4 }, { -1005, 10, -3 } }, z { { -16476, 10, -4 }, { -15717, 10, -4 }, { -2673, 10, -4 }, { -873, 10, -4 }, { 5539, 10, -4 }, { -1842, 10, -4 }, { -6332, 10, -4 }, { -1944, 10, -4 }, { 12049, 10, -4 }, { 10213, 10, -4 }, { -1108, 10, -4 }, { -1552, 10, -4 }, { -7089, 10, -4 }, { 4567, 10, -4 }, { -6642, 10, -4 }, { 12602, 10, -4 }, { -16193, 10, -4 }, { 7517, 10, -4 }, { -2309, 10, -4 }, { 11899, 10, -4 }, { 9297, 10, -4 }, { 2355, 10, -4 }, { 823, 10, -3 }, { 1072, 10, -4 }, { -346, 10, -4 }, { 1238, 10, -4 }, { -1602, 10, -4 }, { -17, 10, -4 }, { -1437, 10, -4 }, { -2423, 10, -4 }, { -8347, 10, -4 }, { -17273, 10, -4 }, { 2979, 10, -4 }, { 19778, 10, -4 }, { 15182, 10, -4 }, { 19222, 10, -4 }, { 7538, 10, -4 }, { -2778, 10, -4 }, { -9383, 10, -4 }, { -14669, 10, -4 }, { 20742, 10, -4 }, { 15461, 10, -4 }, { -22636, 10, -4 }, { -20708, 10, -4 }, { 8802, 10, -4 }, { 11329, 10, -4 }, { -7353, 10, -4 }, { 12611, 10, -4 }, { 6165, 10, -4 }, { 22148, 10, -4 }, { 13915, 10, -4 }, { 12342, 10, -4 }, { -2483, 10, -3 }, { -834, 10, -4 }, { 2645, 10, -4 }, { -2773, 10, -4 }, { 261, 10, -4 }, { -3538, 10, -4 }, { -10874, 10, -4 }, { 7199, 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 "0396682500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1124451, 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 { 50979, 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 { "10050765 1 17979075982420715393", "10462674 296 16761694960032051454", "107951 10 17749387053482752347", "10940486 97 18189058758249916300", "11014199 57 17544759388100107242", "11135609 187 18266730299656021405", "11285246 1 17765392768876322687", "11756154 67 17833560363342008635", "12107183 9 17331421160101756195", "12788726 201 18120920965587272059", "13140716 1 18268442238821871809", "13540713 5 17626939782627880737", "13690498 29 17834414675855698422", "138480 1 17546447782467055898", "13941206 138 18408603638998246418", "14251757 5 18266743665551437970", "14659021 117 17831568044409262002", "14725015 67 18342175622273103859", "14790565 3 18339930324718644968", "14844126 61 18192993948819965546", "14866123 147 18340490091964390251", "15042514 8 18049728713323518347", "15439362 3 17975974255101027525", "15927050 60 18270123392733964719", "16628084 112 18265324178723824079", "16719943 64 18411419505900117586", "16728300 4 18040981939263247003", "167882 2 18048588223633966621", "17627616 140 17905616501665058902", "17859628 97 18411135805581403187", "19958102 18 18336254747398540924", "20642791 35 17696768657256415687", "20771845 165 17752763524547832381", "20771845 38 18412272739365413763", "20775438 99 16688748921527092903", "20775530 9 17400075773898026066", "21033648 29 18340473560719787497", "21133410 171 17116293923800085850", "21133410 52 15391745356232968492", "21133665 82 18342462487940693118", "21360443 120 18265618688862246701", "23366157 5 17976828575471467101", "23559900 14 18270955847580434216", "23569943 247 14547360631474937132", "3298306 158 18338511941823031407", "3383291 50 18340199803651439435", "340366 18 18187651327294606164", "3737641 26 17113833336407147602", "3882209 13 16976703303159971174", "4015057 19 17202753933969528304", "4058900 60 18265056838225287540", "4073 2 18340204215727233152", "4409770 3 18264203780901267055", "44802255 64 17967808336733121348", "4616759 239 17773034375037772520", "5085150 59 18339626872494325746", "5104073 3 18343303682834119624", "5265222 85 18335707169085956276", "5309563 4 16970270124781181902", "5385378 56 18195534697185687513", "559249 180 18408038494812415648", "613672 6 17042867561706073538", "70251023 43 17120280855191849182", "9981440 41 18409732829171603283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58982, 10, -2 }, { 1103, 10, -2 }, { 661, 10, -2 }, { 116, 10, -2 }, { 1987, 10, -2 }, { 1115, 10, -2 }, { 13, 10, -2 }, { -811, 10, -2 }, { 183, 10, -2 }, { -385, 10, -2 }, { -102, 10, -2 }, { -126, 10, -2 }, { 1, 10, -2 }, { 67, 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 { 1284522, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3235, 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 { 1, 4, 5, 3, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.3", "11 -0.14", "12 0.05", "13 0.58", "14 0.1", "17 0.28", "19 -0.15", "2 -0.68", "20 0.37", "21 -0.15", "23 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.08", "3 -0.36", "30 0.28", "4 -0.66", "47 0.15", "5 -0.84", "51 0.15", "52 0.15", "53 0.4", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "7 0.44", "8 0.37" } }, { 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 { 68, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "4 12 15 16 18 rings", "5 4 6 7 9 10 rings", "6 11 14 19 21 22 23 rings", "6 24 25 26 27 28 29 rings", "6 5 6 7 8 11 14 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }