PC-Compounds ::= { { id { id cid 53383237 }, 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 }, element { o, o, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37 }, aid2 { 13, 25, 31, 15, 27, 32, 9, 11, 15, 10, 12, 13, 18, 40, 35, 37, 10, 13, 38, 14, 12, 16, 17, 21, 22, 19, 20, 39, 23, 41, 24, 26, 33, 35, 23, 42, 29, 43, 30, 44, 45, 25, 46, 27, 28, 47, 28, 48, 34, 49, 34, 50, 32, 51, 52, 53, 54, 36, 55, 56, 57, 37, 58, 59 }, order { double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 10, bottom 13, below 38, parity any, 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 }, conformers { { x { { -3727, 10, -4 }, { 5744, 10, -3 }, { -35353, 10, -4 }, { 61226, 10, -4 }, { -24511, 10, -4 }, { -26943, 10, -4 }, { 9984, 10, -4 }, { -13998, 10, -4 }, { -13745, 10, -4 }, { -17985, 10, -4 }, { -32742, 10, -4 }, { -33322, 10, -4 }, { -203, 10, -3 }, { -11372, 10, -4 }, { -26673, 10, -4 }, { -39946, 10, -4 }, { -41114, 10, -4 }, { 23069, 10, -4 }, { -18034, 10, -4 }, { -47636, 10, -4 }, { -12124, 10, -4 }, { -4468, 10, -4 }, { -48235, 10, -4 }, { 34113, 10, -4 }, { 47, 10, -1 }, { 24902, 10, -4 }, { 48835, 10, -4 }, { 37784, 10, -4 }, { -5972, 10, -4 }, { 1682, 10, -4 }, { 69746, 10, -4 }, { 71472, 10, -4 }, { -6123, 10, -4 }, { 93, 10, -3 }, { -2149, 10, -3 }, { 1855, 10, -4 }, { -2492, 10, -4 }, { -11051, 10, -4 }, { -39452, 10, -4 }, { 9568, 10, -4 }, { -41717, 10, -4 }, { -53065, 10, -4 }, { -17532, 10, -4 }, { -3778, 10, -4 }, { -54215, 10, -4 }, { 32732, 10, -4 }, { 16837, 10, -4 }, { 39134, 10, -4 }, { -6571, 10, -4 }, { 7065, 10, -4 }, { 69742, 10, -4 }, { 77873, 10, -4 }, { 7105, 10, -3 }, { 8112, 10, -3 }, { -2969, 10, -4 }, { 5719, 10, -4 }, { -30657, 10, -4 }, { 11184, 10, -4 }, { 3369, 10, -4 } }, y { { -3375, 10, -4 }, { 123, 10, -3 }, { -28692, 10, -4 }, { -3795, 10, -4 }, { -7677, 10, -4 }, { 20589, 10, -4 }, { 403, 10, -4 }, { -28825, 10, -4 }, { 979, 10, -4 }, { 15571, 10, -4 }, { -1804, 10, -4 }, { 12213, 10, -4 }, { -962, 10, -4 }, { 2452, 10, -3 }, { -2084, 10, -3 }, { -9449, 10, -4 }, { 18278, 10, -4 }, { -732, 10, -4 }, { -25953, 10, -4 }, { -3283, 10, -4 }, { 21527, 10, -4 }, { 35862, 10, -4 }, { 10576, 10, -4 }, { 915, 10, -4 }, { -287, 10, -4 }, { -3545, 10, -4 }, { -2834, 10, -4 }, { -4616, 10, -4 }, { 29874, 10, -4 }, { 44211, 10, -4 }, { -3546, 10, -4 }, { 1525, 10, -4 }, { -32513, 10, -4 }, { 41217, 10, -4 }, { -24377, 10, -4 }, { -37233, 10, -4 }, { -35154, 10, -4 }, { -2322, 10, -4 }, { -20275, 10, -4 }, { 2489, 10, -4 }, { 29121, 10, -4 }, { -9344, 10, -4 }, { 12767, 10, -4 }, { 38283, 10, -4 }, { 15379, 10, -4 }, { 3026, 10, -4 }, { -4992, 10, -4 }, { -6726, 10, -4 }, { 27551, 10, -4 }, { 53037, 10, -4 }, { -14509, 10, -4 }, { 104, 10, -4 }, { 12478, 10, -4 }, { -1695, 10, -4 }, { -33988, 10, -4 }, { 47718, 10, -4 }, { -19324, 10, -4 }, { -42365, 10, -4 }, { -38637, 10, -4 } }, z { { 19185, 10, -4 }, { -6193, 10, -4 }, { 2538, 10, -4 }, { 2194, 10, -3 }, { 3297, 10, -4 }, { 5081, 10, -4 }, { 439, 10, -4 }, { -35638, 10, -4 }, { -1923, 10, -4 }, { -2834, 10, -4 }, { 13487, 10, -4 }, { 14331, 10, -4 }, { 7278, 10, -4 }, { -12851, 10, -4 }, { -1242, 10, -4 }, { 22799, 10, -4 }, { 24292, 10, -4 }, { 5707, 10, -4 }, { -11976, 10, -4 }, { 32697, 10, -4 }, { -26453, 10, -4 }, { -8577, 10, -4 }, { 33442, 10, -4 }, { -2655, 10, -4 }, { 2553, 10, -4 }, { 19249, 10, -4 }, { 16167, 10, -4 }, { 24494, 10, -4 }, { -35784, 10, -4 }, { -17907, 10, -4 }, { -688, 10, -4 }, { 13497, 10, -4 }, { -9073, 10, -4 }, { -3151, 10, -3 }, { -253, 10, -2 }, { -19438, 10, -4 }, { -32429, 10, -4 }, { -11978, 10, -4 }, { 23084, 10, -4 }, { -9513, 10, -4 }, { 249, 10, -2 }, { 39893, 10, -4 }, { -29936, 10, -4 }, { 1996, 10, -4 }, { 41127, 10, -4 }, { -13234, 10, -4 }, { 263, 10, -2 }, { 35069, 10, -4 }, { -46376, 10, -4 }, { -14579, 10, -4 }, { -109, 10, -3 }, { -7045, 10, -4 }, { 13953, 10, -4 }, { 17537, 10, -4 }, { 1221, 10, -4 }, { -38774, 10, -4 }, { -28186, 10, -4 }, { -17411, 10, -4 }, { -40869, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E904500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1437422, 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 { 6605, 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 { "11297750 10 17254296526971639443", "11377469 6 18123173856560085507", "11477941 20 18187915219403012308", "11763715 3 16518535389855877001", "11828422 8 14936585290252377356", "12160290 23 18054193683661548802", "12422481 6 18266474130162005459", "12660671 118 17753368436901466893", "12788726 201 17315604367254494361", "133893 2 17609495282711219789", "13761468 95 18268423530651329232", "14068700 675 17772169054643170063", "14674994 50 17985800813718806365", "14856354 85 17274257378910996424", "15230672 131 17917440770687197766", "15324884 4 17833016874665198309", "15444296 8 17676491661854984149", "15775530 1 17544482955536249905", "15876981 60 16660938694425812237", "17980427 23 18335717026869317897", "19319366 153 16883611969524123948", "21033648 29 18057060020818925073", "21716022 299 17403440270656744119", "25019877 29 17846508027781557047", "26353 1 17686577593147627342", "376196 1 16890572586771233884", "469060 322 18334571382196046403", "497634 4 17916286407461813352", "5080951 261 18055319575711433202", "5252454 2 18130499739553819578", "5265222 85 17773896366326017990", "550186 7 17970344815727121590", "57527358 35 12254199423698877621", "57527573 199 15451412870832014747", "57527585 103 16912518035776079267", "59755656 520 17561084679198922522" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71804, 10, -2 }, { 1147, 10, -2 }, { 487, 10, -2 }, { 422, 10, -2 }, { 2375, 10, -2 }, { 33, 10, -1 }, { -155, 10, -2 }, { -215, 10, -2 }, { 129, 10, -1 }, { -335, 10, -2 }, { -707, 10, -2 }, { -364, 10, -2 }, { -69, 10, -2 }, { -135, 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 { 1606293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 373, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 133, 46, 93, 69, 77, 95, 44, 54, 73, 96, 105, 89, 59, 92, 83, 108, 91, 132, 99, 58, 127, 137, 41, 45, 112, 5, 104, 103, 57, 37, 76, 26, 128, 68, 109, 122, 72, 36, 18, 80, 113, 42, 116, 135, 43, 75, 15, 20, 79, 21, 126, 39, 6, 94, 40, 16, 100, 124, 52, 56, 106, 130, 78, 102, 120, 123, 125, 9, 14, 61, 24, 117, 62, 38, 86, 50, 8, 111, 55, 87, 35, 136, 67, 63, 7, 74, 88, 32, 119, 121, 84, 85, 70, 48, 129, 34, 110, 65, 10, 66, 71, 33, 27, 19, 107, 98, 49, 101, 29, 47, 90, 134, 115, 97, 28, 53, 114, 118, 64, 23, 25, 51, 31, 82, 131, 30, 11, 81, 22, 12, 60, 13, 17, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.57", "10 0.3", "11 0.12", "12 0.18", "13 0.57", "14 0.09", "15 0.54", "16 -0.15", "17 -0.15", "18 0.12", "19 0.09", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 0.28", "32 0.28", "33 -0.15", "34 -0.15", "35 0.16", "36 -0.15", "37 0.16", "39 0.15", "4 -0.36", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.48", "50 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.63", "7 -0.55", "8 -0.62", "9 0.42" } }, { 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 { 72, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 acceptor", "6 11 12 16 17 20 23 rings", "6 14 21 22 29 30 34 rings", "6 18 24 25 26 27 28 rings", "6 2 4 25 27 31 32 rings", "6 5 6 9 10 11 12 rings", "6 8 19 33 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }