PC-Compounds ::= { { id { id cid 9551957 }, 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 }, element { cl, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 15, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 17, 10, 14, 14, 18, 12, 18, 31, 11, 33, 18, 19, 34, 9, 10, 11, 26, 12, 13, 27, 28, 14, 15, 16, 29, 17, 30, 17, 32, 20, 21, 23, 35, 24, 36, 23, 24, 25, 37, 38, 39, 40, 41 }, order { single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 26, 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 }, conformers { { x { { -22253, 10, -4 }, { -48607, 10, -4 }, { -47536, 10, -4 }, { 15817, 10, -4 }, { -953, 10, -4 }, { -19642, 10, -4 }, { 21128, 10, -4 }, { -26383, 10, -4 }, { -25116, 10, -4 }, { -38875, 10, -4 }, { -28559, 10, -4 }, { -12656, 10, -4 }, { -36689, 10, -4 }, { -42708, 10, -4 }, { -11767, 10, -4 }, { -35801, 10, -4 }, { -23339, 10, -4 }, { 12414, 10, -4 }, { 35231, 10, -4 }, { 42097, 10, -4 }, { 41874, 10, -4 }, { 62841, 10, -4 }, { 56001, 10, -4 }, { 55778, 10, -4 }, { 77706, 10, -4 }, { -17798, 10, -4 }, { -36644, 10, -4 }, { -4325, 10, -3 }, { -46611, 10, -4 }, { -2478, 10, -4 }, { -1997, 10, -4 }, { -44904, 10, -4 }, { -23775, 10, -4 }, { 16876, 10, -4 }, { 36865, 10, -4 }, { 37168, 10, -4 }, { 61392, 10, -4 }, { 61009, 10, -4 }, { 82287, 10, -4 }, { 81303, 10, -4 }, { 81141, 10, -4 } }, y { { 47666, 10, -4 }, { -19678, 10, -4 }, { -29216, 10, -4 }, { 17655, 10, -4 }, { 2097, 10, -4 }, { -2229, 10, -3 }, { -4609, 10, -4 }, { -10753, 10, -4 }, { 3891, 10, -4 }, { -14628, 10, -4 }, { -19136, 10, -4 }, { 9688, 10, -4 }, { 1163, 10, -3 }, { -23562, 10, -4 }, { 23225, 10, -4 }, { 25167, 10, -4 }, { 30964, 10, -4 }, { 6247, 10, -4 }, { -4741, 10, -4 }, { -16564, 10, -4 }, { 6957, 10, -4 }, { -4998, 10, -4 }, { -16694, 10, -4 }, { 6827, 10, -4 }, { -5145, 10, -4 }, { -14189, 10, -4 }, { -22877, 10, -4 }, { -6608, 10, -4 }, { 7498, 10, -4 }, { 28371, 10, -4 }, { -7767, 10, -4 }, { 31066, 10, -4 }, { -2813, 10, -3 }, { -13515, 10, -4 }, { -25727, 10, -4 }, { 16494, 10, -4 }, { -25967, 10, -4 }, { 16001, 10, -4 }, { -2825, 10, -4 }, { -1494, 10, -3 }, { 2198, 10, -4 } }, z { { 6039, 10, -4 }, { -651, 10, -3 }, { 14578, 10, -4 }, { 2146, 10, -4 }, { -2897, 10, -4 }, { 12763, 10, -4 }, { -2651, 10, -4 }, { -7989, 10, -4 }, { -446, 10, -3 }, { -15862, 10, -4 }, { 4035, 10, -4 }, { -2079, 10, -4 }, { -3596, 10, -4 }, { 5027, 10, -4 }, { 1166, 10, -4 }, { -351, 10, -4 }, { 203, 10, -3 }, { -817, 10, -4 }, { -1517, 10, -4 }, { -3731, 10, -4 }, { 1781, 10, -4 }, { 698, 10, -4 }, { -2615, 10, -4 }, { 2897, 10, -4 }, { 1914, 10, -4 }, { -13819, 10, -4 }, { -22748, 10, -4 }, { -21885, 10, -4 }, { -5096, 10, -4 }, { 3134, 10, -4 }, { -4976, 10, -4 }, { 346, 10, -4 }, { 20113, 10, -4 }, { -5103, 10, -4 }, { -632, 10, -3 }, { 3631, 10, -4 }, { -4364, 10, -4 }, { 547, 10, -3 }, { -7751, 10, -4 }, { 5243, 10, -4 }, { 9281, 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 "0091C05500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 786147, 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 { 45723, 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 { "10411042 1 18268145538940587759", "10595046 47 18409729552602179460", "11014199 57 18335425681351255892", "11101153 10 18336832013111618316", "11315181 36 18040152937802760630", "11545043 162 18201994418177016352", "11809386 21 18261948566377604650", "12107183 9 17617654359343092626", "12616971 3 17240776047249067292", "12760667 363 18410292553736752511", "12788726 201 18335974324683633907", "13009979 54 18261683648183841804", "13140716 1 18412552037305082489", "13583140 156 17703780402137284452", "13631057 29 18408601478772050010", "14251740 79 17748826353865834475", "14461889 52 18342727530451345314", "14508225 48 18339066181926122805", "14565420 104 17050790131653553257", "14790565 3 17546729253201670313", "14844126 61 18413386540686355987", "14866123 147 18410578349713989067", "15042514 8 18410299099477979617", "15131766 46 16012170866219010061", "15927050 60 18124032322186207343", "16087824 20 18340765933241760077", "17492 89 18337392737859789308", "17844677 252 18341615932368931380", "18927931 339 18343584044559043447", "20101258 96 18343020025354495929", "21033648 29 17560219372264014888", "21130935 74 18338508631506228298", "21236236 1 18411418397428926234", "2303208 19 17632304445898503934", "23081809 10 18041000610360995630", "23559900 14 18339348742970279081", "3004659 81 17895468240947037166", "329604 57 18335143141559369422", "335352 9 18411414004416088661", "3418910 222 18262807388687894644", "3610482 184 18043554762470745452", "4073 2 18337112272749194794", "4214541 1 18340484470194662340", "484985 159 17967258619954059043", "497634 4 18113617889370254460", "5104073 3 18342734092760232736", "5309563 4 18266742574698972563", "5364581 5 18200014253681373528", "5969126 39 18272921744062526789", "59755656 520 18192142699455955397", "6431902 208 18410290341543868966", "77188 2 18195246839887776181", "7970288 3 18194963169803313519", "9709674 26 18128539267033880710" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48381, 10, -2 }, { 1539, 10, -2 }, { 414, 10, -2 }, { 93, 10, -2 }, { 3053, 10, -2 }, { 349, 10, -2 }, { 2, 10, -2 }, { -712, 10, -2 }, { 42, 10, -2 }, { -804, 10, -2 }, { 117, 10, -2 }, { -103, 10, -2 }, { -56, 10, -2 }, { 59, 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 { 1041347, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2669, 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, 31, 29, 21, 16, 34, 11, 30, 26, 22, 23, 17, 25, 2, 33, 32, 13, 3, 28, 8, 27, 18, 24, 15, 7, 35, 12, 6, 4, 14, 10, 5, 9, 20, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.18", "10 0.28", "11 0.39", "12 0.12", "13 -0.15", "14 0.72", "15 -0.15", "16 -0.15", "17 0.18", "18 0.69", "19 0.12", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "29 0.15", "3 -0.57", "30 0.15", "31 0.37", "32 0.15", "33 0.4", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.55", "6 -0.85", "7 -0.55", "8 0.2", "9 -0.14" } }, { 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 { 56, 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 donor", "5 2 8 10 11 14 rings", "6 19 20 21 22 23 24 rings", "6 9 12 13 15 16 17 rings" } } }, count { heavy-atom 25, 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 12 } } }