PC-Compounds ::= { { id { id cid 62307 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 13, 7, 8, 9, 4, 12, 13, 5, 6, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 10, 11, 35, 14, 36, 37, 38, 39, 40, 15, 16, 17, 18, 19, 20, 41, 21, 42, 43, 44, 45, 22, 46, 23, 47, 24, 48, 24, 49, 25, 50, 25, 51, 52, 53 }, 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, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 11, below 35, 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 }, conformers { { x { { 35654, 10, -4 }, { -9214, 10, -4 }, { 31666, 10, -4 }, { 1771, 10, -3 }, { 13612, 10, -4 }, { 8946, 10, -4 }, { -1403, 10, -4 }, { -5916, 10, -4 }, { -23538, 10, -4 }, { -31506, 10, -4 }, { -26446, 10, -4 }, { 37565, 10, -4 }, { 39493, 10, -4 }, { -46474, 10, -4 }, { 43855, 10, -4 }, { 36362, 10, -4 }, { 54061, 10, -4 }, { -53307, 10, -4 }, { -53106, 10, -4 }, { 49477, 10, -4 }, { 41983, 10, -4 }, { -67135, 10, -4 }, { -66933, 10, -4 }, { 4854, 10, -3 }, { -73947, 10, -4 }, { 16219, 10, -4 }, { 19067, 10, -4 }, { 15684, 10, -4 }, { 11017, 10, -4 }, { 11183, 10, -4 }, { -3132, 10, -4 }, { -3836, 10, -4 }, { -8653, 10, -4 }, { -10879, 10, -4 }, { -26415, 10, -4 }, { -28741, 10, -4 }, { -29521, 10, -4 }, { -22464, 10, -4 }, { -22611, 10, -4 }, { -37169, 10, -4 }, { 44628, 10, -4 }, { 31452, 10, -4 }, { 55137, 10, -4 }, { 59051, 10, -4 }, { 59067, 10, -4 }, { -48125, 10, -4 }, { -47739, 10, -4 }, { 54594, 10, -4 }, { 41294, 10, -4 }, { -72599, 10, -4 }, { -72238, 10, -4 }, { 52929, 10, -4 }, { -84713, 10, -4 } }, y { { -33199, 10, -4 }, { 1048, 10, -4 }, { -9811, 10, -4 }, { -10291, 10, -4 }, { 217, 10, -3 }, { -11814, 10, -4 }, { 2198, 10, -4 }, { -11313, 10, -4 }, { 1604, 10, -4 }, { 322, 10, -4 }, { 14681, 10, -4 }, { 3336, 10, -4 }, { -2151, 10, -3 }, { 382, 10, -4 }, { 9454, 10, -4 }, { 8586, 10, -4 }, { -19086, 10, -4 }, { 12436, 10, -4 }, { -11618, 10, -4 }, { 2201, 10, -3 }, { 21141, 10, -4 }, { 12492, 10, -4 }, { -11563, 10, -4 }, { 27853, 10, -4 }, { 492, 10, -4 }, { -19138, 10, -4 }, { 2666, 10, -4 }, { 11442, 10, -4 }, { -3872, 10, -4 }, { -21286, 10, -4 }, { 1168, 10, -3 }, { -5916, 10, -4 }, { -20198, 10, -4 }, { -11971, 10, -4 }, { -6686, 10, -4 }, { 8356, 10, -4 }, { -9032, 10, -4 }, { 14819, 10, -4 }, { 23389, 10, -4 }, { 16196, 10, -4 }, { 4901, 10, -4 }, { 3345, 10, -4 }, { -13451, 10, -4 }, { -13945, 10, -4 }, { -28724, 10, -4 }, { 21837, 10, -4 }, { -21059, 10, -4 }, { 27229, 10, -4 }, { 25671, 10, -4 }, { 21876, 10, -4 }, { -20906, 10, -4 }, { 37623, 10, -4 }, { 535, 10, -4 } }, z { { -26, 10, -3 }, { -3445, 10, -4 }, { -1476, 10, -4 }, { -506, 10, -3 }, { -12915, 10, -4 }, { 7369, 10, -4 }, { -15839, 10, -4 }, { 3783, 10, -4 }, { -6356, 10, -4 }, { 6755, 10, -4 }, { -13723, 10, -4 }, { 944, 10, -4 }, { 632, 10, -4 }, { 4765, 10, -4 }, { -9486, 10, -4 }, { 13465, 10, -4 }, { 3853, 10, -4 }, { 4989, 10, -4 }, { 2755, 10, -4 }, { -7176, 10, -4 }, { 15775, 10, -4 }, { 3156, 10, -4 }, { 92, 10, -3 }, { 5454, 10, -4 }, { 1121, 10, -4 }, { -11393, 10, -4 }, { -22419, 10, -4 }, { -7435, 10, -4 }, { 14633, 10, -4 }, { 12431, 10, -4 }, { -20998, 10, -4 }, { -22824, 10, -4 }, { -2053, 10, -4 }, { 13486, 10, -4 }, { -12983, 10, -4 }, { 13723, 10, -4 }, { 12061, 10, -4 }, { -23914, 10, -4 }, { -8284, 10, -4 }, { -15198, 10, -4 }, { -19304, 10, -4 }, { 21587, 10, -4 }, { 13151, 10, -4 }, { -4395, 10, -4 }, { 5263, 10, -4 }, { 6652, 10, -4 }, { 2547, 10, -4 }, { -15209, 10, -4 }, { 25622, 10, -4 }, { 3332, 10, -4 }, { -673, 10, -4 }, { 7257, 10, -4 }, { -305, 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 "0000F36300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 918464, 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 { 25373, 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 { "10162869 55 18200858635144412639", "10165383 225 18335707200147584052", "10554248 39 17631728249970731189", "10595046 47 18342459249118178347", "10670039 82 15625679248800399888", "11719270 70 13623522459796944833", "11991303 11 15985098657087710981", "12236239 1 18410014326045273079", "12403259 415 18041273279499644108", "125118 31 18412264996230286345", "12516196 113 18186803600040505525", "12596602 18 18412265034820967571", "12616971 3 17703496731930963588", "12730499 353 18412268367446765066", "12788726 201 17060349499870225313", "13533116 47 18410577253711539602", "13673619 4 17969788471639779694", "13878862 14 18340187618865916628", "13955234 65 18410849946181795586", "14251732 16 18341332292680925391", "14461889 52 18262238944721559875", "14528608 73 18060421343480635529", "14565420 104 18267015232402853856", "15183329 4 11025793181094328751", "15348495 7 18410292510676011171", "15475509 35 17023731322529171058", "15880784 105 18410296895937944659", "17349148 13 16081091454940548967", "17844677 252 18339647737397866129", "18222031 100 16443068283184917559", "20157964 124 18411984662981114202", "20511986 3 18260820498155823015", "20567600 234 18188490289047104677", "21049683 271 18262524676997291254", "21130935 74 18408046195984410675", "21315764 268 18410571752222651125", "21344244 78 18059000671985061090", "21641784 216 15697733544672391817", "21792934 111 18337379457921487657", "22079108 93 18341047514389106453", "22149856 69 18114762473112704793", "22956985 138 14853825277473060418", "23081809 10 18060418006865871063", "23559900 14 17749686128840270214", "3178227 256 18410570648917319946", "3663271 9 18342462543511023491", "394071 54 17240493549485097548", "4072396 5 16008743624023841195", "4073 2 18188215402745483339", "4325135 7 18341051899777588613", "44555599 121 18130235839836615673", "5104073 3 18261383391441505665", "5912855 24 17987225806479976375", "960060 61 11455892503006176840", "9849439 229 18053657260259948464" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 1818, 10, -2 }, { 256, 10, -2 }, { 122, 10, -2 }, { 2514, 10, -2 }, { 43, 10, -2 }, { -11, 10, -2 }, { -297, 10, -2 }, { 33, 10, -1 }, { -487, 10, -2 }, { 35, 10, -2 }, { -75, 10, -2 }, { -49, 10, -2 }, { 47, 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 { 1052993, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2774, 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 { 2, 61, 182, 121, 63, 169, 34, 168, 59, 122, 40, 57, 89, 41, 172, 47, 96, 30, 32, 69, 166, 114, 156, 100, 90, 146, 23, 97, 153, 119, 18, 98, 62, 11, 48, 68, 127, 88, 175, 60, 125, 162, 149, 133, 55, 135, 170, 157, 43, 180, 14, 45, 123, 67, 39, 106, 136, 132, 93, 91, 84, 99, 92, 25, 184, 26, 164, 138, 36, 141, 154, 158, 178, 95, 85, 147, 16, 177, 112, 101, 46, 167, 140, 109, 171, 78, 65, 155, 107, 151, 44, 49, 42, 79, 143, 53, 103, 128, 111, 173, 38, 117, 181, 104, 120, 160, 108, 75, 129, 12, 110, 126, 15, 161, 142, 113, 54, 137, 74, 124, 33, 35, 179, 64, 19, 76, 174, 145, 150, 24, 152, 130, 159, 22, 102, 20, 71, 80, 37, 183, 86, 77, 134, 83, 9, 148, 144, 58, 118, 28, 81, 87, 176, 82, 3, 105, 27, 21, 139, 66, 8, 165, 115, 5, 73, 72, 56, 131, 163, 10, 4, 31, 29, 17, 1, 94, 70, 116, 51, 6, 52, 13, 50, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.14", "12 0.12", "13 0.57", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.06", "18 -0.15", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.48", "4 0.3", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "7 0.27", "8 0.27", "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 { 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 { "5", "1 1 acceptor", "1 2 cation", "6 12 15 16 20 21 24 rings", "6 14 18 19 22 23 25 rings", "6 2 4 5 6 7 8 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 1 } } }