PC-Compound ::= { id { id cid 6620376 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 19, 22, 14, 23, 7, 10, 12, 11, 14, 39, 18, 23, 46, 8, 11, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 36, 13, 37, 38, 40, 41, 42, 15, 16, 17, 18, 43, 20, 44, 19, 20, 45, 22, 23, 24, 25, 26, 47, 27, 48, 27, 49, 50 }, order { single, single, double, 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, single, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 28, 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 }, conformers { { x { { 36937, 10, -4 }, { -2108, 10, -3 }, { 50282, 10, -4 }, { -63307, 10, -4 }, { -258, 10, -2 }, { 29334, 10, -4 }, { -49421, 10, -4 }, { -4947, 10, -3 }, { -63948, 10, -4 }, { -71473, 10, -4 }, { -39206, 10, -4 }, { -6691, 10, -3 }, { -81303, 10, -4 }, { -17448, 10, -4 }, { -413, 10, -3 }, { 6462, 10, -4 }, { -1929, 10, -4 }, { 19458, 10, -4 }, { 21568, 10, -4 }, { 10815, 10, -4 }, { 49408, 10, -4 }, { 47554, 10, -4 }, { 43058, 10, -4 }, { 58158, 10, -4 }, { 54445, 10, -4 }, { 64901, 10, -4 }, { 63046, 10, -4 }, { -47124, 10, -4 }, { -4281, 10, -3 }, { -46268, 10, -4 }, { -67813, 10, -4 }, { -64876, 10, -4 }, { -81642, 10, -4 }, { -72034, 10, -4 }, { -39428, 10, -4 }, { -41248, 10, -4 }, { -65305, 10, -4 }, { -60587, 10, -4 }, { -22422, 10, -4 }, { -83421, 10, -4 }, { -88407, 10, -4 }, { -83283, 10, -4 }, { 4708, 10, -4 }, { -9904, 10, -4 }, { 1218, 10, -3 }, { 25706, 10, -4 }, { 59774, 10, -4 }, { 53199, 10, -4 }, { 71612, 10, -4 }, { 68304, 10, -4 } }, y { { 14539, 10, -4 }, { -17978, 10, -4 }, { -24917, 10, -4 }, { -224, 10, -4 }, { 2305, 10, -4 }, { -15984, 10, -4 }, { 2264, 10, -4 }, { 17238, 10, -4 }, { 20591, 10, -4 }, { 7448, 10, -4 }, { -1219, 10, -4 }, { -14352, 10, -4 }, { -16432, 10, -4 }, { -6525, 10, -4 }, { -1601, 10, -4 }, { -10544, 10, -4 }, { 12025, 10, -4 }, { -5986, 10, -4 }, { 7732, 10, -4 }, { 16658, 10, -4 }, { -4576, 10, -4 }, { 897, 10, -3 }, { -15557, 10, -4 }, { -84, 10, -2 }, { 18576, 10, -4 }, { 1226, 10, -4 }, { 14721, 10, -4 }, { -3202, 10, -4 }, { 19541, 10, -4 }, { 23316, 10, -4 }, { 27969, 10, -4 }, { 2483, 10, -3 }, { 9224, 10, -4 }, { 2574, 10, -4 }, { -11915, 10, -4 }, { 4224, 10, -4 }, { -1889, 10, -3 }, { -19803, 10, -4 }, { 11403, 10, -4 }, { -11527, 10, -4 }, { -12733, 10, -4 }, { -2713, 10, -3 }, { -21219, 10, -4 }, { 19366, 10, -4 }, { 27334, 10, -4 }, { -25271, 10, -4 }, { -18899, 10, -4 }, { 29194, 10, -4 }, { -1814, 10, -4 }, { 22253, 10, -4 } }, z { { -14857, 10, -4 }, { -2524, 10, -4 }, { -10098, 10, -4 }, { 4833, 10, -4 }, { 737, 10, -3 }, { -8336, 10, -4 }, { 713, 10, -4 }, { -2438, 10, -4 }, { -5852, 10, -4 }, { -4605, 10, -4 }, { 11465, 10, -4 }, { 4751, 10, -4 }, { 8987, 10, -4 }, { 489, 10, -4 }, { -2647, 10, -4 }, { -4151, 10, -4 }, { -4198, 10, -4 }, { -6957, 10, -4 }, { -8931, 10, -4 }, { -7442, 10, -4 }, { 101, 10, -3 }, { -1825, 10, -4 }, { -6607, 10, -4 }, { 11307, 10, -4 }, { 5728, 10, -4 }, { 18805, 10, -4 }, { 16012, 10, -4 }, { -855, 10, -3 }, { -10828, 10, -4 }, { 6112, 10, -4 }, { 1278, 10, -4 }, { -15902, 10, -4 }, { -968, 10, -4 }, { -14426, 10, -4 }, { 138, 10, -2 }, { 20759, 10, -4 }, { -511, 10, -3 }, { 11847, 10, -4 }, { 10315, 10, -4 }, { 18551, 10, -4 }, { 1528, 10, -4 }, { 10267, 10, -4 }, { -2883, 10, -4 }, { -3522, 10, -4 }, { -906, 10, -3 }, { -10386, 10, -4 }, { 13647, 10, -4 }, { 3707, 10, -4 }, { 26784, 10, -4 }, { 21806, 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 "006504D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 808935, 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 { 45686, 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 { "10 15 18409728503907505344", "10165383 225 18130506427651069616", "11719270 70 18409168809439411687", "11796584 16 15575011567318007490", "12166972 35 18411145753306383609", "125118 31 18341896255651205409", "12516196 113 18272373074807039273", "13073987 5 18201445744557782121", "13533116 47 17988366971011188070", "13692114 37 17604150427639707611", "13782708 43 17167867486855904635", "13835254 42 17774732956703552648", "13914758 101 17022896844674697813", "14170010 4 18341897402375363501", "14251764 18 17894350007482939004", "14347424 109 17749103414149141552", "14461889 52 18411138073319328811", "15142383 8 17095517375258912636", "15183329 4 17022906739783365185", "15352257 5 10737294528174229689", "15419008 42 18119519943439820063", "15419008 91 18335968801656891061", "1577012 14 17749119898006654093", "1979834 28 18342741810805998206", "20157964 124 17988925557256588030", "20511986 3 18202271511580437151", "20567600 234 18131067156135714816", "21130935 74 18342463604025651659", "21315759 40 15936128586581582899", "21792934 111 18338508638951001880", "21859007 373 18041830702083824533", "220451 1 12751243584439516309", "22149856 69 18200049373528128121", "23081809 10 16877953741148241831", "23522609 53 14129924456928927823", "3004659 81 17894642439401081628", "3383291 50 18040722498033137403", "34797466 226 16200159806563747244", "4072396 5 18409448090098881684", "4073 2 17677342730408777523", "4325135 7 13254793542798212289", "4340502 62 18202283615199080382", "465052 167 12251900374516575376", "5104073 3 18341901731960789873", "6441014 3 17258783620703464966" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53282, 10, -2 }, { 2265, 10, -2 }, { 216, 10, -2 }, { 129, 10, -2 }, { 2653, 10, -2 }, { 4, 10, -2 }, { 29, 10, -2 }, { 71, 10, -2 }, { 756, 10, -2 }, { 6, 10, -2 }, { -42, 10, -2 }, { -209, 10, -2 }, { -5, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 113841, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2959, 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, 106, 119, 94, 126, 51, 5, 69, 22, 36, 28, 117, 67, 127, 103, 125, 91, 79, 53, 17, 48, 83, 70, 89, 30, 8, 43, 115, 122, 92, 78, 96, 114, 93, 121, 112, 35, 14, 101, 90, 40, 88, 9, 20, 105, 44, 102, 11, 72, 18, 108, 124, 107, 23, 123, 116, 56, 63, 113, 38, 59, 97, 33, 120, 34, 26, 61, 104, 42, 111, 19, 60, 7, 85, 87, 71, 39, 47, 49, 6, 98, 52, 54, 15, 16, 75, 76, 95, 31, 25, 32, 100, 84, 86, 118, 45, 66, 110, 73, 24, 74, 27, 13, 109, 50, 3, 82, 99, 129, 55, 62, 77, 128, 46, 130, 81, 57, 10, 65, 21, 64, 58, 68, 4, 80, 2, 12, 37, 29, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "33", "1 -0.2", "10 0.27", "11 0.3", "12 0.27", "14 0.54", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 0.1", "2 -0.57", "20 -0.15", "21 0.09", "22 0.1", "23 0.54", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "39 0.37", "4 -0.81", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "6 -0.55", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 64, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "5 4 7 8 9 10 rings", "6 15 16 17 18 19 20 rings", "6 21 22 24 25 26 27 rings", "7 1 6 18 19 21 22 23 rings" } } }, count { heavy-atom 27, 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 4 } }