PC-Compounds ::= { { id { id cid 57201152 }, 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 }, element { s, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 30 }, aid2 { 17, 18, 14, 16, 11, 27, 30, 27, 17, 19, 10, 11, 13, 10, 12, 15, 11, 20, 21, 31, 27, 32, 33, 22, 34, 23, 24, 22, 37, 17, 35, 36, 19, 25, 26, 23, 38, 24, 39, 40, 41, 42, 28, 43, 29, 44, 29, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, double, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 46473, 10, -4 }, { 21607, 10, -4 }, { -3285, 10, -3 }, { -47949, 10, -4 }, { -45288, 10, -4 }, { 54107, 10, -4 }, { -42767, 10, -4 }, { -5305, 10, -3 }, { -17224, 10, -4 }, { -41874, 10, -4 }, { -30809, 10, -4 }, { -52099, 10, -4 }, { -54835, 10, -4 }, { 8828, 10, -4 }, { -65118, 10, -4 }, { 30255, 10, -4 }, { 43772, 10, -4 }, { 62984, 10, -4 }, { 65203, 10, -4 }, { -13248, 10, -4 }, { -8171, 10, -4 }, { -66009, 10, -4 }, { -223, 10, -4 }, { 4855, 10, -4 }, { 73234, 10, -4 }, { 78149, 10, -4 }, { -4804, 10, -3 }, { 85953, 10, -4 }, { 884, 10, -2 }, { -44266, 10, -4 }, { -32562, 10, -4 }, { -44791, 10, -4 }, { -61784, 10, -4 }, { -55715, 10, -4 }, { 26399, 10, -4 }, { 31253, 10, -4 }, { -73891, 10, -4 }, { -20174, 10, -4 }, { -11168, 10, -4 }, { -75402, 10, -4 }, { 2821, 10, -4 }, { 11309, 10, -4 }, { 71396, 10, -4 }, { 80173, 10, -4 }, { 94028, 10, -4 }, { 98357, 10, -4 }, { -44588, 10, -4 }, { -34086, 10, -4 }, { -51359, 10, -4 } }, y { { -13963, 10, -4 }, { 5375, 10, -4 }, { 37317, 10, -4 }, { -41694, 10, -4 }, { -26734, 10, -4 }, { 10232, 10, -4 }, { 16172, 10, -4 }, { -5137, 10, -4 }, { 20019, 10, -4 }, { 3206, 10, -4 }, { 25127, 10, -4 }, { -19011, 10, -4 }, { 20793, 10, -4 }, { 10195, 10, -4 }, { -518, 10, -4 }, { 823, 10, -3 }, { 2879, 10, -4 }, { -1154, 10, -3 }, { 2104, 10, -4 }, { 12727, 10, -4 }, { 224, 10, -2 }, { 12448, 10, -4 }, { 7815, 10, -4 }, { 17487, 10, -4 }, { -21028, 10, -4 }, { 6374, 10, -4 }, { -29275, 10, -4 }, { -16536, 10, -4 }, { -3017, 10, -4 }, { -52446, 10, -4 }, { -494, 10, -4 }, { -19334, 10, -4 }, { -22005, 10, -4 }, { 30844, 10, -4 }, { 3739, 10, -4 }, { 19088, 10, -4 }, { -6928, 10, -4 }, { 10827, 10, -4 }, { 28047, 10, -4 }, { 16038, 10, -4 }, { 2147, 10, -4 }, { 19698, 10, -4 }, { -31599, 10, -4 }, { 16912, 10, -4 }, { -23716, 10, -4 }, { 292, 10, -4 }, { -61737, 10, -4 }, { -50978, 10, -4 }, { -53205, 10, -4 } }, z { { 6281, 10, -4 }, { -3233, 10, -4 }, { 1263, 10, -4 }, { 5621, 10, -4 }, { -11734, 10, -4 }, { 1643, 10, -4 }, { 26, 10, -4 }, { 491, 10, -3 }, { -653, 10, -4 }, { 5094, 10, -4 }, { 254, 10, -4 }, { 10308, 10, -4 }, { -5226, 10, -4 }, { -2382, 10, -4 }, { -344, 10, -4 }, { 7746, 10, -4 }, { 5021, 10, -4 }, { 1944, 10, -4 }, { -157, 10, -4 }, { -11861, 10, -4 }, { 9689, 10, -4 }, { -541, 10, -3 }, { -12725, 10, -4 }, { 8824, 10, -4 }, { 504, 10, -4 }, { -3828, 10, -4 }, { -86, 10, -4 }, { -3135, 10, -4 }, { -5278, 10, -4 }, { -3077, 10, -4 }, { 9311, 10, -4 }, { 1848, 10, -3 }, { 145, 10, -2 }, { -9265, 10, -4 }, { 16993, 10, -4 }, { 9043, 10, -4 }, { -572, 10, -4 }, { -20021, 10, -4 }, { 18482, 10, -4 }, { -9516, 10, -4 }, { -21482, 10, -4 }, { 17252, 10, -4 }, { 216, 10, -3 }, { -5527, 10, -4 }, { -4302, 10, -4 }, { -8103, 10, -4 }, { 2676, 10, -4 }, { -681, 10, -3 }, { -11373, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368D20000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 86715, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40671, 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 { "100830 39 18411138021905775658", "10299344 5 18335985277430447804", "10391435 84 18410564115628004128", "10462674 296 17769642432378379519", "11103572 155 18336827494568658814", "11135609 99 18409732893153072437", "11315181 36 18261115136706869953", "11475781 23 10737554004617944626", "11477941 20 16515680035541970341", "11497681 19 18261394515960417588", "11524674 6 17346874546778288215", "117089 54 18118970440966627371", "11763389 116 18131352981630285118", "11801155 225 18335693910913258818", "11963148 33 18261950757355043674", "12522641 126 18117561953892078052", "12522641 68 17173186726232146773", "12643181 29 18410011027272765971", "13165053 68 18192719071577406396", "13690498 29 18114177541100443789", "14178184 131 18201718500340114199", "14268113 111 18200882756346574478", "14344974 204 18199471132975188494", "14856354 85 18343021077658244605", "15352257 5 18413107239058146590", "15467298 65 18115014217762563906", "15728490 51 18408041827896558156", "17324776 126 17483940950572629943", "17492 89 17906168805006392251", "18608769 82 18411698786306509746", "19611394 137 18273216413052572744", "21133665 82 18337671911272079983", "21150785 3 17749112158644326064", "21424621 283 10952052251707584348", "21756936 100 9295288322928637729", "21781051 124 17775575230555831950", "23516275 137 17972896755929189059", "23559900 14 18337101354710876129", "23569943 247 14619680995221114876", "2838139 119 8646766677503321946", "335507 130 18040443191676897444", "395649 100 17967820474748679434", "397830 11 18199457930582719960", "4017518 198 18410568454405167103", "44426695 248 15984261983739968902", "445580 160 18412262830980504873", "44802255 64 17385994020150204573", "4625314 4 18335139774432175140", "5385378 56 14189297015972929220", "54039377 194 18040725796641217147", "54583773 228 18336835299262421852", "57527293 21 17913500301306318317", "58902169 19 17530973479625151820", "59521270 166 18115303363998711957", "6441014 3 17979073018403021555", "6691757 9 18342745071050673041", "68570916 9 18335426794169557964", "8863177 126 18271520996171248728", "999808 66 18202565068727172204" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59278, 10, -2 }, { 2605, 10, -2 }, { 445, 10, -2 }, { 96, 10, -2 }, { 4617, 10, -2 }, { 615, 10, -2 }, { 5, 10, -2 }, { 126, 10, -1 }, { 197, 10, -2 }, { -1058, 10, -2 }, { 4, 10, -2 }, { -33, 10, -2 }, { -4, 10, -2 }, { 32, 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 { 1284979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 325, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 102, 71, 82, 135, 86, 116, 104, 25, 47, 32, 119, 68, 77, 108, 35, 45, 88, 90, 92, 134, 156, 148, 72, 137, 59, 152, 145, 139, 53, 7, 151, 12, 34, 94, 10, 67, 28, 36, 132, 120, 107, 78, 79, 95, 40, 46, 74, 110, 113, 37, 2, 130, 98, 146, 123, 142, 138, 15, 33, 19, 154, 141, 111, 9, 150, 39, 8, 114, 24, 105, 87, 106, 57, 30, 149, 85, 103, 109, 52, 124, 96, 18, 20, 42, 29, 91, 5, 125, 51, 84, 126, 54, 153, 48, 155, 100, 43, 143, 101, 31, 26, 115, 93, 65, 129, 64, 16, 69, 121, 97, 70, 73, 133, 58, 136, 17, 128, 6, 122, 117, 147, 144, 11, 27, 140, 118, 61, 76, 60, 55, 22, 49, 50, 66, 81, 83, 131, 14, 38, 3, 127, 13, 21, 4, 80, 41, 99, 56, 112, 23, 44, 62, 75, 89 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.08", "10 -0.15", "11 0.4", "12 0.2", "13 -0.15", "14 0.08", "15 -0.15", "16 0.46", "17 0.2", "18 0.04", "19 0.23", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.66", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "31 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 0.09", "8 -0.14", "9 0.09" } }, { 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 { 8, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "5 1 6 17 18 19 rings", "6 18 19 25 26 28 29 rings", "6 7 8 10 13 15 22 rings", "6 9 14 20 21 23 24 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }