PC-Compounds ::= { { id { id cid 60219816 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 15, 6, 9, 11, 8, 15, 31, 12, 13, 34, 10, 11, 7, 25, 26, 8, 27, 28, 29, 30, 10, 16, 18, 32, 15, 17, 14, 20, 17, 21, 19, 33, 35, 22, 36, 22, 37, 23, 38, 24, 39, 40, 24, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -12214, 10, -4 }, { 34679, 10, -4 }, { -5937, 10, -4 }, { -3428, 10, -3 }, { 562, 10, -2 }, { 21869, 10, -4 }, { 18351, 10, -4 }, { 5627, 10, -4 }, { 36255, 10, -4 }, { 49772, 10, -4 }, { 46865, 10, -4 }, { -25341, 10, -4 }, { -43628, 10, -4 }, { -40466, 10, -4 }, { -14415, 10, -4 }, { 2729, 10, -3 }, { -28906, 10, -4 }, { 54819, 10, -4 }, { 32485, 10, -4 }, { -5453, 10, -3 }, { -48568, 10, -4 }, { 46001, 10, -4 }, { -62422, 10, -4 }, { -59505, 10, -4 }, { 14259, 10, -4 }, { 23452, 10, -4 }, { 26654, 10, -4 }, { 17204, 10, -4 }, { 3765, 10, -4 }, { 6686, 10, -4 }, { -7845, 10, -4 }, { 48336, 10, -4 }, { 16793, 10, -4 }, { -34076, 10, -4 }, { -23922, 10, -4 }, { 65304, 10, -4 }, { 25867, 10, -4 }, { -56808, 10, -4 }, { -4641, 10, -3 }, { 49743, 10, -4 }, { -70965, 10, -4 }, { -65788, 10, -4 } }, y { { 18215, 10, -4 }, { 7019, 10, -4 }, { 22485, 10, -4 }, { 2438, 10, -4 }, { 1918, 10, -4 }, { 1485, 10, -3 }, { 22268, 10, -4 }, { 30576, 10, -4 }, { -5023, 10, -4 }, { -7994, 10, -4 }, { 1075, 10, -3 }, { 8672, 10, -4 }, { -4436, 10, -4 }, { -2461, 10, -4 }, { 16615, 10, -4 }, { -13317, 10, -4 }, { 5828, 10, -4 }, { -19906, 10, -4 }, { -25133, 10, -4 }, { -12172, 10, -4 }, { -8489, 10, -4 }, { -28388, 10, -4 }, { -18058, 10, -4 }, { -16258, 10, -4 }, { 7518, 10, -4 }, { 21778, 10, -4 }, { 28872, 10, -4 }, { 15078, 10, -4 }, { 35973, 10, -4 }, { 37964, 10, -4 }, { 20988, 10, -4 }, { 19955, 10, -4 }, { -1082, 10, -3 }, { 2806, 10, -4 }, { 9204, 10, -4 }, { -22526, 10, -4 }, { -31907, 10, -4 }, { -13578, 10, -4 }, { -7169, 10, -4 }, { -37643, 10, -4 }, { -24131, 10, -4 }, { -20934, 10, -4 } }, z { { 2118, 10, -3 }, { -7844, 10, -4 }, { -731, 10, -4 }, { 12543, 10, -4 }, { -10041, 10, -4 }, { -924, 10, -3 }, { 3696, 10, -4 }, { 2384, 10, -4 }, { -1475, 10, -4 }, { -2986, 10, -4 }, { -12792, 10, -4 }, { 4256, 10, -4 }, { 5134, 10, -4 }, { -8325, 10, -4 }, { 8908, 10, -4 }, { 527, 10, -3 }, { -8726, 10, -4 }, { 2496, 10, -4 }, { 10662, 10, -4 }, { 9274, 10, -4 }, { -18151, 10, -4 }, { 9312, 10, -4 }, { -649, 10, -4 }, { -14157, 10, -4 }, { -12116, 10, -4 }, { -17577, 10, -4 }, { 6484, 10, -4 }, { 11898, 10, -4 }, { 1173, 10, -3 }, { -563, 10, -3 }, { -10581, 10, -4 }, { -18274, 10, -4 }, { 6324, 10, -4 }, { 22643, 10, -4 }, { -17711, 10, -4 }, { 1501, 10, -4 }, { 16003, 10, -4 }, { 19786, 10, -4 }, { -28714, 10, -4 }, { 13612, 10, -4 }, { 223, 10, -3 }, { -21691, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396E1A800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 374319, 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 { 4587, 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 { "10074138 170 16915395294745560921", "10319926 262 15123519133506007571", "10447042 23 18334013887314782124", "10622 236 18044646500007612970", "10928967 22 18059844056715877751", "11069576 57 18260832553791776822", "12166972 35 18186523202362023814", "12596602 18 17775006799543931328", "12633257 1 15338539618195068601", "13955234 65 18054788656965482617", "14480069 147 18260834782663421787", "14705955 166 14620532081392210675", "14767858 380 18263379100289554572", "14931854 50 18187372012860141486", "15019793 15 17763463220512836843", "15163728 17 12757427211874687297", "15183329 4 16370716020067772525", "15348495 7 12823296822942743613", "15537594 2 18341615957379034814", "16992828 155 12408213711832024926", "17134984 74 18188207727232632634", "17492 89 18194121807564275374", "17857418 61 18342176678608192173", "19315092 285 18272928302826092024", "19319366 153 18265052625532270724", "20028762 73 17775005716885476454", "20567600 247 18337951307136622071", "21315764 119 17675918799185680799", "21585483 132 17914035758958665127", "21703447 108 18200304536871448336", "235170 7 16950562181568290692", "23559900 14 17822572828160801101", "2838139 119 12685087116061840021", "314194 84 18410298016380953402", "329604 57 18335139774009830962", "345986 75 17989489628101697569", "34797466 226 16371010766999589957", "351380 3 18202286922154852925", "3729539 64 18259699000242669707", "397830 11 10879713252024248653", "4098825 35 17967531247324363837", "439807 62 18333731321501014455", "44062 13 18336823070699304309", "46194498 28 16950853633780702805", "463206 1 18336831982355250459", "5104073 3 16628848494655804747", "5283384 97 18407758140289341254", "6058803 2 18047206159357256964", "6431902 208 18334859389764961490", "6669772 16 18122619720011177760", "6697151 62 17845636158707306777", "7970288 3 18342173353903332175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46812, 10, -2 }, { 1646, 10, -2 }, { 313, 10, -2 }, { 146, 10, -2 }, { 635, 10, -2 }, { 33, 10, -2 }, { 1, 10, -2 }, { -1268, 10, -2 }, { 393, 10, -2 }, { -258, 10, -2 }, { -88, 10, -2 }, { 104, 10, -2 }, { 7, 10, -2 }, { -218, 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 { 1030843, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 147, 109, 116, 62, 46, 77, 159, 24, 36, 145, 128, 66, 155, 18, 71, 64, 53, 74, 13, 114, 21, 35, 146, 89, 123, 111, 106, 75, 98, 104, 48, 121, 22, 59, 54, 81, 19, 115, 110, 136, 93, 158, 83, 126, 105, 27, 150, 85, 11, 124, 55, 152, 67, 80, 72, 76, 38, 90, 58, 112, 42, 49, 82, 127, 113, 39, 91, 34, 51, 4, 25, 63, 8, 94, 31, 65, 101, 10, 86, 28, 12, 37, 92, 118, 122, 50, 99, 120, 9, 142, 47, 32, 68, 88, 139, 84, 44, 7, 14, 73, 43, 56, 41, 107, 30, 103, 20, 40, 138, 23, 87, 119, 157, 144, 79, 131, 102, 95, 125, 140, 45, 108, 16, 33, 130, 135, 70, 149, 154, 60, 17, 61, 133, 57, 52, 5, 132, 100, 134, 29, 151, 153, 117, 3, 141, 143, 78, 15, 69, 97, 148, 156, 137, 6, 26, 129, 2, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 0.23", "11 0.04", "12 -0.24", "13 -0.15", "15 0.71", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.73", "31 0.37", "32 0.15", "33 0.15", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 0.26", "8 0.3", "9 -0.15" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 3 donor", "1 4 cation", "1 4 donor", "3 2 5 11 cation", "5 2 5 9 10 11 rings", "5 4 12 13 14 17 rings", "6 13 14 20 21 23 24 rings", "6 9 10 16 18 19 22 rings" } } }, count { heavy-atom 24, 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 11 } } }