PC-Compounds ::= { { id { id cid 47825014 }, 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 { cl, o, o, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 21, 12, 13, 10, 11, 13, 12, 14, 35, 15, 19, 46, 8, 9, 12, 26, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 15, 16, 36, 37, 38, 39, 17, 40, 41, 18, 42, 43, 20, 44, 45, 21, 22, 47, 48, 49, 23, 24, 50, 25, 51, 25, 52, 53 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -57497, 10, -4 }, { 30592, 10, -4 }, { -13866, 10, -4 }, { 11, 10, -4 }, { 46841, 10, -4 }, { -36022, 10, -4 }, { 23702, 10, -4 }, { 21159, 10, -4 }, { 10789, 10, -4 }, { 12306, 10, -4 }, { 2114, 10, -4 }, { 33869, 10, -4 }, { -12384, 10, -4 }, { 5847, 10, -3 }, { -2456, 10, -3 }, { 63202, 10, -4 }, { 6703, 10, -3 }, { 72137, 10, -4 }, { -49183, 10, -4 }, { 7564, 10, -3 }, { -59928, 10, -4 }, { -5151, 10, -3 }, { -73, 10, -1 }, { -64583, 10, -4 }, { -75329, 10, -4 }, { 27849, 10, -4 }, { 30586, 10, -4 }, { 16146, 10, -4 }, { 4965, 10, -4 }, { 13, 10, -1 }, { 10042, 10, -4 }, { 17466, 10, -4 }, { 6688, 10, -4 }, { -7325, 10, -4 }, { 48435, 10, -4 }, { 66303, 10, -4 }, { 56024, 10, -4 }, { -24363, 10, -4 }, { -24356, 10, -4 }, { 71837, 10, -4 }, { 55301, 10, -4 }, { 58374, 10, -4 }, { 74777, 10, -4 }, { 81008, 10, -4 }, { 64501, 10, -4 }, { -34707, 10, -4 }, { 83469, 10, -4 }, { 66879, 10, -4 }, { 79286, 10, -4 }, { -4347, 10, -3 }, { -81485, 10, -4 }, { -66403, 10, -4 }, { -85507, 10, -4 } }, y { { 278, 10, -2 }, { -18244, 10, -4 }, { 18968, 10, -4 }, { 397, 10, -4 }, { -13565, 10, -4 }, { 643, 10, -3 }, { -11145, 10, -4 }, { 3962, 10, -4 }, { -19188, 10, -4 }, { 8305, 10, -4 }, { -14069, 10, -4 }, { -14797, 10, -4 }, { 6755, 10, -4 }, { -16273, 10, -4 }, { -2117, 10, -4 }, { -3784, 10, -4 }, { 7312, 10, -4 }, { 19702, 10, -4 }, { 1925, 10, -4 }, { 30881, 10, -4 }, { 1079, 10, -3 }, { -11753, 10, -4 }, { 5978, 10, -4 }, { -16567, 10, -4 }, { -7701, 10, -4 }, { -1385, 10, -3 }, { 955, 10, -3 }, { 6704, 10, -4 }, { -18459, 10, -4 }, { -29818, 10, -4 }, { 18978, 10, -4 }, { 6896, 10, -4 }, { -15945, 10, -4 }, { -19555, 10, -4 }, { -105, 10, -2 }, { -20083, 10, -4 }, { -24123, 10, -4 }, { -7618, 10, -4 }, { -8978, 10, -4 }, { -6368, 10, -4 }, { -188, 10, -4 }, { 10143, 10, -4 }, { 3676, 10, -4 }, { 17136, 10, -4 }, { 23292, 10, -4 }, { 16427, 10, -4 }, { 27721, 10, -4 }, { 3392, 10, -3 }, { 39633, 10, -4 }, { -1903, 10, -3 }, { 12751, 10, -4 }, { -27216, 10, -4 }, { -1145, 10, -3 } }, z { { -1648, 10, -4 }, { 10313, 10, -4 }, { -671, 10, -4 }, { 784, 10, -4 }, { -5688, 10, -4 }, { 181, 10, -4 }, { -11433, 10, -4 }, { -11289, 10, -4 }, { -9621, 10, -4 }, { 38, 10, -3 }, { 1887, 10, -4 }, { -1012, 10, -4 }, { 259, 10, -4 }, { 2451, 10, -4 }, { 865, 10, -4 }, { 9792, 10, -4 }, { -2, 10, -4 }, { 7349, 10, -4 }, { 859, 10, -4 }, { -2343, 10, -4 }, { 137, 10, -4 }, { 2296, 10, -4 }, { 853, 10, -4 }, { 301, 10, -3 }, { 2291, 10, -4 }, { -21239, 10, -4 }, { -10974, 10, -4 }, { -20663, 10, -4 }, { -18901, 10, -4 }, { -809, 10, -3 }, { -522, 10, -4 }, { 9946, 10, -4 }, { 11647, 10, -4 }, { 185, 10, -3 }, { -15241, 10, -4 }, { -4185, 10, -4 }, { 9687, 10, -4 }, { 10335, 10, -4 }, { -7669, 10, -4 }, { 16032, 10, -4 }, { 16498, 10, -4 }, { -6106, 10, -4 }, { -6864, 10, -4 }, { 13255, 10, -4 }, { 14349, 10, -4 }, { -969, 10, -4 }, { -931, 10, -3 }, { -8161, 10, -4 }, { 3125, 10, -4 }, { 2886, 10, -4 }, { 305, 10, -4 }, { 4125, 10, -4 }, { 2847, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02D9C07600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 496774, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40594, 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 18412261757154525258", "10835480 77 18341327782860295845", "10939801 23 18411698815759584926", "11315181 36 18202284694042720449", "11719270 70 18342739594017947638", "12236239 1 18260551078261067471", "125118 31 18341049631977321264", "12516196 113 18272653420228183665", "12592606 108 8430326740493545336", "13533116 47 17459185193185848770", "13899415 154 17132113550611339392", "14170010 4 18187367640646555788", "14251732 16 18411699880905887776", "14251764 18 18186239541268058039", "1454969 45 18273214213923458246", "14565420 104 18259979384661625954", "14849402 71 18342740770691436704", "15183329 4 13695872497698977754", "15419008 91 18041265600188225293", "15840311 113 18408044035673538836", "16120349 18 18410569617249339244", "17093844 174 18186520978544858089", "20567600 234 18409163329762300676", "21130935 74 18262238824267634299", "21521721 280 18131634495445693634", "22224240 67 18333448746643618906", "23559900 14 18413102875761783857", "24771293 8 18260832605115171636", "28498 318 8646777690047297602", "3004659 81 18187369805246795287", "3014965 18 8718830886286738088", "34797466 226 17846505829301483772", "4073 2 18333735732068729915", "4214541 1 18337676318161830701", "4340502 62 17603584115269776346", "444735 82 18335423487124010684", "4625314 4 18342177739634263710", "504579 68 10447636956344571393" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 48968, 10, -2 }, { 2452, 10, -2 }, { 264, 10, -2 }, { 87, 10, -2 }, { 2, 10, -2 }, { 142, 10, -2 }, { 7, 10, -2 }, { 911, 10, -2 }, { -387, 10, -2 }, { -239, 10, -2 }, { 1, 10, -1 }, { -81, 10, -2 }, { -16, 10, -2 }, { 47, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 986994, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 66, 58, 36, 99, 45, 18, 120, 122, 55, 80, 104, 123, 27, 71, 84, 20, 113, 69, 60, 33, 54, 114, 4, 79, 101, 81, 37, 117, 53, 106, 107, 115, 42, 25, 86, 92, 116, 57, 30, 43, 64, 14, 91, 121, 12, 105, 119, 6, 103, 82, 52, 7, 50, 88, 63, 16, 41, 95, 49, 85, 38, 56, 77, 15, 65, 21, 98, 35, 59, 67, 93, 34, 89, 19, 87, 3, 94, 51, 83, 96, 72, 75, 97, 61, 44, 5, 102, 9, 118, 76, 46, 100, 24, 26, 48, 39, 22, 90, 112, 31, 109, 70, 62, 68, 17, 13, 2, 10, 29, 73, 74, 111, 28, 40, 8, 23, 32, 11, 110, 47, 108, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 0.3", "11 0.3", "12 0.57", "13 0.57", "14 0.3", "15 0.43", "19 0.1", "2 -0.57", "21 0.18", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "35 0.37", "4 -0.66", "46 0.4", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "6 -0.87", "7 0.06" } }, { 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 { 112, 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 { "8", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 19 21 22 23 24 25 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 25, 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 2 } } }