PC-Compounds ::= { { id { id cid 23033471 }, 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 }, element { cl, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 26, 26, 27, 28, 29, 29, 30, 30 }, aid2 { 31, 28, 31, 11, 38, 14, 10, 27, 25, 45, 25, 12, 13, 14, 16, 19, 22, 24, 12, 13, 32, 33, 34, 35, 36, 15, 18, 20, 17, 21, 18, 23, 37, 23, 25, 21, 39, 42, 24, 40, 41, 43, 26, 27, 44, 28, 29, 30, 46, 31, 47 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 70259, 10, -4 }, { 55496, 10, -4 }, { -41674, 10, -4 }, { -5283, 10, -3 }, { 38806, 10, -4 }, { -1216, 10, -4 }, { 15381, 10, -4 }, { -48527, 10, -4 }, { -947, 10, -4 }, { 3029, 10, -3 }, { -49556, 10, -4 }, { -58465, 10, -4 }, { -42099, 10, -4 }, { -4592, 10, -3 }, { -3381, 10, -3 }, { -11055, 10, -4 }, { -20927, 10, -4 }, { -32525, 10, -4 }, { -4079, 10, -4 }, { -23793, 10, -4 }, { -12204, 10, -4 }, { 1124, 10, -3 }, { -16388, 10, -4 }, { 21949, 10, -4 }, { 4269, 10, -4 }, { 24693, 10, -4 }, { 35374, 10, -4 }, { 4227, 10, -3 }, { 39641, 10, -4 }, { 48605, 10, -4 }, { 57742, 10, -4 }, { -55006, 10, -4 }, { -59528, 10, -4 }, { -68217, 10, -4 }, { -45106, 10, -4 }, { -31209, 10, -4 }, { -40365, 10, -4 }, { -48099, 10, -4 }, { -24871, 10, -4 }, { 14324, 10, -4 }, { 8971, 10, -4 }, { -4506, 10, -4 }, { -21688, 10, -4 }, { 19595, 10, -4 }, { 4649, 10, -4 }, { 31721, 10, -4 }, { 48311, 10, -4 } }, y { { 4114, 10, -3 }, { 15459, 10, -4 }, { 44343, 10, -4 }, { 997, 10, -3 }, { -9623, 10, -4 }, { -47776, 10, -4 }, { -44981, 10, -4 }, { 17473, 10, -4 }, { -23164, 10, -4 }, { -20196, 10, -4 }, { 32576, 10, -4 }, { 2782, 10, -3 }, { 19203, 10, -4 }, { 998, 10, -3 }, { 1559, 10, -4 }, { -14127, 10, -4 }, { -16371, 10, -4 }, { -837, 10, -3 }, { -31021, 10, -4 }, { 3578, 10, -4 }, { -4238, 10, -4 }, { -24204, 10, -4 }, { -27057, 10, -4 }, { -15419, 10, -4 }, { -41438, 10, -4 }, { -2024, 10, -4 }, { 1142, 10, -4 }, { 13505, 10, -4 }, { 24998, 10, -4 }, { 35549, 10, -4 }, { 31717, 10, -4 }, { 33815, 10, -4 }, { 34795, 10, -4 }, { 23814, 10, -4 }, { 11695, 10, -4 }, { 19983, 10, -4 }, { -10053, 10, -4 }, { 51631, 10, -4 }, { 11334, 10, -4 }, { -34645, 10, -4 }, { -21145, 10, -4 }, { -2556, 10, -4 }, { -31287, 10, -4 }, { 429, 10, -3 }, { -54872, 10, -4 }, { 25997, 10, -4 }, { 45432, 10, -4 } }, z { { 10554, 10, -4 }, { 8496, 10, -4 }, { 13754, 10, -4 }, { -18743, 10, -4 }, { 4517, 10, -4 }, { 21187, 10, -4 }, { 6049, 10, -4 }, { 2587, 10, -4 }, { -5596, 10, -4 }, { 1553, 10, -4 }, { 16341, 10, -4 }, { 4811, 10, -4 }, { 15476, 10, -4 }, { -8585, 10, -4 }, { -8325, 10, -4 }, { -7978, 10, -4 }, { 1641, 10, -4 }, { 1454, 10, -4 }, { 517, 10, -3 }, { -17799, 10, -4 }, { -17813, 10, -4 }, { -13356, 10, -4 }, { 9869, 10, -4 }, { -7728, 10, -4 }, { 10331, 10, -4 }, { -10982, 10, -4 }, { -301, 10, -3 }, { -2202, 10, -4 }, { -9326, 10, -4 }, { -5959, 10, -4 }, { 3612, 10, -4 }, { 25773, 10, -4 }, { -3535, 10, -4 }, { 7713, 10, -4 }, { 22835, 10, -4 }, { 15015, 10, -4 }, { 8788, 10, -4 }, { 13363, 10, -4 }, { -25351, 10, -4 }, { -14226, 10, -4 }, { -23638, 10, -4 }, { -2526, 10, -3 }, { 183, 10, -2 }, { -18114, 10, -4 }, { 24575, 10, -4 }, { -16644, 10, -4 }, { -10372, 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 "015F767F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 570523, 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 { 66127, 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 { "10074138 170 17386292124539204619", "100830 2 17844824593786357137", "10675989 125 18269562632718557840", "10937287 8 18410013255854838754", "11112241 14 18334860481420020481", "11135609 201 18270685380155510033", "11227688 84 11383834900342008901", "11297750 10 16385631230512939535", "12107183 9 18188471563706872634", "12390115 104 18335993072431976822", "12788726 201 17977368753282425519", "12988421 55 18261660550007492148", "13383661 66 11501275459749556264", "13590594 115 17401208867695806146", "14114206 34 13182476468173810198", "14251764 75 18411984654322848169", "14429114 114 18343582906657395649", "14565420 104 18335705996986632491", "14705955 166 18046066226931851066", "14739800 52 18128242390694628867", "14849402 71 18193559969643386890", "15142526 21 18409173181916286963", "15320291 9 17691963086900982756", "15326921 28 17982439697499971608", "15347590 135 18336836407020859395", "15475509 84 16675571819769931113", "16112460 7 18411702050297395680", "16992779 147 18123770672409504609", "19246450 95 17682638945656938536", "19309040 13 18060425711283268597", "19438510 23 18411980303937559552", "21307412 95 9366804939891517195", "21401589 2 18337675316432118091", "21591340 35 18340208497107896984", "23398203 216 18195827368620373817", "25222932 49 13987527904474861591", "2748736 6 18342449366035134856", "283562 15 18191301779272215267", "2838139 119 18202003192082941620", "376196 1 18342463629542306566", "4058900 60 18335991908474668572", "4144715 1 18191875737621740842", "474 4 18338794520601192239", "5104073 3 18113891706731577338", "57724786 102 18412821366103282430", "6086070 43 17615112297033629335", "633830 44 18342177717800783607", "6371380 46 18334011675845182670", "7288768 16 18408887372969154926", "9849439 229 18409733971152758153", "9981440 41 18188488089697055155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5994, 10, -1 }, { 1473, 10, -2 }, { 669, 10, -2 }, { 166, 10, -2 }, { 1212, 10, -2 }, { 169, 10, -2 }, { 2, 10, -2 }, { -2578, 10, -2 }, { -271, 10, -2 }, { -25, 10, -2 }, { -422, 10, -2 }, { -13, 10, -1 }, { 7, 10, -2 }, { -7, 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 { 1311143, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3293, 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, 73, 142, 176, 165, 152, 102, 137, 104, 126, 113, 48, 83, 116, 181, 188, 108, 13, 98, 166, 45, 138, 125, 112, 109, 63, 179, 191, 115, 118, 161, 171, 3, 158, 189, 55, 134, 169, 68, 140, 75, 16, 110, 70, 186, 66, 51, 94, 87, 132, 141, 177, 56, 99, 79, 119, 59, 143, 159, 193, 183, 157, 178, 106, 180, 81, 184, 139, 147, 69, 151, 153, 34, 175, 129, 149, 160, 148, 170, 33, 91, 53, 172, 121, 117, 12, 155, 174, 154, 44, 82, 25, 96, 162, 84, 111, 52, 50, 190, 124, 185, 36, 114, 123, 192, 86, 61, 5, 62, 78, 135, 47, 131, 105, 24, 150, 182, 77, 38, 4, 57, 14, 58, 163, 95, 42, 187, 90, 32, 54, 80, 107, 122, 92, 173, 19, 23, 46, 27, 31, 18, 97, 127, 10, 120, 168, 9, 76, 136, 130, 128, 88, 146, 49, 65, 39, 101, 64, 15, 37, 144, 100, 74, 28, 41, 67, 11, 156, 21, 145, 22, 7, 71, 26, 133, 89, 6, 60, 93, 167, 20, 72, 43, 29, 164, 40, 85, 35, 2, 103, 17, 8, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.12", "10 -0.41", "11 0.26", "12 0.22", "13 0.22", "14 0.54", "15 0.09", "16 -0.15", "18 -0.15", "19 -0.24", "2 -0.08", "20 -0.15", "21 -0.15", "22 0.44", "23 -0.15", "24 0.11", "25 0.81", "26 -0.15", "27 0.14", "28 0.04", "29 -0.15", "3 -0.66", "30 -0.15", "31 0.16", "37 0.15", "38 0.4", "39 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "46 0.15", "47 0.15", "5 -0.02", "6 -0.65", "7 -0.57", "8 -0.51", "9 0.05" } }, { 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 { 68, 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 { "13", "1 10 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 cation", "3 6 7 25 anion", "4 8 11 12 13 rings", "5 2 28 29 30 31 rings", "5 5 10 24 26 27 rings", "5 9 16 17 19 23 rings", "6 15 16 17 18 20 21 rings" } } }, count { heavy-atom 31, 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 } } }