PC-Compounds ::= { { id { id cid 53377433 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 15, 17, 17, 17, 17, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 15, 16, 21, 24, 18, 20, 9, 18, 29, 10, 16, 16, 20, 33, 10, 11, 12, 13, 14, 15, 13, 25, 14, 26, 27, 28, 30, 18, 19, 31, 32, 34, 35, 36, 21, 22, 23, 37, 24, 38, 39 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 19584, 10, -4 }, { 62527, 10, -4 }, { -64728, 10, -4 }, { 3388, 10, -3 }, { -51663, 10, -4 }, { 11418, 10, -4 }, { 35236, 10, -4 }, { -13009, 10, -4 }, { -38779, 10, -4 }, { 256, 10, -4 }, { -15243, 10, -4 }, { -23662, 10, -4 }, { -28127, 10, -4 }, { -36547, 10, -4 }, { 2679, 10, -4 }, { 22164, 10, -4 }, { -75413, 10, -4 }, { -63531, 10, -4 }, { -88502, 10, -4 }, { 40445, 10, -4 }, { 55239, 10, -4 }, { 63495, 10, -4 }, { 76703, 10, -4 }, { 75577, 10, -4 }, { -7109, 10, -4 }, { -22281, 10, -4 }, { -29724, 10, -4 }, { -44264, 10, -4 }, { -52451, 10, -4 }, { -4223, 10, -4 }, { -73525, 10, -4 }, { -76115, 10, -4 }, { 41976, 10, -4 }, { -88138, 10, -4 }, { -96771, 10, -4 }, { -9068, 10, -3 }, { 60431, 10, -4 }, { 85895, 10, -4 }, { 82724, 10, -4 } }, y { { -27751, 10, -4 }, { -3932, 10, -4 }, { -6518, 10, -4 }, { 16736, 10, -4 }, { 10178, 10, -4 }, { -3239, 10, -4 }, { -6776, 10, -4 }, { -5846, 10, -4 }, { 4831, 10, -4 }, { -11339, 10, -4 }, { 6758, 10, -4 }, { -13111, 10, -4 }, { 12097, 10, -4 }, { -7774, 10, -4 }, { -24904, 10, -4 }, { -10809, 10, -4 }, { 13674, 10, -4 }, { 4437, 10, -4 }, { 766, 10, -3 }, { 638, 10, -3 }, { 7539, 10, -4 }, { 18506, 10, -4 }, { 13449, 10, -4 }, { -248, 10, -4 }, { 12591, 10, -4 }, { -22881, 10, -4 }, { 21927, 10, -4 }, { -13972, 10, -4 }, { 19413, 10, -4 }, { -33192, 10, -4 }, { 23074, 10, -4 }, { 15904, 10, -4 }, { -14395, 10, -4 }, { 5494, 10, -4 }, { 14596, 10, -4 }, { -1703, 10, -4 }, { 28867, 10, -4 }, { 19081, 10, -4 }, { -8347, 10, -4 } }, z { { -1891, 10, -4 }, { 1265, 10, -4 }, { 7499, 10, -4 }, { 69, 10, -3 }, { -2723, 10, -4 }, { -1055, 10, -4 }, { -354, 10, -4 }, { -2065, 10, -4 }, { -2508, 10, -4 }, { -1831, 10, -4 }, { -7607, 10, -4 }, { 3257, 10, -4 }, { -783, 10, -3 }, { 3035, 10, -4 }, { -2371, 10, -4 }, { -1016, 10, -4 }, { -115, 10, -4 }, { 2114, 10, -4 }, { 468, 10, -3 }, { 447, 10, -4 }, { 132, 10, -3 }, { 2206, 10, -4 }, { 2726, 10, -4 }, { 2124, 10, -4 }, { -11856, 10, -4 }, { 7819, 10, -4 }, { -12188, 10, -4 }, { 7379, 10, -4 }, { -6931, 10, -4 }, { -3129, 10, -4 }, { 5193, 10, -4 }, { -10822, 10, -4 }, { -422, 10, -4 }, { 15408, 10, -4 }, { 2873, 10, -4 }, { -563, 10, -4 }, { 2445, 10, -4 }, { 345, 10, -3 }, { 2194, 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 "032E799900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 467177, 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 { 45671, 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 18113618984275541537", "10050765 1 18122907517016022645", "10165383 225 18413387639818032800", "10299344 5 7997971288390996972", "10411042 1 17763746495497498230", "106641 1 17313106366845656593", "10670039 82 14261359020852183515", "10835480 77 18262513681738686037", "11638347 137 16732981998827523768", "11724838 91 18260546749192327263", "12838862 33 18340751702812081448", "13402501 40 18409164420330871436", "13668630 136 10737281338002174144", "13673619 4 10375871878958709947", "13685833 64 8502654809452899398", "14178184 131 11242555323053731041", "14251764 18 18259983794648324964", "14251764 46 18410575084663091913", "14428016 86 18343023272280660610", "14933364 13 18408322198861016728", "15183329 4 11240004442964352847", "15475509 35 16299219104689690698", "15690457 1 12396302573555503289", "15706992 2 17703523134165979777", "15728490 51 18343017827280605071", "15840311 113 17894635881614119148", "16087824 20 18411138039872453308", "1768 124 13045939101441778216", "17980427 23 17895477041261447295", "18006028 8 7925914781159357406", "18335252 114 18202276996586028692", "18335252 98 18412548721975419411", "18608769 82 18410855494994347963", "19611394 137 17968671539397291601", "20157964 124 18273216374920041446", "20281389 69 18260544520325924476", "20505436 4 18131625681978124215", "20554085 129 17703214179762091218", "20721686 124 17704077274920347366", "21033648 29 18269543001118789032", "21150785 3 15339119039822947057", "21585482 111 18267024951751041473", "21792938 169 18057308514399638454", "22224240 67 18260829306448126731", "22956985 138 12903478601726246984", "24771293 8 18335141969455797733", "249057 3 14907892803790893601", "2838139 119 18340759408215266052", "306946 40 17531235125518981629", "335352 9 18412263948579279094", "3411729 13 18335137571108872314", "3545911 37 18408884031874936886", "4073 2 18186525435766681882", "4093350 32 17417816097796319422", "4325135 7 18342453755918336575", "4340502 62 17167861954764194818", "445580 126 18341889680335220050", "5104073 3 18042973073569457699", "5385378 56 18410008798311859794", "54076057 127 18059304175496130575", "5758199 1 18413389830536235851", "59682541 35 18186806894211674617", "59755656 520 18410003369051347638", "9953998 17 18040719178107111307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46521, 10, -2 }, { 2408, 10, -2 }, { 215, 10, -2 }, { 71, 10, -2 }, { 743, 10, -2 }, { 113, 10, -2 }, { -3, 10, -2 }, { -1489, 10, -2 }, { 449, 10, -2 }, { -154, 10, -2 }, { -1, 10, -1 }, { 34, 10, -2 }, { -2, 10, -2 }, { 56, 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 { 992436, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2597, 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, 20, 6, 17, 7, 25, 12, 11, 13, 8, 21, 10, 28, 24, 22, 9, 26, 15, 14, 19, 16, 4, 27, 3, 2, 5, 23, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.17", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.11", "16 0.44", "17 0.06", "18 0.57", "2 -0.28", "20 0.71", "21 0.05", "22 -0.15", "23 -0.15", "24 -0.01", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.37", "3 -0.57", "30 0.15", "33 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "5 -0.55", "6 -0.57", "7 -0.49", "8 0.05", "9 0.12" } }, { 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 { 7, 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 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 1 6 10 15 16 rings", "5 2 21 22 23 24 rings", "6 8 9 11 12 13 14 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 9 } } }