PC-Compounds ::= { { id { id cid 65276804 }, 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 }, element { s, f, f, n, n, n, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18 }, aid2 { 5, 12, 15, 19, 8, 12, 8, 12, 13, 31, 8, 9, 10, 11, 20, 21, 22, 23, 24, 25, 26, 27, 28, 14, 29, 30, 15, 16, 17, 18, 32, 19, 33, 19, 34 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { -2039, 10, -3 }, { 9386, 10, -4 }, { 48405, 10, -4 }, { -14799, 10, -4 }, { -31524, 10, -4 }, { 1376, 10, -4 }, { -34607, 10, -4 }, { -26762, 10, -4 }, { -25919, 10, -4 }, { -38334, 10, -4 }, { -47757, 10, -4 }, { -10155, 10, -4 }, { 10649, 10, -4 }, { 2072, 10, -3 }, { 19503, 10, -4 }, { 3129, 10, -3 }, { 28856, 10, -4 }, { 4064, 10, -3 }, { 39424, 10, -4 }, { -23107, 10, -4 }, { -16641, 10, -4 }, { -31224, 10, -4 }, { -29395, 10, -4 }, { -44531, 10, -4 }, { -43905, 10, -4 }, { -54576, 10, -4 }, { -45854, 10, -4 }, { -53015, 10, -4 }, { 15908, 10, -4 }, { 5243, 10, -4 }, { 4069, 10, -4 }, { 32342, 10, -4 }, { 27908, 10, -4 }, { 48869, 10, -4 } }, y { { 2359, 10, -3 }, { -12649, 10, -4 }, { -16732, 10, -4 }, { 4087, 10, -4 }, { 11095, 10, -4 }, { 21564, 10, -4 }, { -10997, 10, -4 }, { 1998, 10, -4 }, { -23133, 10, -4 }, { -1207, 10, -3 }, { -11981, 10, -4 }, { 15776, 10, -4 }, { 15632, 10, -4 }, { 698, 10, -3 }, { -6911, 10, -4 }, { 1286, 10, -3 }, { -14921, 10, -4 }, { 4851, 10, -4 }, { -904, 10, -3 }, { -22689, 10, -4 }, { -23466, 10, -4 }, { -32572, 10, -4 }, { -12113, 10, -4 }, { -3588, 10, -4 }, { -21275, 10, -4 }, { -3764, 10, -4 }, { -11544, 10, -4 }, { -21378, 10, -4 }, { 23681, 10, -4 }, { 10051, 10, -4 }, { 30616, 10, -4 }, { 23671, 10, -4 }, { -25734, 10, -4 }, { 9424, 10, -4 } }, z { { 11339, 10, -4 }, { -13777, 10, -4 }, { 12678, 10, -4 }, { -3842, 10, -4 }, { 11308, 10, -4 }, { -4184, 10, -4 }, { 351, 10, -4 }, { 2808, 10, -4 }, { 4302, 10, -4 }, { -14594, 10, -4 }, { 8413, 10, -4 }, { -7, 10, -4 }, { -1378, 10, -3 }, { -6724, 10, -4 }, { -712, 10, -3 }, { 226, 10, -4 }, { -565, 10, -4 }, { 6782, 10, -4 }, { 6386, 10, -4 }, { 14889, 10, -4 }, { -153, 10, -3 }, { 261, 10, -3 }, { -20941, 10, -4 }, { -1773, 10, -3 }, { -16677, 10, -4 }, { 5924, 10, -4 }, { 19202, 10, -4 }, { 6362, 10, -4 }, { -19064, 10, -4 }, { -21521, 10, -4 }, { -417, 10, -4 }, { 606, 10, -4 }, { -872, 10, -4 }, { 12195, 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 "03E40B8400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 346084, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30685, 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 { "10062212 137 18412546535440842067", "10366900 7 17989204892811967258", "10447042 23 18341039835008661183", "10681291 71 9439406860608991991", "10759866 29 17897737697613733390", "12346177 29 18335698283035925997", "12363563 72 17312825965616090324", "12553582 1 18199203930474455885", "12633257 1 18199189490631032664", "12788726 201 18200050507241537465", "13583140 156 17202749411384276416", "14081887 123 17775288235702321441", "14178342 30 18270127785815634513", "1420 369 18335424581717639675", "14289901 80 17131836464590090148", "14341114 328 16988846124169881528", "14787075 74 17772187776300624448", "15163728 17 12749520783231932890", "15210252 30 12550059555041254800", "15342168 16 12679460897956552721", "15375462 189 18270406125735173061", "15415430 10 18333447621525269320", "17349148 13 18410853291344004239", "17834072 14 18261663835636283573", "17977361 122 18409731759788218691", "18186145 218 12035450553425677677", "19050596 39 18342742900925883409", "192875 21 18410006667480248455", "19433438 48 18339644442857036145", "19862831 5 10665224852176253460", "200 152 18339915000433036375", "20261772 1 18059855107961778574", "20361792 2 17095537153488572964", "20442098 301 18201730539132697581", "20645477 70 17385723650956925724", "20871999 31 11025809681868147664", "21069387 34 17603590745997466281", "21250096 35 18339358668923991057", "21673915 165 18409445886722701602", "21713013 43 13840855221918944968", "21864079 5 11383840350311874610", "22646028 28 18261115187834195963", "23402539 116 18410847746393518811", "23557571 272 17560818614274563233", "23559900 14 17845111600574806524", "24859131 72 18412258411417082870", "3797600 57 17489591211993652680", "392239 28 17987506195050857512", "5104073 3 18412829079210659393", "5161694 15 16226040115674385231", "6442390 28 13110676215612632228", "7064713 232 17561086916702849031", "76465 3 17967807203077863682", "9709674 26 18343309140871992591", "9882013 296 17989204875705912060" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36537, 10, -2 }, { 925, 10, -2 }, { 253, 10, -2 }, { 126, 10, -2 }, { 106, 10, -2 }, { 43, 10, -2 }, { -17, 10, -2 }, { -473, 10, -2 }, { 274, 10, -2 }, { -76, 10, -2 }, { 35, 10, -2 }, { -14, 10, -2 }, { -1, 10, -2 }, { -106, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 755832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2145, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 33, 40, 47, 89, 61, 32, 28, 93, 69, 84, 96, 91, 7, 54, 72, 42, 2, 58, 90, 88, 92, 50, 15, 12, 53, 71, 13, 31, 51, 70, 26, 11, 9, 38, 64, 65, 44, 10, 59, 27, 75, 67, 35, 37, 4, 95, 14, 17, 25, 63, 80, 3, 29, 77, 86, 57, 82, 39, 18, 74, 73, 76, 20, 46, 21, 78, 36, 48, 83, 6, 79, 45, 55, 56, 5, 87, 16, 52, 94, 41, 68, 22, 60, 23, 49, 19, 66, 8, 24, 81, 43, 85, 34, 30, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "20", "1 0.18", "12 0.46", "13 0.51", "14 -0.14", "15 0.19", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.19", "3 -0.19", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.51", "6 -0.85", "7 0.18", "8 0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 6 donor", "3 4 5 8 cation", "3 4 6 12 cation", "4 7 9 10 11 hydrophobe", "5 1 4 5 8 12 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 3 } } }