PC-Compounds ::= { { id { id cid 62740248 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14 }, aid2 { 12, 38, 12, 4, 7, 8, 12, 5, 15, 16, 6, 17, 18, 9, 10, 11, 13, 19, 20, 14, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, 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 } }, 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 }, conformers { { x { { -12031, 10, -4 }, { -18332, 10, -4 }, { -12141, 10, -4 }, { 2586, 10, -4 }, { 13376, 10, -4 }, { 28056, 10, -4 }, { -14973, 10, -4 }, { -21572, 10, -4 }, { 30088, 10, -4 }, { 31118, 10, -4 }, { 37948, 10, -4 }, { -14558, 10, -4 }, { -13074, 10, -4 }, { -36491, 10, -4 }, { 4249, 10, -4 }, { 3715, 10, -4 }, { 12429, 10, -4 }, { 11553, 10, -4 }, { -8625, 10, -4 }, { -2523, 10, -3 }, { -19223, 10, -4 }, { -19636, 10, -4 }, { 2696, 10, -3 }, { 40647, 10, -4 }, { 24486, 10, -4 }, { 29017, 10, -4 }, { 41696, 10, -4 }, { 25331, 10, -4 }, { 48326, 10, -4 }, { 36912, 10, -4 }, { 36167, 10, -4 }, { -2746, 10, -4 }, { -15432, 10, -4 }, { -19698, 10, -4 }, { -39039, 10, -4 }, { -39856, 10, -4 }, { -42193, 10, -4 }, { -13585, 10, -4 } }, y { { -22136, 10, -4 }, { -14836, 10, -4 }, { 1668, 10, -4 }, { 2521, 10, -4 }, { -537, 10, -4 }, { -129, 10, -4 }, { 12088, 10, -4 }, { 3675, 10, -4 }, { -961, 10, -3 }, { 14261, 10, -4 }, { -3836, 10, -4 }, { -12393, 10, -4 }, { 26687, 10, -4 }, { 2577, 10, -4 }, { 12438, 10, -4 }, { -4564, 10, -4 }, { 6524, 10, -4 }, { -10498, 10, -4 }, { 1003, 10, -3 }, { 10862, 10, -4 }, { -3789, 10, -4 }, { 13404, 10, -4 }, { -19802, 10, -4 }, { -10015, 10, -4 }, { -6422, 10, -4 }, { 21518, 10, -4 }, { 15311, 10, -4 }, { 17123, 10, -4 }, { -3267, 10, -4 }, { 2908, 10, -4 }, { -14045, 10, -4 }, { 28795, 10, -4 }, { 33131, 10, -4 }, { 29591, 10, -4 }, { -707, 10, -3 }, { 10537, 10, -4 }, { 3518, 10, -4 }, { -31089, 10, -4 } }, z { { -4256, 10, -4 }, { 16243, 10, -4 }, { -896, 10, -4 }, { -6054, 10, -4 }, { 4495, 10, -4 }, { -601, 10, -4 }, { 10315, 10, -4 }, { -13145, 10, -4 }, { -12532, 10, -4 }, { -5214, 10, -4 }, { 10575, 10, -4 }, { 4859, 10, -4 }, { 6385, 10, -4 }, { -10173, 10, -4 }, { -10378, 10, -4 }, { -14345, 10, -4 }, { 12829, 10, -4 }, { 8714, 10, -4 }, { 19024, 10, -4 }, { 14021, 10, -4 }, { -20851, 10, -4 }, { -17818, 10, -4 }, { -10008, 10, -4 }, { -15454, 10, -4 }, { -2138, 10, -3 }, { 2724, 10, -4 }, { -7904, 10, -4 }, { -14053, 10, -4 }, { 7105, 10, -4 }, { 19148, 10, -4 }, { 14132, 10, -4 }, { 3483, 10, -4 }, { 14923, 10, -4 }, { -1813, 10, -4 }, { -5693, 10, -4 }, { -3473, 10, -4 }, { -19475, 10, -4 }, { -562, 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 "03BD571800000001" }, { 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 { 31969, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35587, 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 { "12592029 89 17168977877503790987", "12932764 1 17458357333595871436", "13024252 1 12901549035669402333", "13764800 53 18338529581005685696", "14713566 1 18334283267315369139", "15775835 57 17458341940359151598", "16945 1 18412269410791313570", "18186145 218 18335410223884737917", "187816 3 18340473509416764237", "19868273 293 17312822671323316446", "20279233 1 18202280316801340470", "20449540 30 18044669821331831380", "20645476 183 17240774985843908214", "21524375 3 17339583500185632089", "23402539 116 18199729415021998437", "23557571 272 18265902534876877398", "23559900 14 18341320159324558760", "2748010 2 17840294846191424072", "3248919 1 18413110550393269516", "369184 2 17530683229529049248", "69090 78 17749376075314312735", "74978 22 18187087230710821564", "8030462 33 18131637776969259444", "81228 2 18343304725640617104" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 27637, 10, -2 }, { 595, 10, -2 }, { 198, 10, -2 }, { 135, 10, -2 }, { 36, 10, -1 }, { 54, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { -88, 10, -2 }, { -93, 10, -2 }, { 4, 10, -1 }, { -26, 10, -2 }, { -2, 10, -1 }, { 5, 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 { 52159, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1729, 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, 64, 66, 57, 52, 4, 63, 34, 31, 26, 62, 20, 68, 58, 65, 27, 25, 39, 38, 12, 48, 46, 19, 49, 60, 8, 53, 17, 43, 5, 67, 10, 36, 69, 6, 61, 33, 40, 24, 35, 15, 56, 13, 11, 59, 30, 9, 2, 28, 44, 3, 54, 51, 14, 55, 41, 50, 42, 21, 47, 22, 18, 32, 45, 7, 16, 29, 23, 37 } } } } }, 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 { "5", "1 -0.65", "12 0.66", "2 -0.57", "3 0.06", "38 0.5" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 13 hydrophobe", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 12 anion", "4 6 9 10 11 hydrophobe", "6 3 4 5 6 7 8 hydrophobe" } } }, count { heavy-atom 14, 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 } } }