PC-Compounds ::= { { id { id cid 53317853 }, 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 }, element { s, o, o, o, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 18, 20, 20, 20, 21, 22, 23, 23, 24, 25 }, aid2 { 10, 16, 17, 43, 17, 19, 16, 19, 36, 18, 19, 38, 8, 21, 42, 25, 10, 11, 12, 13, 14, 26, 27, 28, 29, 30, 31, 32, 33, 34, 15, 35, 16, 17, 22, 23, 21, 22, 25, 24, 37, 24, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { -22859, 10, -4 }, { -45929, 10, -4 }, { -23409, 10, -4 }, { 5075, 10, -4 }, { -7041, 10, -4 }, { 16037, 10, -4 }, { 68329, 10, -4 }, { 6745, 10, -3 }, { -48513, 10, -4 }, { -3988, 10, -3 }, { -63694, 10, -4 }, { -46012, 10, -4 }, { -46755, 10, -4 }, { -43624, 10, -4 }, { -32372, 10, -4 }, { -20455, 10, -4 }, { -33097, 10, -4 }, { 29535, 10, -4 }, { 4673, 10, -4 }, { 46717, 10, -4 }, { 56236, 10, -4 }, { 33078, 10, -4 }, { 39302, 10, -4 }, { 52919, 10, -4 }, { 54288, 10, -4 }, { -66368, 10, -4 }, { -66303, 10, -4 }, { -70028, 10, -4 }, { -47188, 10, -4 }, { -35932, 10, -4 }, { -53117, 10, -4 }, { -53776, 10, -4 }, { -36624, 10, -4 }, { -48471, 10, -4 }, { -53914, 10, -4 }, { -5964, 10, -4 }, { 2611, 10, -3 }, { 14149, 10, -4 }, { 36431, 10, -4 }, { 60519, 10, -4 }, { 50741, 10, -4 }, { 77547, 10, -4 }, { -46202, 10, -4 } }, y { { 10667, 10, -4 }, { -32289, 10, -4 }, { -35383, 10, -4 }, { 9213, 10, -4 }, { -1079, 10, -3 }, { -11492, 10, -4 }, { 5276, 10, -4 }, { 18683, 10, -4 }, { 20805, 10, -4 }, { 8798, 10, -4 }, { 17009, 10, -4 }, { 29727, 10, -4 }, { 30495, 10, -4 }, { -4458, 10, -4 }, { -13198, 10, -4 }, { -6287, 10, -4 }, { -27585, 10, -4 }, { -7925, 10, -4 }, { -305, 10, -3 }, { 8995, 10, -4 }, { -1139, 10, -4 }, { 5625, 10, -4 }, { -179, 10, -2 }, { -14704, 10, -4 }, { 20907, 10, -4 }, { 1128, 10, -3 }, { 11026, 10, -4 }, { 25957, 10, -4 }, { 23863, 10, -4 }, { 34021, 10, -4 }, { 38063, 10, -4 }, { 38897, 10, -4 }, { 34647, 10, -4 }, { 25128, 10, -4 }, { -7819, 10, -4 }, { -20897, 10, -4 }, { 13856, 10, -4 }, { -21485, 10, -4 }, { -28397, 10, -4 }, { -22438, 10, -4 }, { 31117, 10, -4 }, { 1092, 10, -4 }, { -42096, 10, -4 } }, z { { 23, 10, -4 }, { -9, 10, -4 }, { 2, 10, -3 }, { 33, 10, -4 }, { 21, 10, -4 }, { 1, 10, -3 }, { -6, 10, -4 }, { 9, 10, -4 }, { 21, 10, -4 }, { 23, 10, -4 }, { 29, 10, -4 }, { -12589, 10, -4 }, { 12251, 10, -4 }, { 3, 10, -3 }, { 36, 10, -4 }, { 32, 10, -4 }, { 15, 10, -4 }, { 6, 10, -4 }, { 22, 10, -4 }, { 11, 10, -4 }, { -3, 10, -4 }, { 16, 10, -4 }, { -8, 10, -4 }, { -13, 10, -4 }, { 19, 10, -4 }, { 8986, 10, -4 }, { -878, 10, -3 }, { -158, 10, -4 }, { -21778, 10, -4 }, { -12645, 10, -4 }, { -13031, 10, -4 }, { 11793, 10, -4 }, { 12645, 10, -4 }, { 21654, 10, -4 }, { 32, 10, -4 }, { 17, 10, -4 }, { 27, 10, -4 }, { 2, 10, -4 }, { -15, 10, -4 }, { -24, 10, -4 }, { 31, 10, -4 }, { -16, 10, -4 }, { -22, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D90DD00000001" }, { 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 { 665476, 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 { 61093, 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 18113623369601135897", "10050765 1 18410575042052113895", "10411042 1 17978229693343031367", "10595046 47 18336826502414888858", "10835480 77 18341890797153616080", "10906281 52 17703240507484022593", "11101153 10 18120936367492729485", "11227688 84 17331398083094300759", "12107183 9 18192142690702477578", "12616971 3 16588031225080534830", "12788726 201 17416968326791362529", "13073987 5 18334857246850905794", "13167372 99 18411136905784146928", "13785724 45 17835237845204795778", "14790565 3 18051133597236569441", "14933364 13 18410295800547178012", "15131766 46 14637442695066281519", "15183329 4 18271244928484835344", "15196674 1 18410856573041851010", "15400415 2 18410573976968192134", "15778101 99 18411421704395462608", "16087824 20 18410291420909800415", "16126227 98 18341900658752092481", "17844677 252 18339085998672480704", "18608769 82 18410858789741004243", "20281389 69 18187646847453499861", "20511986 3 18334564733739061832", "20691028 202 18269556048829352017", "21033648 29 17917135191630432538", "21236236 1 18411698807522909351", "21315763 129 18337953510481199220", "21859007 373 17534335652696364309", "23559900 14 18272364270108206560", "283562 15 18335979861677823523", "300161 21 18410290294272322104", "32027 91 17914351078034880094", "34797466 226 17845945116625135884", "350125 39 18411983594246180083", "4073 2 18186806915607773146", "4214541 1 18410856568256279814", "497634 4 18334008432453225895", "5104073 3 18259983769300839898", "5283173 99 18410574006948184250", "5969126 39 18199741617863278855", "6327066 14 18262511473967240413", "6328613 192 18413108333773952728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48081, 10, -2 }, { 1822, 10, -2 }, { 36, 10, -1 }, { 73, 10, -2 }, { 1653, 10, -2 }, { 134, 10, -2 }, { 1, 10, -2 }, { -968, 10, -2 }, { -2, 10, -2 }, { -517, 10, -2 }, { -1, 10, -2 }, { -65, 10, -2 }, { -39, 10, -2 }, { -1, 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 { 1029621, 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 { 2691, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 22, 33, 9, 30, 10, 4, 28, 32, 24, 14, 8, 11, 20, 5, 35, 18, 2, 27, 17, 23, 26, 34, 15, 29, 21, 19, 13, 25, 12, 6, 16, 7, 3, 31 } } } } }, 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 { "30", "1 -0.08", "10 -0.14", "14 -0.15", "15 -0.09", "16 0.1", "17 0.81", "18 0.12", "19 0.69", "2 -0.65", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.14", "3 -0.57", "35 0.15", "36 0.37", "37 0.15", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.27", "43 0.5", "5 -0.49", "6 -0.55", "7 0.3", "8 -0.71", "9 0.18" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 donor", "1 8 acceptor", "3 2 3 17 anion", "4 9 11 12 13 hydrophobe", "5 1 10 14 15 16 rings", "5 7 8 20 21 25 rings", "6 18 20 21 22 23 24 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 14 } } }