PC-Compounds ::= { { id { id cid 57412020 }, 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 }, element { s, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 10, 10, 11, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 6, 13, 12, 7, 13, 12, 14, 23, 18, 19, 7, 9, 10, 9, 11, 12, 20, 11, 21, 22, 15, 16, 17, 24, 25, 26, 18, 27, 19, 28, 29, 30 }, order { single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { -35285, 10, -4 }, { 14125, 10, -4 }, { -46663, 10, -4 }, { 16663, 10, -4 }, { 58476, 10, -4 }, { -25131, 10, -4 }, { -33042, 10, -4 }, { -5179, 10, -4 }, { -11172, 10, -4 }, { -26732, 10, -4 }, { -12839, 10, -4 }, { 9268, 10, -4 }, { -48952, 10, -4 }, { 30725, 10, -4 }, { -62371, 10, -4 }, { 39036, 10, -4 }, { 36274, 10, -4 }, { 52719, 10, -4 }, { 50081, 10, -4 }, { -5577, 10, -4 }, { -32621, 10, -4 }, { -8216, 10, -4 }, { 11661, 10, -4 }, { -63012, 10, -4 }, { -64746, 10, -4 }, { -70054, 10, -4 }, { 35691, 10, -4 }, { 30098, 10, -4 }, { 59641, 10, -4 }, { 54904, 10, -4 } }, y { { 18743, 10, -4 }, { -20773, 10, -4 }, { -3498, 10, -4 }, { 1974, 10, -4 }, { 703, 10, -3 }, { 4991, 10, -4 }, { -6026, 10, -4 }, { -8383, 10, -4 }, { 4019, 10, -4 }, { -18443, 10, -4 }, { -19481, 10, -4 }, { -9684, 10, -4 }, { 9126, 10, -4 }, { 3676, 10, -4 }, { 15352, 10, -4 }, { -7114, 10, -4 }, { 16142, 10, -4 }, { -4933, 10, -4 }, { 17283, 10, -4 }, { 12794, 10, -4 }, { -27173, 10, -4 }, { -29141, 10, -4 }, { 10408, 10, -4 }, { 23439, 10, -4 }, { 19407, 10, -4 }, { 7963, 10, -4 }, { -17136, 10, -4 }, { 24779, 10, -4 }, { -13015, 10, -4 }, { 26789, 10, -4 } }, z { { -3904, 10, -4 }, { -4353, 10, -4 }, { 2504, 10, -4 }, { 819, 10, -4 }, { 451, 10, -4 }, { -1658, 10, -4 }, { 1741, 10, -4 }, { -485, 10, -4 }, { -2822, 10, -4 }, { 405, 10, -3 }, { 2907, 10, -4 }, { -1607, 10, -4 }, { -261, 10, -4 }, { 694, 10, -4 }, { -367, 10, -4 }, { -2109, 10, -4 }, { 3375, 10, -4 }, { -2106, 10, -4 }, { 3131, 10, -4 }, { -5889, 10, -4 }, { 6719, 10, -4 }, { 4794, 10, -4 }, { 3478, 10, -4 }, { 6986, 10, -4 }, { -10255, 10, -4 }, { 2134, 10, -4 }, { -4306, 10, -4 }, { 5599, 10, -4 }, { -4231, 10, -4 }, { 5153, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "036C09B400000001" }, { 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 { 521362, 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 { 35593, 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 18113902688367094456", "10014705 185 18411699911150000323", "10411042 1 17688593084257533275", "11595378 159 16805591530491499396", "12107183 9 17756979022242685282", "12236239 1 17385444332058773518", "12390115 104 18269567031234404521", "12403259 415 18129942402926981640", "12596602 18 16081095908479263200", "13081056 2 18411419509762210900", "13214271 11 18410011074317264695", "13402501 40 18411134727618964981", "13785724 45 17834109741779244522", "14251764 18 18260261959065139066", "14341114 176 18408047307689577080", "14350574 20 10375865282115218179", "14528608 73 18272928336494388967", "15042514 8 18118129301860381083", "15196674 1 18411136965201292058", "15501527 16 18410295804905357993", "17834072 8 18273221881036024726", "17980427 23 18041564749208137911", "19784866 170 18260831492522994939", "200 152 17418093226049718147", "20281389 69 18259982660761556773", "20281475 54 9151175380476930054", "20645477 56 18335140873700624967", "20645477 70 17489316244061005942", "21033648 29 18200583821894041416", "21065198 57 18337391647143889378", "21236236 1 18340485664506871887", "21279426 13 18196655094912123164", "22224240 67 18261117349284135377", "23198884 109 16559033775141360921", "23227448 37 18340767143234795991", "23402539 116 18412820300613711607", "23402655 69 18131630071323098743", "23559900 14 18341894095767269970", "2838139 119 18340761559972879669", "2916195 48 18408885127239394329", "293599 30 18409729539300416145", "3004659 81 18335423431637036430", "335352 9 18411982434673887502", "34934 24 18410007724232256583", "351380 180 18342457058278720836", "3545911 37 18409451366599655220", "4073 2 18041002895014935994", "4214541 1 18410012160727446224", "465052 167 11241972564298689728", "495365 180 17346306138359244114", "5104073 3 18334012795897509770", "59682541 35 18260842501563476985", "59682541 52 17130998563799885556", "5969126 39 18197493142444224015", "59755656 215 18339648837189056222", "59755656 520 18260261949647562031", "633830 44 18334570291727852022", "77779 3 18409449232623433746" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 37405, 10, -2 }, { 1395, 10, -2 }, { 209, 10, -2 }, { 66, 10, -2 }, { 37, 10, -1 }, { 18, 10, -2 }, { 0, 10, 0 }, { -728, 10, -2 }, { -37, 10, -2 }, { -59, 10, -2 }, { -7, 10, -2 }, { -2, 10, -2 }, { -1, 10, -2 }, { 76, 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 { 809218, 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 { 207, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 4, 5, 2, 6, 3 } } } } }, 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 { "27", "1 -0.08", "10 -0.15", "11 -0.15", "12 0.54", "13 0.2", "14 0.12", "15 0.18", "16 -0.15", "17 -0.15", "18 0.16", "19 0.16", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "4 -0.55", "5 -0.62", "6 0.04", "7 0.23", "8 0.09", "9 -0.15" } }, { 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 { 3, 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 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 acceptor", "5 1 3 6 7 13 rings", "6 5 14 16 17 18 19 rings", "6 6 7 8 9 10 11 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 } } }