PC-Compounds ::= { { id { id cid 56973483 }, 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 }, element { s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 4, 5, 7, 15, 15, 22, 13, 14, 9, 23, 12, 29, 30, 12, 13, 11, 13, 16, 14, 17, 14, 20, 18, 24, 19, 25, 19, 26, 27, 21, 28, 22, 31, 32 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { -1978, 10, -3 }, { -376, 10, -2 }, { 7335, 10, -4 }, { -20495, 10, -4 }, { -15007, 10, -4 }, { 2393, 10, -3 }, { -11412, 10, -4 }, { -2332, 10, -4 }, { 2148, 10, -4 }, { 25367, 10, -4 }, { 29591, 10, -4 }, { 5733, 10, -4 }, { 11265, 10, -4 }, { 20065, 10, -4 }, { -35994, 10, -4 }, { 34525, 10, -4 }, { 43036, 10, -4 }, { 47902, 10, -4 }, { 5215, 10, -3 }, { -47848, 10, -4 }, { -58389, 10, -4 }, { -5419, 10, -3 }, { -16627, 10, -4 }, { 31442, 10, -4 }, { 46618, 10, -4 }, { 55012, 10, -4 }, { 62571, 10, -4 }, { -48941, 10, -4 }, { 16, 10, -2 }, { -12262, 10, -4 }, { -68535, 10, -4 }, { -60069, 10, -4 } }, y { { 1073, 10, -3 }, { -1201, 10, -3 }, { 21474, 10, -4 }, { 24399, 10, -4 }, { 7943, 10, -4 }, { -29026, 10, -4 }, { 1189, 10, -4 }, { -25413, 10, -4 }, { -1591, 10, -4 }, { 6971, 10, -4 }, { -6238, 10, -4 }, { -14431, 10, -4 }, { 9952, 10, -4 }, { -17458, 10, -4 }, { 3799, 10, -4 }, { 17476, 10, -4 }, { -8937, 10, -4 }, { 14731, 10, -4 }, { 1548, 10, -4 }, { 8499, 10, -4 }, { -1004, 10, -4 }, { -12604, 10, -4 }, { -68, 10, -2 }, { 27834, 10, -4 }, { -19124, 10, -4 }, { 22876, 10, -4 }, { -573, 10, -4 }, { 18277, 10, -4 }, { -3465, 10, -3 }, { -24428, 10, -4 }, { 587, 10, -4 }, { -214, 10, -2 } }, z { { -2801, 10, -4 }, { -7813, 10, -4 }, { 5519, 10, -4 }, { 2009, 10, -4 }, { -16214, 10, -4 }, { -332, 10, -4 }, { 8345, 10, -4 }, { 5191, 10, -4 }, { 5458, 10, -4 }, { 1181, 10, -4 }, { -328, 10, -4 }, { 4127, 10, -4 }, { 4177, 10, -4 }, { 1045, 10, -4 }, { -1431, 10, -4 }, { -15, 10, -3 }, { -3177, 10, -4 }, { -2988, 10, -4 }, { -4499, 10, -4 }, { 3779, 10, -4 }, { 2516, 10, -4 }, { -3611, 10, -4 }, { 12163, 10, -4 }, { 985, 10, -4 }, { -4404, 10, -4 }, { -4022, 10, -4 }, { -6709, 10, -4 }, { 829, 10, -3 }, { 3862, 10, -4 }, { 6814, 10, -4 }, { 5929, 10, -4 }, { -5821, 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 "036558AB00000001" }, { 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 { 581469, 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 { 50792, 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 { "10090160 65 18113898281793692115", "10693767 8 18058736797711119526", "11578080 2 13047094774056174126", "11796584 16 14764631923459889988", "12107183 9 17622171170157951561", "12236239 1 17775290451968743129", "12403260 363 18334854975087090472", "12553582 1 18271228483291954845", "12596602 18 17131834317586522987", "12730499 353 18335709350981856146", "12788726 201 17346043264527183755", "128620 24 18259983760552311327", "13009979 54 17628354866550151154", "13167823 11 18272369771982145055", "13402501 40 18334297617023092971", "13533116 47 16515953792636139816", "13836976 161 18261397775592551900", "13862211 1 18337954494224005914", "14341114 176 18342183267431006497", "14341114 328 18343303656499097965", "14528608 73 18410856589752053053", "14576447 43 18342734122118394151", "14787075 74 18408885152645181755", "14790565 3 18411706512451762105", "15196674 1 18410855451912780091", "15537594 2 18201999950010737903", "16945 1 18339371756243295082", "17349148 13 18040714762089706384", "173720 79 17894898668765683160", "17492 89 18196652886998733062", "17834072 33 18343021103485641465", "1813 80 17603309241678626045", "192875 21 11818996266471151615", "19489759 90 13334731332567087821", "200 152 18201720660797535545", "20645477 70 18343024359071079422", "21267235 1 18341620291053790070", "21344244 181 17703246069482937710", "21673915 165 18410292527824134151", "221357 26 18342458131888851556", "221490 88 18337394837882876587", "22393880 68 18264769857332235374", "22950370 63 18272933830121693573", "23402539 116 18411133653802839909", "23402655 69 18411980226522529297", "23559900 14 18339634655328597825", "239999 70 18202288000555634702", "2748010 2 18267878353399075186", "2871803 45 18409727352703217541", "3323516 105 18412539924990405345", "335352 9 18409735084762461700", "350125 39 18409448059612123688", "4325135 7 18410573989525643951", "4340502 62 18341888632658839184", "474229 33 18335702766839137211", "5104073 3 18337390435857617737", "59755656 215 18408327670454510974", "6913067 236 17967521393898986917" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42701, 10, -2 }, { 118, 10, -1 }, { 241, 10, -2 }, { 85, 10, -2 }, { 684, 10, -2 }, { 67, 10, -2 }, { -14, 10, -2 }, { -3, 10, -1 }, { -152, 10, -2 }, { -97, 10, -2 }, { 18, 10, -2 }, { 28, 10, -2 }, { -4, 10, -2 }, { -31, 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 { 916762, 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 { 2355, 10, -1 } } } } }, 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, 15, 8, 24, 18, 9, 12, 20, 23, 5, 16, 11, 19, 10, 17, 13, 6, 22, 21, 2, 14, 7, 3, 4 } } } } }, 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 { "32", "1 1.5", "10 0.09", "11 0.09", "12 0.11", "13 0.47", "14 0.47", "15 -0.02", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.11", "23 0.42", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.4", "3 -0.57", "30 0.4", "31 0.15", "32 0.15", "4 -0.65", "5 -0.65", "6 -0.57", "7 -0.75", "8 -0.9", "9 0.21" } }, { 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 { "10", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "5 2 15 20 21 22 rings", "6 10 11 16 17 18 19 rings", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 22, 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 22 } } }