PC-Compounds ::= { { id { id cid 56846685 }, 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 }, element { f, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 22 }, aid2 { 16, 17, 36, 21, 37, 7, 8, 27, 11, 19, 7, 9, 23, 24, 25, 26, 10, 13, 12, 14, 11, 15, 16, 17, 28, 19, 29, 18, 30, 20, 31, 22, 21, 21, 32, 33, 22, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, double, double, 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 }, conformers { { x { { -64423, 10, -4 }, { 58398, 10, -4 }, { 71241, 10, -4 }, { -568, 10, -3 }, { -39258, 10, -4 }, { 17936, 10, -4 }, { 7567, 10, -4 }, { -17172, 10, -4 }, { 32151, 10, -4 }, { -30085, 10, -4 }, { -40991, 10, -4 }, { 38844, 10, -4 }, { -15354, 10, -4 }, { 38592, 10, -4 }, { -32262, 10, -4 }, { -53816, 10, -4 }, { 51978, 10, -4 }, { 51727, 10, -4 }, { -26631, 10, -4 }, { -45197, 10, -4 }, { 5842, 10, -3 }, { -55983, 10, -4 }, { 16514, 10, -4 }, { 16312, 10, -4 }, { 8862, 10, -4 }, { 952, 10, -3 }, { -6829, 10, -4 }, { 33798, 10, -4 }, { -5685, 10, -4 }, { 33472, 10, -4 }, { -24198, 10, -4 }, { 56624, 10, -4 }, { -25835, 10, -4 }, { -46848, 10, -4 }, { -6611, 10, -3 }, { 52401, 10, -4 }, { 74047, 10, -4 } }, y { { -8746, 10, -4 }, { -4321, 10, -4 }, { -6952, 10, -4 }, { 6011, 10, -4 }, { -19167, 10, -4 }, { 11979, 10, -4 }, { 787, 10, -4 }, { -2244, 10, -4 }, { 6938, 10, -4 }, { 3103, 10, -4 }, { -5843, 10, -4 }, { 3599, 10, -4 }, { -15969, 10, -4 }, { 5609, 10, -4 }, { 16954, 10, -4 }, { -527, 10, -4 }, { -107, 10, -3 }, { 942, 10, -4 }, { -23925, 10, -4 }, { 21998, 10, -4 }, { -2398, 10, -4 }, { 13243, 10, -4 }, { 17727, 10, -4 }, { 19195, 10, -4 }, { -4557, 10, -4 }, { -6305, 10, -4 }, { 16046, 10, -4 }, { 4618, 10, -4 }, { -20778, 10, -4 }, { 8159, 10, -4 }, { 24215, 10, -4 }, { -51, 10, -4 }, { -34725, 10, -4 }, { 32705, 10, -4 }, { 17088, 10, -4 }, { -2772, 10, -4 }, { -7215, 10, -4 } }, z { { 123, 10, -3 }, { 20906, 10, -4 }, { -3602, 10, -4 }, { -115, 10, -3 }, { -779, 10, -4 }, { -1339, 10, -4 }, { -2171, 10, -4 }, { -1012, 10, -4 }, { -1909, 10, -4 }, { 17, 10, -4 }, { 98, 10, -4 }, { 9866, 10, -4 }, { -1913, 10, -4 }, { -14209, 10, -4 }, { 949, 10, -4 }, { 112, 10, -3 }, { 9339, 10, -4 }, { -14736, 10, -4 }, { -1752, 10, -4 }, { 1963, 10, -4 }, { -2962, 10, -4 }, { 2047, 10, -4 }, { 7914, 10, -4 }, { -946, 10, -3 }, { -11668, 10, -4 }, { 5976, 10, -4 }, { -803, 10, -4 }, { 19444, 10, -4 }, { -2758, 10, -4 }, { -2345, 10, -3 }, { 938, 10, -4 }, { -24387, 10, -4 }, { -2434, 10, -4 }, { 2685, 10, -4 }, { 2835, 10, -4 }, { 28406, 10, -4 }, { -12911, 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 "0363695D00000002" }, { 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 { 706322, 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 { 40632, 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 17632284701975918720", "10299344 5 18040155102698295314", "10411042 1 18051694640937161415", "10638233 991 17095535010563565452", "10912923 1 17967816072011386252", "11315181 36 18260270771847679789", "11405975 8 18339078293285192360", "11488393 25 13768746981869730568", "11524674 6 17561645459982967215", "11545043 162 18130505318357218722", "11646440 116 17846787312161494313", "11796584 16 18342742910370769606", "12107183 9 17612020486978388328", "12236239 1 17821730541538949917", "12390115 104 18129673985273719761", "12616971 3 17458059370244934154", "13533116 47 16950278478215839872", "14251764 18 18186803591170853116", "14848160 23 17203330013726974646", "15042514 8 18194968667988887919", "15183329 4 18260267442952327558", "15250474 111 18188200000739850890", "15348495 7 17845927541603129986", "15419008 47 17489868215714470328", "15537594 2 17603864490602620082", "15799311 1 16877953719515487962", "17844677 252 18341900718227662520", "1813 80 16950287269507466902", "19489759 90 18202565072995830649", "20281389 69 18113899364210230341", "21033648 29 17060327505501042232", "21267235 1 18335708282167677131", "21315763 178 17967525775551450050", "220451 1 17821730537760791362", "22061861 79 16917355813886938980", "23081809 10 17894915135111373364", "23402539 116 18343861130680713445", "23522609 53 17677638404774729260", "23559900 14 18271522116889025232", "3004659 81 18334018298436242140", "351380 3 17603580825050092056", "3545911 37 18272091582328426679", "4015057 19 16558171813669985785", "4073 2 18042410295652117834", "4214541 1 18411983567732896013", "44062 13 18270964656030317663", "5104073 3 18339083812328756737", "5385378 56 18127986221623424043", "542803 24 17603588529862796300", "559249 180 18409166597462325199", "573450 72 18335134319242934098", "59755656 215 18272093747430008502", "59755656 520 16950285122329780435", "7226269 152 18131071511095727897", "9965369 4 18409165476517916179", "9981440 41 18410017615943223659", "9995097 60 18060140929281712950" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 42378, 10, -2 }, { 1812, 10, -2 }, { 179, 10, -2 }, { 106, 10, -2 }, { 122, 10, -1 }, { 35, 10, -2 }, { -16, 10, -2 }, { 24, 10, -2 }, { -144, 10, -2 }, { -323, 10, -2 }, { 3, 10, -2 }, { 227, 10, -2 }, { -1, 10, -2 }, { -46, 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 { 930042, 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 { 229, 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 { 2, 33, 41, 50, 1, 12, 49, 39, 34, 44, 15, 7, 31, 36, 62, 46, 16, 60, 57, 47, 30, 11, 29, 28, 19, 22, 9, 61, 37, 40, 3, 58, 8, 27, 54, 51, 42, 45, 10, 55, 35, 5, 13, 32, 43, 48, 23, 56, 24, 52, 14, 26, 38, 20, 4, 17, 59, 25, 18, 21, 6, 53 } } } } }, 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 -0.19", "11 0.31", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "17 0.08", "18 -0.15", "19 0.16", "2 -0.53", "20 -0.15", "21 0.08", "22 -0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.45", "37 0.45", "4 -0.87", "5 -0.62", "6 0.14", "7 0.37", "8 0.1", "9 -0.14" } }, { 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 { "8", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 acceptor", "6 10 11 15 16 20 22 rings", "6 5 8 10 11 13 19 rings", "6 9 12 14 17 18 21 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 54 } } }