PC-Compounds ::= { { id { id cid 60196429 }, 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, 44, 45, 46, 47, 48, 49 }, element { s, o, o, o, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 2, 3, 4, 9, 49, 8, 10, 12, 9, 11, 12, 8, 9, 14, 16, 18, 19, 24, 20, 21, 25, 26, 14, 15, 17, 27, 22, 23, 28, 17, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, double, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -435, 10, -4 }, { -11897, 10, -4 }, { 12229, 10, -4 }, { -2137, 10, -4 }, { -12075, 10, -4 }, { -18028, 10, -4 }, { 5419, 10, -4 }, { 1579, 10, -4 }, { -4509, 10, -4 }, { -16818, 10, -4 }, { -28809, 10, -4 }, { -21804, 10, -4 }, { 28801, 10, -4 }, { 19072, 10, -4 }, { 43264, 10, -4 }, { 11507, 10, -4 }, { 25026, 10, -4 }, { -24943, 10, -4 }, { -24928, 10, -4 }, { -37601, 10, -4 }, { -37619, 10, -4 }, { 4735, 10, -3 }, { 47355, 10, -4 }, { -8671, 10, -4 }, { -25875, 10, -4 }, { -32338, 10, -4 }, { 22957, 10, -4 }, { 49249, 10, -4 }, { 9516, 10, -4 }, { 32487, 10, -4 }, { -19178, 10, -4 }, { -27493, 10, -4 }, { -34325, 10, -4 }, { -27479, 10, -4 }, { -19151, 10, -4 }, { -34309, 10, -4 }, { -43165, 10, -4 }, { -44934, 10, -4 }, { -31517, 10, -4 }, { -43229, 10, -4 }, { -3154, 10, -3 }, { -4494, 10, -3 }, { 42438, 10, -4 }, { 58171, 10, -4 }, { 44715, 10, -4 }, { 42628, 10, -4 }, { 44572, 10, -4 }, { 58202, 10, -4 }, { -10517, 10, -4 } }, y { { -26713, 10, -4 }, { -3375, 10, -3 }, { -28216, 10, -4 }, { -31166, 10, -4 }, { 17285, 10, -4 }, { -6109, 10, -4 }, { 377, 10, -4 }, { 13998, 10, -4 }, { -9556, 10, -4 }, { 3149, 10, -3 }, { -16467, 10, -4 }, { 7285, 10, -4 }, { 7089, 10, -4 }, { -291, 10, -3 }, { 3438, 10, -4 }, { 23931, 10, -4 }, { 20484, 10, -4 }, { 35048, 10, -4 }, { 34796, 10, -4 }, { -1587, 10, -3 }, { -15636, 10, -4 }, { -4538, 10, -4 }, { -4291, 10, -4 }, { 38706, 10, -4 }, { -26688, 10, -4 }, { 9943, 10, -4 }, { -12853, 10, -4 }, { 1265, 10, -3 }, { 3457, 10, -3 }, { 28388, 10, -4 }, { 32963, 10, -4 }, { 45704, 10, -4 }, { 29432, 10, -4 }, { 4545, 10, -3 }, { 32531, 10, -4 }, { 29169, 10, -4 }, { -6467, 10, -4 }, { -24012, 10, -4 }, { -16924, 10, -4 }, { -6239, 10, -4 }, { -16344, 10, -4 }, { -23794, 10, -4 }, { -14319, 10, -4 }, { -6237, 10, -4 }, { 931, 10, -4 }, { -14154, 10, -4 }, { 1274, 10, -4 }, { -5811, 10, -4 }, { -43333, 10, -4 } }, z { { 367, 10, -4 }, { -8847, 10, -4 }, { -6541, 10, -4 }, { 14057, 10, -4 }, { -52, 10, -4 }, { 172, 10, -4 }, { 113, 10, -4 }, { -2, 10, -3 }, { 207, 10, -4 }, { -2, 10, -2 }, { 262, 10, -4 }, { 43, 10, -4 }, { 52, 10, -4 }, { 147, 10, -4 }, { 86, 10, -4 }, { -114, 10, -4 }, { -78, 10, -4 }, { 12367, 10, -4 }, { -12843, 10, -4 }, { -12356, 10, -4 }, { 12854, 10, -4 }, { -12443, 10, -4 }, { 12767, 10, -4 }, { -266, 10, -4 }, { 1815, 10, -4 }, { 13, 10, -4 }, { 1482, 10, -4 }, { -3, 10, -4 }, { -216, 10, -4 }, { -154, 10, -4 }, { 21449, 10, -4 }, { 12398, 10, -4 }, { 12977, 10, -4 }, { -1309, 10, -3 }, { -21875, 10, -4 }, { -13353, 10, -4 }, { -13092, 10, -4 }, { -12305, 10, -4 }, { -21404, 10, -4 }, { 13332, 10, -4 }, { 21949, 10, -4 }, { 13062, 10, -4 }, { -12863, 10, -4 }, { -12549, 10, -4 }, { -21564, 10, -4 }, { 13314, 10, -4 }, { 21786, 10, -4 }, { 12978, 10, -4 }, { -10712, 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 "0396864D00000001" }, { 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 { 865821, 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 { 45753, 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 { "10319926 262 18198035077353950424", "10411042 1 17907015428422313686", "104564 63 18410293601138651241", "10693767 8 17986654069255576199", "10967382 1 17978792633629546260", "11680986 33 18051418361651508224", "116883 192 18341617078845397428", "12403259 226 18342174522376457904", "12422481 6 18268170689857493755", "12507560 14 18124602135212388075", "12553582 1 18266745873043081348", "12788726 201 18338519746005428896", "13140716 1 18122627420729186570", "13583140 156 14620525505649183982", "138480 1 16465865235126563541", "14022347 108 18116997886745181008", "14178342 30 18268144271471782288", "14251751 93 18339361868542829320", "14790565 3 18266476449856185057", "14955137 171 18122080950966343043", "15042514 8 18337955713219537291", "15927050 60 18053387587346165733", "16752209 62 18336253596489508936", "16945 1 18341050804149464902", "19591789 44 18339369578024956296", "20510252 161 18342738546077413544", "20600515 1 17913507992695888265", "20739085 24 18047218472627178609", "20775438 99 16543786018465692063", "20905425 154 18341615850195035654", "21285901 2 18201451310344917886", "22182313 1 18198634241348218582", "22907989 373 18187086173701020453", "23184049 59 18195256739401869067", "2334 1 18194402414746283801", "23402539 116 18271238430109346831", "23419403 2 16318005334106185127", "23558518 356 18262525779643297531", "23559900 14 18054224603753513888", "23566358 2 18196363724404466365", "238 59 16816549061763725525", "266924 87 18338789031733000527", "2748010 2 18196379121471968366", "283562 15 18411133649723988033", "3027735 51 18413106130608392131", "3084891 72 18337382846334354954", "3091708 16 9201125072687413232", "350125 39 18410582794304202192", "352729 6 18410013272923528884", "58807428 26 18120933911061274928", "589210 1 18194401087506229419", "59554788 170 18265905824463513260", "59755656 215 18341619148692502143", "7364860 26 17620188737644638520", "81228 2 18338238296429510296", "9862522 239 18339637837149888057" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45957, 10, -2 }, { 719, 10, -2 }, { 459, 10, -2 }, { 114, 10, -2 }, { 703, 10, -2 }, { 92, 10, -2 }, { 6, 10, -2 }, { -57, 10, -2 }, { -1, 10, -2 }, { -418, 10, -2 }, { -7, 10, -2 }, { -24, 10, -2 }, { -14, 10, -2 }, { 2, 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 { 961284, 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 { 2654, 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, 19, 10, 16, 8, 5, 15, 12, 20, 3, 11, 14, 2, 18, 17, 6, 13, 7, 4, 9 } } } } }, 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 { "20", "1 1.49", "10 0.14", "11 0.14", "12 -0.15", "13 -0.14", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "2 -0.68", "26 0.15", "27 0.15", "29 0.15", "3 -0.65", "30 0.15", "4 -0.65", "49 0.5", "5 -0.14", "6 -0.14", "9 -0.01" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 10 18 19 hydrophobe", "3 11 20 21 hydrophobe", "3 15 22 23 hydrophobe", "4 1 2 3 4 anion", "6 5 6 7 8 9 12 rings", "6 7 8 13 14 16 17 rings" } } }, count { heavy-atom 23, 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 } } }