PC-Compounds ::= { { id { id cid 57774142 }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, o, o, o, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 32, 32, 33 }, aid2 { 14, 41, 15, 42, 17, 43, 19, 20, 51, 23, 52, 22, 30, 57, 31, 16, 28, 29, 31, 55, 56, 14, 15, 16, 34, 14, 17, 18, 35, 36, 19, 20, 22, 37, 21, 25, 19, 23, 24, 26, 27, 24, 26, 31, 38, 39, 40, 30, 32, 44, 45, 46, 47, 48, 49, 50, 33, 33, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 16, below 34, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 18, below 35, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 13, below 36, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 19, bottom 12, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 10, top 12, bottom 22, below 37, parity any, type tetrahedral }, tetrahedral { center 17, above 3, top 21, bottom 13, below 25, parity counterclockwise, type tetrahedral } }, 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, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -1893, 10, -4 }, { -24427, 10, -4 }, { 19784, 10, -4 }, { 648, 10, -4 }, { -1411, 10, -3 }, { 19673, 10, -4 }, { -34635, 10, -4 }, { 36016, 10, -4 }, { -17013, 10, -4 }, { -30891, 10, -4 }, { -39692, 10, -4 }, { -16071, 10, -4 }, { 9339, 10, -4 }, { -3349, 10, -4 }, { -14937, 10, -4 }, { -29106, 10, -4 }, { 22694, 10, -4 }, { 10348, 10, -4 }, { -111, 10, -3 }, { -18013, 10, -4 }, { 30564, 10, -4 }, { -2959, 10, -3 }, { 19617, 10, -4 }, { -24362, 10, -4 }, { 31828, 10, -4 }, { 29297, 10, -4 }, { 39645, 10, -4 }, { -43777, 10, -4 }, { -29895, 10, -4 }, { 36911, 10, -4 }, { -26447, 10, -4 }, { 47176, 10, -4 }, { 45778, 10, -4 }, { -17051, 10, -4 }, { 7354, 10, -4 }, { -4448, 10, -4 }, { -37569, 10, -4 }, { 26877, 10, -4 }, { 34685, 10, -4 }, { 41008, 10, -4 }, { 541, 10, -3 }, { -24171, 10, -4 }, { 15715, 10, -4 }, { 40994, 10, -4 }, { -51638, 10, -4 }, { -42939, 10, -4 }, { -47591, 10, -4 }, { -19952, 10, -4 }, { -37139, 10, -4 }, { -31909, 10, -4 }, { -16737, 10, -4 }, { 12977, 10, -4 }, { 54113, 10, -4 }, { 51669, 10, -4 }, { -47211, 10, -4 }, { -42447, 10, -4 }, { 42036, 10, -4 } }, y { { -7485, 10, -4 }, { 1971, 10, -4 }, { -30157, 10, -4 }, { 8053, 10, -4 }, { 26225, 10, -4 }, { 20968, 10, -4 }, { -407, 10, -4 }, { 27914, 10, -4 }, { 32575, 10, -4 }, { -23883, 10, -4 }, { 28499, 10, -4 }, { -11705, 10, -4 }, { -14824, 10, -4 }, { -15578, 10, -4 }, { 181, 10, -3 }, { -11604, 10, -4 }, { -19743, 10, -4 }, { -804, 10, -4 }, { 3346, 10, -4 }, { 13959, 10, -4 }, { -8646, 10, -4 }, { 27, 10, -3 }, { 819, 10, -3 }, { 13359, 10, -4 }, { -25799, 10, -4 }, { 4777, 10, -4 }, { -11798, 10, -4 }, { -23753, 10, -4 }, { -35596, 10, -4 }, { 14654, 10, -4 }, { 25728, 10, -4 }, { -1868, 10, -4 }, { 11352, 10, -4 }, { -19301, 10, -4 }, { -21463, 10, -4 }, { -25842, 10, -4 }, { -10354, 10, -4 }, { -34184, 10, -4 }, { -18431, 10, -4 }, { -29908, 10, -4 }, { -11142, 10, -4 }, { 1073, 10, -3 }, { -37525, 10, -4 }, { -22092, 10, -4 }, { -18316, 10, -4 }, { -20088, 10, -4 }, { -33964, 10, -4 }, { -37233, 10, -4 }, { -35213, 10, -4 }, { -44731, 10, -4 }, { 33448, 10, -4 }, { 21733, 10, -4 }, { -4464, 10, -4 }, { 19006, 10, -4 }, { 22565, 10, -4 }, { 3676, 10, -3 }, { 33064, 10, -4 } }, z { { -11821, 10, -4 }, { 26448, 10, -4 }, { -7158, 10, -4 }, { 33478, 10, -4 }, { 12401, 10, -4 }, { 15441, 10, -4 }, { -20864, 10, -4 }, { -3779, 10, -4 }, { -16142, 10, -4 }, { -7896, 10, -4 }, { -14651, 10, -4 }, { 8079, 10, -4 }, { 8592, 10, -4 }, { -216, 10, -4 }, { 15757, 10, -4 }, { -176, 10, -4 }, { 2212, 10, -4 }, { 13801, 10, -4 }, { 22276, 10, -4 }, { 7189, 10, -4 }, { -4714, 10, -4 }, { -9661, 10, -4 }, { 10209, 10, -4 }, { -4659, 10, -4 }, { 13073, 10, -4 }, { -451, 10, -4 }, { -15009, 10, -4 }, { -14819, 10, -4 }, { 811, 10, -4 }, { -6956, 10, -4 }, { -12355, 10, -4 }, { -2122, 10, -3 }, { -1722, 10, -3 }, { 15974, 10, -4 }, { 17145, 10, -4 }, { -3809, 10, -4 }, { 6746, 10, -4 }, { 18111, 10, -4 }, { 20658, 10, -4 }, { 8697, 10, -4 }, { -1709, 10, -3 }, { 30673, 10, -4 }, { -2286, 10, -4 }, { -18242, 10, -4 }, { -9446, 10, -4 }, { -25088, 10, -4 }, { -16176, 10, -4 }, { 5021, 10, -4 }, { 9036, 10, -4 }, { -4926, 10, -4 }, { 6486, 10, -4 }, { 22426, 10, -4 }, { -2916, 10, -3 }, { -22207, 10, -4 }, { -11283, 10, -4 }, { -1986, 10, -3 }, { -9417, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0371903E00000003" }, { 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 { 1197554, 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 { 91495, 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 { "10498660 4 18188765166594950172", "10863032 1 18408316670599770839", "10928967 22 14261360128547798156", "11578080 2 18200572766316223976", "11640471 11 16588566644267195025", "12363563 72 16199568200393198792", "12788726 201 18041830809895459891", "13224815 77 17967823751317777526", "13583140 156 17606981502397657379", "14468879 13 17968387761833001185", "15324884 4 17619059972868516171", "15475509 35 12458156777308773365", "15664445 248 17975678795689162821", "16945 1 18272369711488931330", "17492 54 17682952559119290837", "17809404 112 16700583772034344758", "17921350 177 15800152786248464172", "18981168 100 15864363389115699754", "19930381 70 17974287930332932629", "20775438 99 17910351166322143565", "22182313 1 17845636166325875467", "22393880 68 18411141320936466622", "22907989 373 18272653433023480077", "22956985 138 13060086831658456416", "23559900 14 18267559382656874115", "238 59 18335420175455525948", "3380486 77 15675410434629358962", "340366 18 17974560295583761838", "3493558 16 14858569790142448060", "460360 51 18261394391222022418", "469060 322 17973179592431260442", "57527585 21 17532962564399305469", "70251023 43 17560522922872194207" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61634, 10, -2 }, { 821, 10, -2 }, { 366, 10, -2 }, { 238, 10, -2 }, { 342, 10, -2 }, { 12, 10, -2 }, { 104, 10, -2 }, { -17, 10, -2 }, { -566, 10, -2 }, { -209, 10, -2 }, { -96, 10, -2 }, { -22, 10, -2 }, { 63, 10, -2 }, { -18, 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 { 1367161, 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 { 3208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 18, 19, 11, 5, 2, 9, 1, 16, 12, 21, 6, 14, 7, 4, 25, 10, 17, 15, 24, 13, 23, 26, 22, 20, 8 } } } } }, 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 { "42", "1 -0.68", "10 -0.81", "11 -0.8", "13 0.14", "14 0.28", "15 0.48", "16 0.33", "17 0.42", "18 -0.12", "19 0.49", "2 -0.68", "20 -0.06", "21 -0.14", "22 0.49", "23 0.05", "24 0.03", "26 0.03", "27 -0.15", "28 0.27", "29 0.27", "3 -0.68", "30 0.08", "31 0.62", "32 -0.15", "33 -0.15", "4 -0.57", "41 0.4", "42 0.4", "43 0.4", "44 0.15", "5 -0.53", "51 0.45", "52 0.45", "53 0.15", "54 0.15", "55 0.37", "56 0.37", "57 0.45", "6 -0.53", "7 -0.57", "8 -0.53", "9 -0.57" } }, { 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 { 26, 10, -1 } }, { 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 { "18", "1 1 acceptor", "1 1 donor", "1 10 cation", "1 11 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 12 13 14 15 18 19 rings", "6 12 15 16 20 22 24 rings", "6 13 17 18 21 23 26 rings", "6 21 26 27 30 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 6, atom-chiral-def 2, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 168 } } }