PC-Compounds ::= { { id { id cid 70732340 }, 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 }, element { cl, o, o, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 14, 18, 14, 15, 16, 10, 39, 40, 17, 18, 19, 8, 9, 10, 25, 11, 26, 27, 12, 28, 29, 14, 30, 13, 31, 32, 13, 33, 34, 35, 36, 17, 37, 38, 18, 41, 42, 43, 44, 20, 21, 22, 23, 45, 24, 46, 24, 47, 48 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 7, bottom 14, below 30, parity clockwise, 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 }, conformers { { x { { -22364, 10, -4 }, { 24054, 10, -4 }, { -22519, 10, -4 }, { 593, 10, -3 }, { 37372, 10, -4 }, { -21237, 10, -4 }, { 37688, 10, -4 }, { 47675, 10, -4 }, { 28922, 10, -4 }, { 29049, 10, -4 }, { 56072, 10, -4 }, { 37353, 10, -4 }, { 47325, 10, -4 }, { 19552, 10, -4 }, { 871, 10, -4 }, { -3844, 10, -4 }, { -14077, 10, -4 }, { -1652, 10, -3 }, { -33348, 10, -4 }, { -34894, 10, -4 }, { -4367, 10, -3 }, { -46763, 10, -4 }, { -55541, 10, -4 }, { -57087, 10, -4 }, { 43457, 10, -4 }, { 54607, 10, -4 }, { 42339, 10, -4 }, { 22452, 10, -4 }, { 22339, 10, -4 }, { 24081, 10, -4 }, { 62627, 10, -4 }, { 62571, 10, -4 }, { 42761, 10, -4 }, { 30799, 10, -4 }, { 53644, 10, -4 }, { 41891, 10, -4 }, { 3134, 10, -4 }, { 6003, 10, -4 }, { 43123, 10, -4 }, { 31454, 10, -4 }, { -6543, 10, -4 }, { 589, 10, -4 }, { -16264, 10, -4 }, { -17616, 10, -4 }, { -42666, 10, -4 }, { -48129, 10, -4 }, { -63585, 10, -4 }, { -66331, 10, -4 } }, y { { -19955, 10, -4 }, { 20586, 10, -4 }, { 10286, 10, -4 }, { 14898, 10, -4 }, { 21782, 10, -4 }, { 7096, 10, -4 }, { -552, 10, -4 }, { -5631, 10, -4 }, { -12024, 10, -4 }, { 10652, 10, -4 }, { -17206, 10, -4 }, { -23589, 10, -4 }, { -28553, 10, -4 }, { 15836, 10, -4 }, { 9476, 10, -4 }, { 19758, 10, -4 }, { 11686, 10, -4 }, { 11352, 10, -4 }, { -512, 10, -4 }, { -12975, 10, -4 }, { 4814, 10, -4 }, { -20113, 10, -4 }, { -2324, 10, -4 }, { -14788, 10, -4 }, { 3316, 10, -4 }, { 2274, 10, -4 }, { -8918, 10, -4 }, { -15737, 10, -4 }, { -8618, 10, -4 }, { 6755, 10, -4 }, { -20981, 10, -4 }, { -13584, 10, -4 }, { -20334, 10, -4 }, { -3183, 10, -3 }, { -36368, 10, -4 }, { -3313, 10, -3 }, { -1247, 10, -4 }, { 14282, 10, -4 }, { 19073, 10, -4 }, { 29347, 10, -4 }, { 29991, 10, -4 }, { 20048, 10, -4 }, { 22361, 10, -4 }, { 6346, 10, -4 }, { 1454, 10, -3 }, { -29839, 10, -4 }, { 1828, 10, -4 }, { -20343, 10, -4 } }, z { { 12811, 10, -4 }, { 14405, 10, -4 }, { 21846, 10, -4 }, { 962, 10, -4 }, { -10857, 10, -4 }, { -1412, 10, -4 }, { -822, 10, -4 }, { -11308, 10, -4 }, { 4383, 10, -4 }, { -6579, 10, -4 }, { -5957, 10, -4 }, { 971, 10, -3 }, { -712, 10, -4 }, { 3953, 10, -4 }, { -11618, 10, -4 }, { 10614, 10, -4 }, { -13314, 10, -4 }, { 11135, 10, -4 }, { -2886, 10, -4 }, { 3182, 10, -4 }, { -10608, 10, -4 }, { 153, 10, -3 }, { -12263, 10, -4 }, { -6194, 10, -4 }, { 7712, 10, -4 }, { -14375, 10, -4 }, { -20319, 10, -4 }, { -3666, 10, -4 }, { 12452, 10, -4 }, { -15446, 10, -4 }, { -13887, 10, -4 }, { 2104, 10, -4 }, { 18683, 10, -4 }, { 12748, 10, -4 }, { 3654, 10, -4 }, { -907, 10, -3 }, { -11726, 10, -4 }, { -20008, 10, -4 }, { -18815, 10, -4 }, { -14292, 10, -4 }, { 7772, 10, -4 }, { 20621, 10, -4 }, { -14566, 10, -4 }, { -22202, 10, -4 }, { -15358, 10, -4 }, { 619, 10, -3 }, { -18264, 10, -4 }, { -748, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04374A3400000003" }, { 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 { 739432, 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 { 35522, 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 13551483553013748820", "117089 54 17984714311785626446", "11719270 70 18264202677543383040", "11796584 16 18413672409330085039", "12596602 18 15410607082279482558", "12633257 1 18199201602116735522", "12760667 363 18272369750570755023", "12788726 201 17704085009354281417", "12895836 83 12468649325865538607", "12925494 130 10518893023343860403", "13103583 49 17917163714207584299", "13402501 40 18334575737224462222", "13533116 47 18342737455139415081", "13955234 65 18056754553812241056", "14178342 30 16772685303540400024", "14251751 18 18114165411885596018", "14341114 328 12751233748553016475", "14848178 5 18341326717312559594", "14866123 147 18053102822524980217", "14910302 57 18187633722207172733", "14931854 50 18187368679992315734", "15183329 4 18260260820677207677", "15188451 53 15625927782036976053", "15352361 1 18411136905325360234", "15475509 8 17603863365574623981", "15664445 248 17458904959043151884", "17349148 13 16988567952497872517", "17857418 61 18413108342342248910", "193927 3 18059582373142963566", "19784866 240 18341051834962760580", "20028762 73 17560794459257861095", "20645477 70 18259981591678391812", "21033650 10 16733257946250461397", "21279426 13 18335973199987439671", "21315764 119 17968091980815918519", "21703447 108 18201145633502184088", "21756936 100 9006756693248658132", "21857420 4 11547009757196721110", "2215653 11 18335410275693279911", "22393880 68 18040989622748202879", "23227448 37 9078819806187595265", "23559900 14 18334852861456986469", "25222932 49 17485077832350949815", "2838139 119 8574428699458154290", "2871803 45 18114180847913603074", "3004659 81 18259981570024213582", "312423 11 18131361812256637712", "312425 83 17385445435744095588", "33382 64 18337113479376366811", "339767 52 18410004412918122474", "345986 75 17274827973399737873", "34797466 226 17386285523306066413", "3729539 64 18188484675746622475", "38570 142 13325421862653077226", "4017518 198 15162323780900645674", "46194498 28 16952548024375339023", "463206 1 18341047540186043975", "465052 167 18131915983101272910", "474 4 9727633895212934884", "5104073 3 17632580443858417697", "59682541 35 18201422689896030762", "59682541 52 18262221279942960527", "7970288 3 18199468766843522238", "960060 61 17748830704735913134", "9709674 26 18188208835608287195" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4691, 10, -1 }, { 1312, 10, -2 }, { 285, 10, -2 }, { 146, 10, -2 }, { 96, 10, -2 }, { 83, 10, -2 }, { 34, 10, -2 }, { 9, 10, 0 }, { -433, 10, -2 }, { -231, 10, -2 }, { 57, 10, -2 }, { 49, 10, -2 }, { -44, 10, -2 }, { -1, 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 { 976585, 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 { 2659, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 22, 137, 111, 169, 1, 83, 13, 88, 103, 128, 86, 98, 59, 20, 9, 108, 78, 28, 38, 47, 160, 89, 87, 119, 50, 79, 162, 81, 49, 33, 120, 109, 172, 40, 136, 24, 147, 66, 53, 151, 17, 158, 69, 74, 133, 142, 91, 62, 153, 166, 161, 95, 10, 93, 99, 152, 145, 114, 123, 157, 170, 41, 57, 7, 96, 43, 27, 115, 85, 60, 121, 141, 42, 138, 129, 126, 127, 35, 167, 140, 39, 107, 117, 154, 11, 84, 132, 19, 155, 159, 32, 70, 44, 100, 61, 45, 37, 75, 134, 171, 149, 110, 77, 144, 148, 102, 21, 90, 124, 23, 72, 51, 139, 106, 112, 71, 146, 52, 4, 150, 92, 65, 101, 55, 15, 63, 68, 164, 6, 34, 80, 67, 29, 12, 122, 58, 97, 18, 131, 118, 165, 125, 56, 173, 105, 163, 54, 30, 36, 64, 26, 168, 113, 46, 73, 2, 48, 16, 94, 14, 135, 25, 104, 116, 8, 82, 143, 156, 31, 130, 5, 76 } } } } }, 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 { "24", "1 -0.18", "10 0.33", "14 0.57", "15 0.3", "16 0.36", "17 0.3", "18 0.57", "19 0.12", "2 -0.57", "20 0.18", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "39 0.36", "4 -0.66", "40 0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.99", "6 -0.48" } }, { 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 { 62, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "6 19 20 21 22 23 24 rings", "6 4 6 15 16 17 18 rings", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }