PC-Compounds ::= { { id { id cid 70867607 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21 }, aid2 { 15, 19, 12, 34, 12, 5, 6, 7, 22, 8, 9, 12, 23, 24, 10, 11, 13, 25, 14, 26, 16, 27, 17, 28, 15, 29, 15, 30, 18, 31, 18, 32, 33, 20, 35, 21, 36, 37, 38, 39 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 22, parity any, type tetrahedral }, planar { left 19, ltop 1, lbottom 35, right 20, rtop 21, rbottom 36, parity any, type planar } }, 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 }, conformers { { x { { 38737, 10, -4 }, { -27226, 10, -4 }, { -1549, 10, -3 }, { -17672, 10, -4 }, { -2421, 10, -4 }, { -24579, 10, -4 }, { -23386, 10, -4 }, { 3104, 10, -4 }, { 5883, 10, -4 }, { -2303, 10, -3 }, { -29088, 10, -4 }, { -2182, 10, -3 }, { 16936, 10, -4 }, { 19715, 10, -4 }, { 25241, 10, -4 }, { -28375, 10, -4 }, { -34434, 10, -4 }, { -34078, 10, -4 }, { 45844, 10, -4 }, { 59113, 10, -4 }, { 67027, 10, -4 }, { -19681, 10, -4 }, { -3547, 10, -3 }, { -2147, 10, -3 }, { -3158, 10, -4 }, { 1735, 10, -4 }, { -18608, 10, -4 }, { -29434, 10, -4 }, { 21169, 10, -4 }, { 26122, 10, -4 }, { -28093, 10, -4 }, { -38846, 10, -4 }, { -38232, 10, -4 }, { -25487, 10, -4 }, { 39855, 10, -4 }, { 64627, 10, -4 }, { 72361, 10, -4 }, { 60717, 10, -4 }, { 744, 10, -2 } }, y { { 5972, 10, -4 }, { 38901, 10, -4 }, { 33063, 10, -4 }, { 4697, 10, -4 }, { 5019, 10, -4 }, { 15827, 10, -4 }, { -8957, 10, -4 }, { 1609, 10, -4 }, { 8745, 10, -4 }, { -18137, 10, -4 }, { -12545, 10, -4 }, { 29912, 10, -4 }, { 1924, 10, -4 }, { 9059, 10, -4 }, { 5649, 10, -4 }, { -30907, 10, -4 }, { -25314, 10, -4 }, { -34494, 10, -4 }, { -5387, 10, -4 }, { -6163, 10, -4 }, { -18476, 10, -4 }, { 7435, 10, -4 }, { 14534, 10, -4 }, { 15254, 10, -4 }, { -1263, 10, -4 }, { 1142, 10, -3 }, { -15487, 10, -4 }, { -5728, 10, -4 }, { -719, 10, -4 }, { 11983, 10, -4 }, { -38057, 10, -4 }, { -28123, 10, -4 }, { -44438, 10, -4 }, { 48144, 10, -4 }, { -13759, 10, -4 }, { 2564, 10, -4 }, { -21676, 10, -4 }, { -26767, 10, -4 }, { -16418, 10, -4 } }, z { { 3298, 10, -4 }, { 8396, 10, -4 }, { -10193, 10, -4 }, { -3936, 10, -4 }, { -1989, 10, -4 }, { 4564, 10, -4 }, { -2102, 10, -4 }, { 10356, 10, -4 }, { -12559, 10, -4 }, { -12597, 10, -4 }, { 10112, 10, -4 }, { -23, 10, -3 }, { 12131, 10, -4 }, { -10783, 10, -4 }, { 1562, 10, -4 }, { -10879, 10, -4 }, { 1183, 10, -3 }, { 1334, 10, -4 }, { 614, 10, -4 }, { 198, 10, -3 }, { -91, 10, -3 }, { -14407, 10, -4 }, { 408, 10, -3 }, { 15064, 10, -4 }, { 1875, 10, -3 }, { -22239, 10, -4 }, { -22165, 10, -4 }, { 18551, 10, -4 }, { 21784, 10, -4 }, { -19059, 10, -4 }, { -19049, 10, -4 }, { 21348, 10, -4 }, { 2675, 10, -4 }, { 5609, 10, -4 }, { -2728, 10, -4 }, { 5374, 10, -4 }, { 8092, 10, -4 }, { -4266, 10, -4 }, { -8729, 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 "04395A9700000001" }, { 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 { 563882, 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 { 35579, 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 { "11405975 8 18341045230015423816", "11545043 162 18201711835304432810", "11796584 16 18198341759351782578", "11809386 21 18334005069794994050", "12549972 3 17630864080796079040", "12553582 1 18051705622287140759", "12633257 1 16414365652359159095", "12643181 29 18124317096062402694", "12788726 201 18192172548940039845", "13009979 54 18260838136795275620", "13140716 1 18339929341466442313", "13583140 156 17774991393838969288", "13955234 65 17043738383852911835", "14251751 93 18410011001234326730", "14844126 61 18411979165365180507", "15042514 8 18410296930339640353", "15230672 131 17977107856417241846", "17492 89 18337110180778160302", "17844677 252 18342459245076685016", "1813 80 18054524770153304519", "19141452 34 18264209098197289132", "193927 3 18114463482558279842", "20361792 2 18051971721555121231", "22112679 90 18193575564880401329", "23379529 103 17680156466870298122", "23503958 8 18409727365983751914", "23559900 14 18339910610887256624", "23598288 3 18334585671931580837", "312423 11 18187375375845849604", "44062 13 18339644430679353646", "4409770 3 18409726232434314477", "463206 1 18046342208509174923", "5104073 3 18412536592982079216", "57100710 210 18342175613350885926", "59755656 520 18195238928162397861", "77188 2 18122905593208394573", "7970288 3 18120937462641565002", "81228 2 18411976975596510521", "90316 7 18198355124798890617" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41456, 10, -2 }, { 1039, 10, -2 }, { 408, 10, -2 }, { 122, 10, -2 }, { 2263, 10, -2 }, { 158, 10, -2 }, { -6, 10, -2 }, { -85, 10, -1 }, { 98, 10, -2 }, { -646, 10, -2 }, { -18, 10, -2 }, { -58, 10, -2 }, { -14, 10, -2 }, { -28, 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 { 873913, 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 { 2314, 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 { 1, 51, 27, 53, 31, 25, 17, 39, 56, 28, 48, 15, 33, 16, 20, 43, 41, 24, 60, 57, 47, 49, 3, 34, 37, 59, 29, 19, 12, 35, 23, 38, 36, 44, 46, 58, 4, 42, 40, 11, 54, 62, 18, 8, 45, 6, 22, 55, 32, 7, 9, 10, 14, 5, 61, 2, 26, 50, 52, 30, 13, 21 } } } } }, 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 { "33", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.66", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.07", "2 -0.65", "20 -0.29", "21 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.5", "35 0.15", "36 0.15", "4 0.29", "5 -0.14", "6 0.06", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "3 2 3 12 anion", "6 5 8 9 13 14 15 rings", "6 7 10 11 16 17 18 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }