PC-Compounds ::= { { id { id cid 58545001 }, 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 }, element { o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21 }, aid2 { 19, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 20, 45, 20, 21, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 20, bottom 21, below 46, parity any, type tetrahedral }, planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 16, rbottom 42, parity same, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 44, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 45, right 20, rtop 47, rbottom 19, parity opposite, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -71326, 10, -4 }, { 42582, 10, -4 }, { 51063, 10, -4 }, { 4255, 10, -3 }, { 29736, 10, -4 }, { 32343, 10, -4 }, { 25355, 10, -4 }, { 51848, 10, -4 }, { 38769, 10, -4 }, { 2252, 10, -3 }, { 1326, 10, -3 }, { 9133, 10, -4 }, { 1079, 10, -4 }, { 8498, 10, -4 }, { -12359, 10, -4 }, { -20168, 10, -4 }, { -33581, 10, -4 }, { -41446, 10, -4 }, { -63084, 10, -4 }, { -54849, 10, -4 }, { -71922, 10, -4 }, { 56425, 10, -4 }, { 58766, 10, -4 }, { 48907, 10, -4 }, { 37463, 10, -4 }, { 37323, 10, -4 }, { 24911, 10, -4 }, { 61553, 10, -4 }, { 53733, 10, -4 }, { 47688, 10, -4 }, { 47647, 10, -4 }, { 33827, 10, -4 }, { 31915, 10, -4 }, { 2846, 10, -3 }, { 15264, 10, -4 }, { 10715, 10, -4 }, { 4604, 10, -4 }, { 3917, 10, -4 }, { 15223, 10, -4 }, { 1552, 10, -4 }, { 14289, 10, -4 }, { -18168, 10, -4 }, { -15268, 10, -4 }, { -39025, 10, -4 }, { -36072, 10, -4 }, { -56714, 10, -4 }, { -60273, 10, -4 }, { -77969, 10, -4 }, { -65967, 10, -4 }, { -78968, 10, -4 }, { -76612, 10, -4 } }, y { { -14525, 10, -4 }, { -1519, 10, -4 }, { -14287, 10, -4 }, { -26851, 10, -4 }, { -143, 10, -3 }, { -25871, 10, -4 }, { -12463, 10, -4 }, { 10459, 10, -4 }, { -879, 10, -4 }, { 11183, 10, -4 }, { -13135, 10, -4 }, { 12003, 10, -4 }, { 24261, 10, -4 }, { 37349, 10, -4 }, { 23099, 10, -4 }, { 1093, 10, -3 }, { 10953, 10, -4 }, { -1138, 10, -4 }, { -13644, 10, -4 }, { -1145, 10, -4 }, { -13348, 10, -4 }, { -13406, 10, -4 }, { -15362, 10, -4 }, { -35641, 10, -4 }, { -28365, 10, -4 }, { -27886, 10, -4 }, { -33811, 10, -4 }, { 9342, 10, -4 }, { 11252, 10, -4 }, { 19987, 10, -4 }, { -1654, 10, -4 }, { 8589, 10, -4 }, { -8947, 10, -4 }, { 20151, 10, -4 }, { -19901, 10, -4 }, { -3576, 10, -4 }, { -17092, 10, -4 }, { 2719, 10, -4 }, { 38774, 10, -4 }, { 45823, 10, -4 }, { 37808, 10, -4 }, { 32316, 10, -4 }, { 1277, 10, -4 }, { 20368, 10, -4 }, { -10582, 10, -4 }, { -22558, 10, -4 }, { 8283, 10, -4 }, { -22466, 10, -4 }, { -12551, 10, -4 }, { -4958, 10, -4 }, { -22652, 10, -4 } }, z { { 8877, 10, -4 }, { -6379, 10, -4 }, { -3866, 10, -4 }, { -3461, 10, -4 }, { 224, 10, -3 }, { 7776, 10, -4 }, { 8811, 10, -4 }, { -3148, 10, -4 }, { -21349, 10, -4 }, { 2635, 10, -4 }, { 17848, 10, -4 }, { 2071, 10, -4 }, { 2413, 10, -4 }, { 3509, 10, -4 }, { 1733, 10, -4 }, { 674, 10, -4 }, { 63, 10, -4 }, { -1, 10, -1 }, { -2717, 10, -4 }, { -1612, 10, -4 }, { -15118, 10, -4 }, { 5688, 10, -4 }, { -11608, 10, -4 }, { -1883, 10, -4 }, { -1305, 10, -3 }, { 17349, 10, -4 }, { 632, 10, -3 }, { -8135, 10, -4 }, { 7621, 10, -4 }, { -6596, 10, -4 }, { -27728, 10, -4 }, { -23825, 10, -4 }, { -24162, 10, -4 }, { 3961, 10, -4 }, { 26247, 10, -4 }, { 22494, 10, -4 }, { 12443, 10, -4 }, { 205, 10, -4 }, { -5016, 10, -4 }, { 3604, 10, -4 }, { 12793, 10, -4 }, { 1997, 10, -4 }, { 43, 10, -3 }, { 327, 10, -4 }, { -1338, 10, -4 }, { -2954, 10, -4 }, { -1223, 10, -4 }, { -15706, 10, -4 }, { -2427, 10, -3 }, { -14778, 10, -4 }, { 8109, 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 "037D536900000001" }, { 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 { 456559, 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 { 25372, 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 14692575442488189687", "10622 236 17680696030388890418", "11069576 57 17677883539853754747", "12403259 327 14620790530911817797", "12592606 108 18343018914070666055", "12596602 18 17489871553066874841", "12633257 1 15051435120686534797", "13167372 99 8790889583772597559", "13464513 79 18272933838316015316", "13533116 47 18200029681229994665", "13911852 28 18341327799971255559", "13955234 65 18055912345380808465", "14123256 34 18413113861945118455", "14251740 57 18272923938738054299", "14251764 30 17703796872820017015", "14576447 43 18408604734409916952", "14767858 380 18261123984449717884", "14931854 50 18113902632543101407", "15183329 4 18335974295610619789", "15342816 4 18341057315700090276", "15537594 2 18343015623186772879", "17134984 74 17603303773721294531", "17492 89 18123751955184770390", "18222031 100 18272923930369756345", "19319366 153 18040992960123123098", "20028762 73 17918270983053414063", "20388580 30 18410858780265235781", "20645477 70 18339075008089040765", "20775438 99 18123169467246018387", "21054139 6 18115027399179750354", "21774942 28 14418395673086523327", "221357 26 18334573538601477203", "22950370 63 18340491067048131729", "23016692 55 18412267225085697653", "23522609 53 18125473923522542801", "23559900 14 18042402603366093065", "25222932 49 18341888606271779486", "270888 7 8502362334959676007", "2748736 6 8358261424035840991", "2838139 119 12685088216032462127", "2871803 45 18186802448377346984", "3004659 81 18041277669241167314", "314194 84 18410301310916366089", "3421961 26 18341326786174792665", "3472631 163 11530488822216363195", "351380 3 18272367581749349263", "439807 62 18187646873771708915", "445580 126 8142095256134347823", "46194498 28 17531244010735392813", "465052 167 18201721747265954159", "57724786 102 11743541207320698482", "60111433 81 12739618692675196621", "7970288 3 18342173328513278087", "960060 61 17967533471784892629" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 4263, 10, -1 }, { 1655, 10, -2 }, { 33, 10, -1 }, { 125, 10, -2 }, { 3276, 10, -2 }, { 16, 10, -1 }, { 28, 10, -2 }, { -1291, 10, -2 }, { 483, 10, -2 }, { -154, 10, -2 }, { -56, 10, -2 }, { -46, 10, -2 }, { -53, 10, -2 }, { -75, 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 { 84783, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2531, 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 { 1, 21, 9, 11, 17, 4, 24, 16, 3, 10, 23, 22, 14, 15, 2, 20, 12, 18, 13, 7, 19, 5, 6, 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 { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.42", "2 0.14", "20 -0.29", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "47 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { 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 { 58, 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 { "5", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }