PC-Compounds ::= { { id { id cid 53953735 }, 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 }, element { s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 7, 10, 11, 12, 31, 15, 17, 15, 7, 9, 11, 8, 18, 11, 12, 19, 10, 15, 20, 13, 14, 16, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 32, 33, 34 }, order { single, single, double, 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 8, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 12, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 15, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 8, bottom 16, below 21, parity any, 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 }, conformers { { x { { 7529, 10, -4 }, { 10744, 10, -4 }, { 38328, 10, -4 }, { -3267, 10, -3 }, { -22294, 10, -4 }, { 1239, 10, -4 }, { 10428, 10, -4 }, { 21949, 10, -4 }, { -9834, 10, -4 }, { -10293, 10, -4 }, { 10989, 10, -4 }, { 32015, 10, -4 }, { -18369, 10, -4 }, { -15316, 10, -4 }, { -22085, 10, -4 }, { 42759, 10, -4 }, { -45118, 10, -4 }, { 9044, 10, -4 }, { 26907, 10, -4 }, { -7858, 10, -4 }, { 27175, 10, -4 }, { -29075, 10, -4 }, { -15321, 10, -4 }, { -17266, 10, -4 }, { -9518, 10, -4 }, { -25791, 10, -4 }, { -14726, 10, -4 }, { 48315, 10, -4 }, { 50061, 10, -4 }, { 38451, 10, -4 }, { 4461, 10, -3 }, { -52704, 10, -4 }, { -48116, 10, -4 }, { -44307, 10, -4 } }, y { { 19761, 10, -4 }, { -23496, 10, -4 }, { 12338, 10, -4 }, { -397, 10, -3 }, { -15425, 10, -4 }, { -5135, 10, -4 }, { 4539, 10, -4 }, { -4509, 10, -4 }, { -267, 10, -4 }, { 15083, 10, -4 }, { -13607, 10, -4 }, { 529, 10, -4 }, { 19999, 10, -4 }, { 2186, 10, -3 }, { -7535, 10, -4 }, { -9942, 10, -4 }, { -10223, 10, -4 }, { 5466, 10, -4 }, { -9225, 10, -4 }, { -321, 10, -3 }, { 3111, 10, -4 }, { 18092, 10, -4 }, { 15076, 10, -4 }, { 30817, 10, -4 }, { 18805, 10, -4 }, { 19342, 10, -4 }, { 32782, 10, -4 }, { -12321, 10, -4 }, { -6165, 10, -4 }, { -19207, 10, -4 }, { 15356, 10, -4 }, { -6549, 10, -4 }, { -757, 10, -3 }, { -2108, 10, -3 } }, z { { 1045, 10, -4 }, { -6671, 10, -4 }, { 1026, 10, -4 }, { -6537, 10, -4 }, { 10633, 10, -4 }, { 471, 10, -3 }, { 10781, 10, -4 }, { 62, 10, -2 }, { -3268, 10, -4 }, { -1684, 10, -4 }, { 299, 10, -4 }, { -3893, 10, -4 }, { 10406, 10, -4 }, { -14446, 10, -4 }, { 1283, 10, -4 }, { -6626, 10, -4 }, { -3259, 10, -4 }, { 21592, 10, -4 }, { 1481, 10, -3 }, { -13665, 10, -4 }, { -13386, 10, -4 }, { 9071, 10, -4 }, { 19709, 10, -4 }, { 11825, 10, -4 }, { -23233, 10, -4 }, { -16416, 10, -4 }, { -1369, 10, -3 }, { 2515, 10, -4 }, { -13864, 10, -4 }, { -10533, 10, -4 }, { -5755, 10, -4 }, { -10221, 10, -4 }, { 6924, 10, -4 }, { -4352, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033744C700000001" }, { 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 { 475454, 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 { 39255, 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 { "11132069 177 18408603677695046408", "11206711 2 18335697217530290397", "12138202 97 18044649802414937365", "12423570 1 17180244925114381825", "13140716 1 18123460846058137034", "13299463 15 18412260601797610696", "13380535 21 18126294038414454968", "14614273 12 18261669272933063372", "16945 1 18341902929929571971", "17357779 13 18410844482650696069", "18186145 218 18341897330020328436", "18511873 20 9871754593768566278", "200 152 18131063831693702015", "20201158 50 18408599279849066683", "20525323 117 18410858715734555761", "20588541 1 18408885165662186323", "20871999 31 18262514789001296397", "21501502 16 18267304218512304930", "22182313 1 18339341046679034984", "22721475 48 18411138034885571171", "22802520 49 18056482755596502470", "2334 1 17762615492145147066", "23402539 116 18335693953355353247", "23419403 2 15040676532531893655", "23557571 272 18412268302985351988", "23559900 14 17980467972383021042", "2748010 2 18340472431317020080", "2871803 45 18409162199363131615", "3060560 45 18271801375625610038", "3286 77 17489867163309669434", "353137 74 18187078438580385913", "81228 2 18261399884437461305" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32524, 10, -2 }, { 641, 10, -2 }, { 233, 10, -2 }, { 105, 10, -2 }, { 105, 10, -2 }, { 57, 10, -2 }, { -2, 10, -2 }, { -219, 10, -2 }, { -12, 10, -1 }, { -66, 10, -2 }, { -22, 10, -2 }, { -25, 10, -2 }, { 26, 10, -2 }, { 38, 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 { 659967, 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 { 1939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 8, 9, 2, 10, 6, 12, 4, 11, 7, 3, 5 } } } } }, 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 { "15", "1 -0.45", "10 0.23", "11 0.58", "12 0.28", "15 0.66", "17 0.28", "2 -0.57", "3 -0.68", "31 0.4", "4 -0.43", "5 -0.57", "6 -0.59", "7 0.44", "8 0.05", "9 0.36" } }, { 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 { 38, 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 3 donor", "1 5 acceptor", "3 10 13 14 hydrophobe", "4 6 7 8 11 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 17, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }