PC-Compounds ::= { { id { id cid 54651079 }, 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 }, element { s, f, 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, c, 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, 1, 1, 2, 3, 3, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30 }, aid2 { 4, 5, 6, 16, 28, 12, 38, 9, 10, 13, 9, 10, 11, 31, 12, 32, 13, 33, 14, 15, 34, 35, 18, 36, 19, 37, 21, 22, 18, 19, 20, 39, 40, 23, 27, 28, 43, 29, 44, 24, 41, 42, 25, 45, 46, 26, 47, 48, 27, 49, 50, 51, 30, 30, 52, 53 }, order { double, double, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 11, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 12, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 13, bottom 8, below 33, 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 }, conformers { { x { { 36892, 10, -4 }, { 59823, 10, -4 }, { -57, 10, -4 }, { 42624, 10, -4 }, { 36183, 10, -4 }, { 213, 10, -2 }, { 5525, 10, -4 }, { 2561, 10, -4 }, { 8999, 10, -4 }, { 12919, 10, -4 }, { -12422, 10, -4 }, { 11966, 10, -4 }, { 8814, 10, -4 }, { -17964, 10, -4 }, { -20357, 10, -4 }, { 45395, 10, -4 }, { -39377, 10, -4 }, { -31442, 10, -4 }, { -33835, 10, -4 }, { -53707, 10, -4 }, { 49328, 10, -4 }, { 4818, 10, -3 }, { -5705, 10, -3 }, { -71355, 10, -4 }, { -81274, 10, -4 }, { -78061, 10, -4 }, { -6338, 10, -3 }, { 56046, 10, -4 }, { 54895, 10, -4 }, { 58829, 10, -4 }, { 4715, 10, -4 }, { 4714, 10, -4 }, { 17885, 10, -4 }, { 15859, 10, -4 }, { 19073, 10, -4 }, { -11859, 10, -4 }, { -16472, 10, -4 }, { 2161, 10, -4 }, { -35593, 10, -4 }, { -39855, 10, -4 }, { -5565, 10, -3 }, { -5014, 10, -3 }, { 4727, 10, -3 }, { 45153, 10, -4 }, { -73842, 10, -4 }, { -72086, 10, -4 }, { -80934, 10, -4 }, { -91487, 10, -4 }, { -81877, 10, -4 }, { -83308, 10, -4 }, { -60771, 10, -4 }, { 57054, 10, -4 }, { 64056, 10, -4 } }, y { { -14579, 10, -4 }, { 27496, 10, -4 }, { -40722, 10, -4 }, { -24221, 10, -4 }, { -17245, 10, -4 }, { -10174, 10, -4 }, { 18113, 10, -4 }, { -9685, 10, -4 }, { -18873, 10, -4 }, { 769, 10, -4 }, { -5939, 10, -4 }, { -33158, 10, -4 }, { 10397, 10, -4 }, { 3793, 10, -4 }, { -12296, 10, -4 }, { 725, 10, -4 }, { 809, 10, -4 }, { 7167, 10, -4 }, { -8922, 10, -4 }, { 4412, 10, -4 }, { 821, 10, -3 }, { 5333, 10, -4 }, { 18787, 10, -4 }, { 20635, 10, -4 }, { 13121, 10, -4 }, { -181, 10, -3 }, { -4792, 10, -4 }, { 20305, 10, -4 }, { 1743, 10, -3 }, { 24915, 10, -4 }, { -13185, 10, -4 }, { -18399, 10, -4 }, { 5559, 10, -4 }, { -34026, 10, -4 }, { -37738, 10, -4 }, { 878, 10, -3 }, { -19998, 10, -4 }, { -49863, 10, -4 }, { 14739, 10, -4 }, { -13967, 10, -4 }, { 24919, 10, -4 }, { 22607, 10, -4 }, { 4873, 10, -4 }, { -37, 10, -3 }, { 31306, 10, -4 }, { 16983, 10, -4 }, { 17212, 10, -4 }, { 14616, 10, -4 }, { -6622, 10, -4 }, { -6374, 10, -4 }, { -15095, 10, -4 }, { 21024, 10, -4 }, { 34334, 10, -4 } }, z { { 1168, 10, -4 }, { 18892, 10, -4 }, { -1287, 10, -4 }, { -7965, 10, -4 }, { 15368, 10, -4 }, { -4436, 10, -4 }, { -1637, 10, -3 }, { 6072, 10, -4 }, { -443, 10, -3 }, { 1649, 10, -4 }, { 4694, 10, -4 }, { -546, 10, -4 }, { -8353, 10, -4 }, { 1301, 10, -3 }, { -4856, 10, -4 }, { -1077, 10, -4 }, { 2229, 10, -4 }, { 11776, 10, -4 }, { -6088, 10, -4 }, { 912, 10, -4 }, { 10016, 10, -4 }, { -13945, 10, -4 }, { -2389, 10, -4 }, { -7528, 10, -4 }, { 126, 10, -3 }, { 1642, 10, -4 }, { 269, 10, -3 }, { 8241, 10, -4 }, { -15719, 10, -4 }, { -4628, 10, -4 }, { 16298, 10, -4 }, { -14537, 10, -4 }, { 10171, 10, -4 }, { 9641, 10, -4 }, { -7492, 10, -4 }, { 20489, 10, -4 }, { -11422, 10, -4 }, { 1175, 10, -4 }, { 1838, 10, -3 }, { -13607, 10, -4 }, { 6603, 10, -4 }, { -10006, 10, -4 }, { 20141, 10, -4 }, { -22684, 10, -4 }, { -773, 10, -3 }, { -17851, 10, -4 }, { 11439, 10, -4 }, { -242, 10, -3 }, { -7444, 10, -4 }, { 10113, 10, -4 }, { 5004, 10, -4 }, { -25738, 10, -4 }, { -6005, 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 "0341E8C700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 568601, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45691, 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 { "10 15 17749392589463760561", "10280341 67 17912360133677615240", "10411042 1 17833832664928321782", "10554248 39 18198892635513624303", "10673678 19 18411423912050922351", "10835480 77 18410290290468192713", "10906281 52 17967830331181574133", "11135609 187 18411702122741568929", "11181472 205 17416700042645726121", "11719270 70 18409166593462984371", "11991303 11 16702014310093303117", "12236239 1 18342177739787114415", "125118 31 18261111833950619117", "12539765 74 17845943923093849831", "13533116 47 18272091556659154894", "13673619 4 11671782663534506155", "13782708 43 11887665166041597013", "14170010 4 18334017198518542757", "14461889 52 17968384544997631243", "14565420 104 18187642496641300922", "14790565 3 18411423890591955532", "15183329 4 17418098706807854665", "15400415 2 18336829702524402411", "15840311 113 18410857654914784717", "16994733 274 18187080634026729377", "18365409 1 18198623431306470911", "19301679 30 8502387619769699182", "20157964 124 18409451358104763666", "20511986 3 18340760511631256421", "20554085 129 18201709678682380186", "21033648 29 18268983353425681552", "21049683 118 18337374046384203442", "21130935 74 17967814912776743299", "21298829 104 18408325505511724477", "21521721 280 18272375282578478923", "21792934 111 18114169796688723216", "23522609 53 16845029935186144659", "23559900 14 17060052709172135481", "24771293 8 18265605662411431404", "249057 25 17631740344034244690", "34797466 226 17275110539271949124", "4073 2 18187372026225318915", "4093350 32 18341613694205569790", "44317340 157 18272651229483886574", "504579 68 17989213629065688876", "5080951 261 16153986989025529035", "5109719 28 18334587862375659241", "59682541 52 16558758879706453588", "6004065 56 18261114131931955581", "70251023 43 18192152590865845178" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58639, 10, -2 }, { 2022, 10, -2 }, { 316, 10, -2 }, { 126, 10, -2 }, { 2462, 10, -2 }, { 18, 10, -1 }, { 12, 10, -2 }, { -1501, 10, -2 }, { 15, 10, -2 }, { -36, 10, -1 }, { -25, 10, -2 }, { -157, 10, -2 }, { -55, 10, -2 }, { 6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1245622, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3286, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 49, 17, 39, 36, 55, 51, 34, 23, 46, 16, 44, 54, 53, 12, 27, 43, 31, 19, 56, 42, 28, 30, 26, 50, 22, 21, 45, 14, 8, 38, 10, 41, 47, 37, 52, 11, 5, 9, 33, 25, 32, 18, 40, 15, 35, 24, 6, 13, 48, 7, 20, 29, 3, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.45", "10 0.49", "11 -0.11", "12 0.28", "13 0.38", "14 -0.15", "15 -0.15", "16 -0.01", "17 0.03", "18 -0.15", "19 -0.15", "2 -0.19", "20 -0.17", "21 -0.15", "22 -0.15", "23 0.14", "26 0.14", "27 -0.29", "28 0.19", "29 -0.15", "3 -0.68", "30 -0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.65", "40 0.15", "43 0.15", "44 0.15", "5 -0.65", "51 0.15", "52 0.15", "53 0.15", "6 -0.75", "7 -0.56", "8 0.11", "9 0.31" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "4 6 8 9 10 rings", "6 11 14 15 17 18 19 rings", "6 16 21 22 28 29 30 rings", "6 20 23 24 25 26 27 rings" } } }, count { heavy-atom 30, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }