PC-Compounds ::= { { id { id cid 68549833 }, 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 }, element { o, o, o, o, o, 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, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 7, 9, 8, 18, 11, 36, 19, 37, 19, 7, 8, 20, 21, 22, 23, 24, 25, 12, 13, 11, 14, 15, 12, 26, 14, 27, 28, 16, 29, 17, 19, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 29, right 16, rtop 17, rbottom 19, parity same, 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 }, conformers { { x { { -21174, 10, -4 }, { -64032, 10, -4 }, { 23718, 10, -4 }, { 38052, 10, -4 }, { 23418, 10, -4 }, { -42608, 10, -4 }, { -29951, 10, -4 }, { -5248, 10, -3 }, { -7743, 10, -4 }, { 19592, 10, -4 }, { 15032, 10, -4 }, { 1365, 10, -4 }, { -3183, 10, -4 }, { 10484, 10, -4 }, { 33812, 10, -4 }, { 40786, 10, -4 }, { 55516, 10, -4 }, { -73616, 10, -4 }, { 33011, 10, -4 }, { -4009, 10, -3 }, { -4734, 10, -3 }, { -25462, 10, -4 }, { -32393, 10, -4 }, { -47842, 10, -4 }, { -55401, 10, -4 }, { -2281, 10, -4 }, { -9911, 10, -4 }, { 13877, 10, -4 }, { 38985, 10, -4 }, { 60699, 10, -4 }, { 57283, 10, -4 }, { 59977, 10, -4 }, { -76986, 10, -4 }, { -69422, 10, -4 }, { -82228, 10, -4 }, { 18694, 10, -4 }, { 33076, 10, -4 } }, y { { 13573, 10, -4 }, { -7427, 10, -4 }, { 18113, 10, -4 }, { -18452, 10, -4 }, { -22313, 10, -4 }, { 3238, 10, -4 }, { 4067, 10, -4 }, { -6891, 10, -4 }, { 11572, 10, -4 }, { 7503, 10, -4 }, { 13826, 10, -4 }, { 1586, 10, -3 }, { 5249, 10, -4 }, { 3216, 10, -4 }, { 5263, 10, -4 }, { -5694, 10, -4 }, { -7791, 10, -4 }, { -16642, 10, -4 }, { -16271, 10, -4 }, { 677, 10, -4 }, { 13118, 10, -4 }, { -5947, 10, -4 }, { 7254, 10, -4 }, { -16819, 10, -4 }, { -4013, 10, -4 }, { 20777, 10, -4 }, { 201, 10, -3 }, { -1667, 10, -4 }, { 13363, 10, -4 }, { -8392, 10, -4 }, { -17084, 10, -4 }, { 408, 10, -4 }, { -13628, 10, -4 }, { -26744, 10, -4 }, { -16661, 10, -4 }, { 22224, 10, -4 }, { -254, 10, -2 } }, z { { 523, 10, -4 }, { 5707, 10, -4 }, { 15993, 10, -4 }, { 15839, 10, -4 }, { -1087, 10, -4 }, { 3027, 10, -4 }, { -5347, 10, -4 }, { -2556, 10, -4 }, { -1352, 10, -4 }, { -5176, 10, -4 }, { 6393, 10, -4 }, { 8304, 10, -4 }, { -12921, 10, -4 }, { -14833, 10, -4 }, { -7404, 10, -4 }, { -3608, 10, -4 }, { -5651, 10, -4 }, { 686, 10, -4 }, { 3461, 10, -4 }, { 13399, 10, -4 }, { 3692, 10, -4 }, { -5634, 10, -4 }, { -15547, 10, -4 }, { -2928, 10, -4 }, { -12726, 10, -4 }, { 17289, 10, -4 }, { -20805, 10, -4 }, { -23939, 10, -4 }, { -12493, 10, -4 }, { 3969, 10, -4 }, { -11159, 10, -4 }, { -11374, 10, -4 }, { -9279, 10, -4 }, { 356, 10, -4 }, { 7421, 10, -4 }, { 23234, 10, -4 }, { 20656, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0415FCC900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 5774, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40655, 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 { "106641 1 17418371424224714994", "11796584 16 18336264523028780391", "12553582 1 18058717036127850292", "12596602 18 17561367283588339651", "12633257 1 17560799965958983743", "12644460 14 17703504493406827032", "13533116 47 18270963557067017433", "13675066 3 15339121212865740093", "13955234 65 18196934585424669153", "14252887 29 17346604028315929252", "14576447 43 18186804647648294846", "15183329 4 16298374765911481343", "15375462 189 18200584818299787630", "15475509 35 18410001126856606994", "17134984 74 17385444349344749187", "17857418 61 18410292515266559143", "20028762 73 17489582411700778439", "20369508 70 18343018908456952305", "20645477 70 18260551116846824726", "21267235 1 18130514059063883582", "21637258 2 18113331998850554172", "22289505 5 10737278056768394703", "23402655 69 13118274898186864269", "23503953 91 16272205323517571029", "23559900 14 18115030834652712893", "2838139 119 9943520778824142451", "29717793 49 17313103077575727221", "3060560 45 15647054880167786528", "33382 64 18261114058558497003", "3472631 163 10592042454033803313", "351380 3 18341896290279572951", "4340502 62 18339356474533637816", "46194498 28 16660648496259572519", "465052 167 18202850954239605391", "4990 188 16009036063809582156", "5104073 3 17917713500714400449", "59682541 35 18272079527283629274", "76465 3 18188206503018896313", "8863177 126 18268151027793000763" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36166, 10, -2 }, { 141, 10, -1 }, { 196, 10, -2 }, { 119, 10, -2 }, { 2639, 10, -2 }, { 52, 10, -2 }, { 9, 10, -2 }, { 1012, 10, -2 }, { 1, 10, 0 }, { -82, 10, -2 }, { 65, 10, -2 }, { -89, 10, -2 }, { -16, 10, -2 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 738029, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 89, 75, 53, 127, 101, 114, 118, 100, 129, 123, 63, 74, 96, 109, 60, 107, 42, 56, 12, 9, 38, 125, 52, 2, 128, 120, 69, 103, 30, 87, 72, 111, 116, 106, 57, 19, 59, 115, 92, 35, 79, 121, 117, 102, 77, 47, 21, 119, 49, 124, 105, 108, 33, 95, 97, 112, 86, 113, 126, 43, 51, 67, 36, 32, 40, 122, 76, 15, 99, 73, 131, 34, 5, 90, 17, 110, 78, 37, 20, 88, 81, 66, 70, 83, 54, 46, 65, 71, 68, 3, 61, 28, 13, 31, 91, 11, 130, 39, 80, 14, 29, 85, 93, 55, 94, 44, 24, 62, 8, 22, 84, 10, 41, 16, 50, 26, 132, 27, 82, 18, 6, 104, 7, 45, 23, 64, 4, 58, 25, 48, 98 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.36", "10 0.03", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.18", "16 -0.12", "17 0.14", "18 0.28", "19 0.71", "2 -0.56", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.53", "36 0.45", "37 0.5", "4 -0.65", "5 -0.57", "7 0.28", "8 0.28", "9 0.08" } }, { 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 { 7, 10, 0 } }, { 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 { "8", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 19 anion", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }