PC-Compounds ::= { { id { id cid 16189534 }, 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 }, element { s, s, o, o, o, n, n, n, 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, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 5, 7, 18, 18, 23, 15, 11, 13, 15, 14, 38, 19, 25, 10, 11, 14, 27, 12, 28, 29, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 17, 39, 40, 19, 41, 42, 20, 21, 22, 43, 24, 44, 23, 45, 46, 26, 47, 26, 48, 49 }, order { double, double, single, single, single, single, double, single, single, 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, double, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 27, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 28055, 10, -4 }, { 47456, 10, -4 }, { -33763, 10, -4 }, { 23385, 10, -4 }, { 28755, 10, -4 }, { -11133, 10, -4 }, { 1935, 10, -3 }, { -48281, 10, -4 }, { 11367, 10, -4 }, { 15327, 10, -4 }, { 245, 10, -4 }, { 3095, 10, -4 }, { -7786, 10, -4 }, { 23499, 10, -4 }, { -24342, 10, -4 }, { -26964, 10, -4 }, { -41751, 10, -4 }, { 45102, 10, -4 }, { -45088, 10, -4 }, { 56417, 10, -4 }, { -44658, 10, -4 }, { 67686, 10, -4 }, { 64229, 10, -4 }, { -47785, 10, -4 }, { -51258, 10, -4 }, { -51159, 10, -4 }, { 742, 10, -3 }, { 20168, 10, -4 }, { 22624, 10, -4 }, { -2904, 10, -4 }, { 3851, 10, -4 }, { -847, 10, -4 }, { 6013, 10, -4 }, { -4365, 10, -4 }, { -1663, 10, -3 }, { 31125, 10, -4 }, { 27877, 10, -4 }, { 1654, 10, -3 }, { -23848, 10, -4 }, { -21057, 10, -4 }, { -47703, 10, -4 }, { -45152, 10, -4 }, { 56861, 10, -4 }, { -41989, 10, -4 }, { 77814, 10, -4 }, { 70752, 10, -4 }, { -47587, 10, -4 }, { -53821, 10, -4 }, { -5363, 10, -3 } }, y { { 13933, 10, -4 }, { 2046, 10, -3 }, { -30311, 10, -4 }, { 27383, 10, -4 }, { 8817, 10, -4 }, { -26489, 10, -4 }, { 2831, 10, -4 }, { 15312, 10, -4 }, { -20166, 10, -4 }, { -35013, 10, -4 }, { -17457, 10, -4 }, { -43974, 10, -4 }, { -40734, 10, -4 }, { -11304, 10, -4 }, { -22504, 10, -4 }, { -7656, 10, -4 }, { -4874, 10, -4 }, { 13568, 10, -4 }, { 9845, 10, -4 }, { 8843, 10, -4 }, { 16578, 10, -4 }, { 10895, 10, -4 }, { 17118, 10, -4 }, { 30126, 10, -4 }, { 28498, 10, -4 }, { 36275, 10, -4 }, { -17783, 10, -4 }, { -37523, 10, -4 }, { -37029, 10, -4 }, { -7027, 10, -4 }, { -19293, 10, -4 }, { -42526, 10, -4 }, { -54496, 10, -4 }, { -43068, 10, -4 }, { -46874, 10, -4 }, { -12849, 10, -4 }, { -13892, 10, -4 }, { 618, 10, -3 }, { -3314, 10, -4 }, { -3117, 10, -4 }, { -9616, 10, -4 }, { -9471, 10, -4 }, { 4125, 10, -4 }, { 11673, 10, -4 }, { 7955, 10, -4 }, { 1986, 10, -3 }, { 35883, 10, -4 }, { 32817, 10, -4 }, { 46822, 10, -4 } }, z { { -7488, 10, -4 }, { 13387, 10, -4 }, { 332, 10, -4 }, { -4739, 10, -4 }, { -21035, 10, -4 }, { -3275, 10, -4 }, { 2264, 10, -4 }, { -10413, 10, -4 }, { 4778, 10, -4 }, { 4649, 10, -4 }, { -5456, 10, -4 }, { 6587, 10, -4 }, { -3601, 10, -4 }, { 2072, 10, -4 }, { -1257, 10, -4 }, { -1017, 10, -4 }, { 1262, 10, -4 }, { -1954, 10, -4 }, { 1446, 10, -4 }, { -7704, 10, -4 }, { 13455, 10, -4 }, { 768, 10, -4 }, { 12562, 10, -4 }, { 13285, 10, -4 }, { -10187, 10, -4 }, { 1278, 10, -4 }, { 14759, 10, -4 }, { -4874, 10, -4 }, { 12579, 10, -4 }, { -5049, 10, -4 }, { -15657, 10, -4 }, { 16723, 10, -4 }, { 571, 10, -3 }, { -13753, 10, -4 }, { -1634, 10, -4 }, { 9782, 10, -4 }, { -7629, 10, -4 }, { 11576, 10, -4 }, { -10587, 10, -4 }, { 7023, 10, -4 }, { -6661, 10, -4 }, { 10639, 10, -4 }, { -17431, 10, -4 }, { 2275, 10, -3 }, { -1662, 10, -4 }, { 20733, 10, -4 }, { 2249, 10, -3 }, { -19806, 10, -4 }, { 908, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F7085E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 42555, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40615, 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 { "10439779 11 18339069484555142808", "10937287 8 18411417298038988083", "11135609 201 18272941514108220331", "11136131 41 18116424843613911322", "11720765 8 17340425734861733222", "12107183 9 18261944229109280890", "12390115 104 18410859884039857534", "12422481 6 17676763176407085004", "13177829 73 18337953493248348650", "14223995 32 18412537700488243664", "14251764 75 18270403776630616681", "14466204 15 18409447020436039280", "14790565 3 18409167723070602930", "14950920 106 16081662174332085749", "15420108 30 18336253587889635374", "15980000 95 17403175898826062842", "17913733 40 18263353711946693860", "21033648 144 18188202105684464351", "21279426 13 18272658943999368038", "21860390 5 17839742561254040911", "21987440 362 18339365171647052206", "23522609 53 17677062364620592388", "2838139 119 18272927245810163454", "3459 39 18342443859839108536", "4144715 1 18334867120996979074", "5283173 99 18200595933801977800", "581034 39 18260274070023841692", "6371009 1 18264198274558008605", "7226269 152 18129948987391700600", "7288768 16 18113901554965259451", "79837 15 18189623911104854683", "9849439 229 18411413973918540795", "9981440 41 18408046221368969395" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51022, 10, -2 }, { 1555, 10, -2 }, { 585, 10, -2 }, { 122, 10, -2 }, { 713, 10, -2 }, { 5, 10, 0 }, { 6, 10, -2 }, { -2015, 10, -2 }, { -164, 10, -2 }, { -47, 10, -1 }, { -77, 10, -2 }, { 36, 10, -2 }, { -78, 10, -2 }, { -14, 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 { 1039382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2958, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 184, 160, 63, 49, 189, 132, 84, 124, 81, 92, 176, 181, 61, 192, 164, 136, 145, 169, 10, 179, 76, 60, 125, 122, 180, 162, 144, 12, 106, 123, 95, 127, 150, 39, 115, 8, 186, 183, 45, 178, 55, 74, 155, 121, 112, 146, 91, 69, 42, 72, 130, 170, 128, 110, 126, 26, 43, 19, 5, 177, 182, 89, 13, 22, 35, 70, 153, 73, 29, 57, 103, 80, 40, 6, 139, 118, 90, 71, 46, 131, 133, 143, 165, 2, 149, 34, 96, 97, 119, 175, 107, 30, 111, 64, 77, 47, 161, 66, 9, 51, 113, 94, 33, 98, 27, 105, 109, 16, 75, 52, 3, 86, 120, 21, 62, 171, 36, 78, 158, 167, 190, 28, 191, 102, 67, 174, 68, 20, 116, 58, 157, 159, 4, 79, 148, 151, 168, 56, 152, 41, 156, 32, 129, 142, 24, 173, 140, 50, 65, 25, 44, 15, 7, 104, 147, 31, 38, 114, 54, 195, 194, 163, 11, 196, 166, 154, 117, 82, 87, 48, 135, 172, 14, 101, 83, 138, 18, 187, 88, 37, 59, 108, 23, 141, 188, 134, 85, 137, 185, 193, 93, 100, 99, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 1.5", "11 0.3", "13 0.3", "14 0.36", "15 0.57", "16 0.06", "17 0.14", "18 -0.02", "19 0.17", "2 -0.08", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.15", "25 0.16", "26 -0.15", "3 -0.57", "38 0.42", "4 -0.65", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.66", "7 -0.91", "8 -0.62" } }, { 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 { 92, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "5 2 18 20 22 23 rings", "6 6 9 10 11 12 13 rings", "6 8 19 21 24 25 26 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }