PC-Compounds ::= { { id { id cid 55355706 }, 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 { br, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 21, 4, 5, 8, 17, 17, 21, 16, 10, 11, 14, 12, 13, 16, 19, 40, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 15, 16, 36, 37, 38, 39, 18, 20, 41, 22, 23, 21, 42, 24, 25, 26, 43, 27, 44, 45, 46, 47, 27, 48, 49 }, order { single, double, 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, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 16, below 36, 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 { { -6715, 10, -3 }, { -35179, 10, -4 }, { -46471, 10, -4 }, { -38059, 10, -4 }, { -33779, 10, -4 }, { 29405, 10, -4 }, { 2405, 10, -4 }, { -21413, 10, -4 }, { 33465, 10, -4 }, { -10534, 10, -4 }, { 2987, 10, -4 }, { -2206, 10, -3 }, { -8273, 10, -4 }, { 13404, 10, -4 }, { 12835, 10, -4 }, { 26324, 10, -4 }, { -47573, 10, -4 }, { -58161, 10, -4 }, { 45834, 10, -4 }, { -65468, 10, -4 }, { -60182, 10, -4 }, { 51776, 10, -4 }, { 52087, 10, -4 }, { 6397, 10, -3 }, { 45304, 10, -4 }, { 64283, 10, -4 }, { 70224, 10, -4 }, { -11829, 10, -4 }, { -11446, 10, -4 }, { 12295, 10, -4 }, { 2292, 10, -4 }, { -31398, 10, -4 }, { -21501, 10, -4 }, { -7127, 10, -4 }, { -783, 10, -3 }, { 12609, 10, -4 }, { 11139, 10, -4 }, { 22403, 10, -4 }, { 5152, 10, -4 }, { 29433, 10, -4 }, { -60573, 10, -4 }, { -74151, 10, -4 }, { 48192, 10, -4 }, { 68741, 10, -4 }, { 35489, 10, -4 }, { 44187, 10, -4 }, { 51271, 10, -4 }, { 69165, 10, -4 }, { 79719, 10, -4 } }, y { { -34343, 10, -4 }, { 10744, 10, -4 }, { -15169, 10, -4 }, { 24868, 10, -4 }, { 457, 10, -3 }, { 18706, 10, -4 }, { 8466, 10, -4 }, { 6965, 10, -4 }, { -4162, 10, -4 }, { 4889, 10, -4 }, { 4083, 10, -4 }, { 11244, 10, -4 }, { 10424, 10, -4 }, { 2635, 10, -4 }, { 7604, 10, -4 }, { 688, 10, -3 }, { 1874, 10, -4 }, { 5818, 10, -4 }, { -4198, 10, -4 }, { -5299, 10, -4 }, { -17317, 10, -4 }, { -16174, 10, -4 }, { 7953, 10, -4 }, { -16001, 10, -4 }, { -29338, 10, -4 }, { 8128, 10, -4 }, { -385, 10, -3 }, { -6013, 10, -4 }, { 8628, 10, -4 }, { 7102, 10, -4 }, { -686, 10, -3 }, { 8049, 10, -4 }, { 22183, 10, -4 }, { 21323, 10, -4 }, { 6523, 10, -4 }, { -8313, 10, -4 }, { 18422, 10, -4 }, { 5683, 10, -4 }, { 2499, 10, -4 }, { -13322, 10, -4 }, { 16171, 10, -4 }, { -4417, 10, -4 }, { 17653, 10, -4 }, { -25237, 10, -4 }, { -29931, 10, -4 }, { -30819, 10, -4 }, { -37704, 10, -4 }, { 17582, 10, -4 }, { -3713, 10, -4 } }, z { { -748, 10, -3 }, { 14963, 10, -4 }, { 7275, 10, -4 }, { 13683, 10, -4 }, { 27977, 10, -4 }, { -10081, 10, -4 }, { -10538, 10, -4 }, { 5503, 10, -4 }, { -6682, 10, -4 }, { -16521, 10, -4 }, { 3478, 10, -4 }, { -876, 10, -3 }, { 11632, 10, -4 }, { -18211, 10, -4 }, { -3261, 10, -3 }, { -11268, 10, -4 }, { 6053, 10, -4 }, { -1826, 10, -4 }, { 195, 10, -4 }, { -6929, 10, -4 }, { -2755, 10, -4 }, { 4169, 10, -4 }, { 2989, 10, -4 }, { 10938, 10, -4 }, { 1313, 10, -4 }, { 9759, 10, -4 }, { 13734, 10, -4 }, { -16801, 10, -4 }, { -26765, 10, -4 }, { 839, 10, -3 }, { 4147, 10, -4 }, { -13442, 10, -4 }, { -9361, 10, -4 }, { 12029, 10, -4 }, { 21856, 10, -4 }, { -18388, 10, -4 }, { -33174, 10, -4 }, { -37614, 10, -4 }, { -38503, 10, -4 }, { -8416, 10, -4 }, { -3858, 10, -4 }, { -13338, 10, -4 }, { 271, 10, -4 }, { 14109, 10, -4 }, { 6134, 10, -4 }, { -948, 10, -3 }, { 5113, 10, -4 }, { 11941, 10, -4 }, { 19004, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034CA93A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 605033, 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 { 45688, 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 16988840592347001304", "10074138 170 16701435983592875222", "10815517 723 16443906042832618477", "11963148 33 17265242646394829919", "12035758 1 16271929358830926631", "12403259 118 17846506902363579193", "12596602 18 18059856125953326498", "12643181 29 15285357336224423184", "12760667 363 16950282879723991588", "13177829 20 18201715180777864576", "13533116 47 18333453162049249740", "13540713 4 16199049201347007141", "13782708 43 17894910724185196012", "13914758 101 18114180792459226157", "14211702 104 18410583902685443335", "14251752 14 12396294855066365576", "14933364 13 9727632821376106867", "15052358 14 14923936877959201759", "15183329 4 14056998304222632463", "15188451 53 18409727374283568559", "15510800 12 17458356203898602258", "15519825 34 18341319089545977722", "16994733 274 9871746897303729926", "1768 4 14979665646330199834", "17857418 61 18260551121126084555", "18222031 100 17095247999537189236", "19377110 9 17632572751692971574", "19611394 137 17203047499104837074", "20028762 73 18408040702209964482", "21223535 225 16588574324264761685", "21279426 13 14996285850772928829", "21307412 95 16298391240467344059", "21365058 27 13110966452407159117", "2215653 11 16298386863763618112", "22224240 67 15482666896851776429", "23198884 109 9439396935087406825", "23536364 44 15719658901815639679", "23559900 14 16009041634403543869", "2747138 104 16343153531708153871", "3004659 81 13479137878803632440", "3014063 24 18186516622451273742", "312425 54 18337395916029944354", "32027 91 16587749750088265912", "3633792 109 18187638073515269903", "3663271 9 18202002097219793698", "4015057 19 17168715262124661629", "4046055 4 16733261236538126996", "4058900 60 10953725678377627025", "437815 12 16660362580096637004", "4394409 98 15068621578129159546", "439807 62 18338800152174131911", "44062 13 15068635928004915113", "5104073 3 16271102405680146055", "543368 44 11527940141314933843", "5758199 1 13758076320258152703", "5911458 16 9799418857892149391", "59682541 35 15913325836476707135", "59755656 215 15791723083948173280", "59755656 520 12607402199922482917", "613672 6 17022913315409983090", "6328613 192 8718834188905825967", "9689198 14 10375878510704433639", "9980921 52 18044067130020387162" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53674, 10, -2 }, { 2035, 10, -2 }, { 252, 10, -2 }, { 208, 10, -2 }, { 375, 10, -2 }, { 217, 10, -2 }, { 74, 10, -2 }, { 1246, 10, -2 }, { -573, 10, -2 }, { -221, 10, -2 }, { -7, 10, -2 }, { -4, 10, -2 }, { -88, 10, -2 }, { -232, 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 { 1088278, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3168, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 82, 123, 10, 93, 92, 15, 29, 127, 55, 32, 54, 6, 122, 78, 136, 23, 104, 70, 76, 17, 43, 75, 38, 66, 40, 116, 16, 121, 137, 22, 12, 45, 73, 81, 97, 112, 100, 129, 52, 118, 109, 101, 99, 124, 135, 24, 138, 72, 14, 67, 34, 98, 80, 95, 69, 11, 63, 13, 7, 50, 79, 105, 60, 65, 19, 39, 110, 9, 108, 103, 47, 42, 26, 134, 94, 128, 88, 111, 140, 120, 62, 49, 27, 90, 126, 84, 41, 18, 114, 59, 20, 8, 35, 85, 74, 106, 3, 91, 21, 86, 68, 58, 64, 133, 113, 77, 119, 48, 117, 44, 51, 37, 53, 130, 107, 131, 36, 61, 125, 102, 28, 71, 31, 96, 46, 4, 56, 83, 2, 25, 89, 30, 139, 115, 57, 132, 87, 33, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.06", "10 0.27", "11 0.27", "12 0.36", "13 0.36", "14 0.33", "16 0.57", "17 -0.02", "18 -0.15", "19 0.12", "2 1.5", "20 -0.15", "21 0.1", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "26 -0.15", "27 -0.15", "3 -0.08", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.65", "6 -0.57", "7 -0.81", "8 -0.85", "9 -0.55" } }, { 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 { 72, 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 1 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 cation", "1 9 donor", "5 3 17 18 20 21 rings", "6 19 22 23 24 26 27 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 3 } } }