PC-Compound ::= { id { id cid 4485948 }, 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 }, element { br, o, o, o, o, o, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 22, 11, 13, 24, 30, 21, 9, 9, 10, 13, 12, 21, 34, 27, 11, 14, 16, 14, 17, 15, 31, 18, 19, 17, 32, 33, 22, 35, 23, 36, 21, 25, 26, 24, 24, 37, 27, 38, 28, 39, 29, 29, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -68251, 10, -4 }, { -28769, 10, -4 }, { -86066, 10, -4 }, { 27509, 10, -4 }, { 90143, 10, -4 }, { 72374, 10, -4 }, { -21107, 10, -4 }, { 25695, 10, -4 }, { 77689, 10, -4 }, { -10469, 10, -4 }, { -15121, 10, -4 }, { 11871, 10, -4 }, { -31548, 10, -4 }, { 3367, 10, -4 }, { -45526, 10, -4 }, { -7021, 10, -4 }, { 6754, 10, -4 }, { -49587, 10, -4 }, { -55149, 10, -4 }, { 47481, 10, -4 }, { 32829, 10, -4 }, { -63159, 10, -4 }, { -6872, 10, -3 }, { -72726, 10, -4 }, { 55477, 10, -4 }, { 5299, 10, -3 }, { 69351, 10, -4 }, { 66863, 10, -4 }, { 75044, 10, -4 }, { -9222, 10, -3 }, { 6495, 10, -4 }, { -11079, 10, -4 }, { 13514, 10, -4 }, { 31017, 10, -4 }, { -42166, 10, -4 }, { -5244, 10, -3 }, { -76116, 10, -4 }, { 50851, 10, -4 }, { 47049, 10, -4 }, { 71299, 10, -4 }, { 8581, 10, -3 }, { -86855, 10, -4 }, { -102434, 10, -4 }, { -92652, 10, -4 } }, y { { 3328, 10, -3 }, { -17441, 10, -4 }, { 8162, 10, -4 }, { 10842, 10, -4 }, { 17368, 10, -4 }, { 2971, 10, -3 }, { 3505, 10, -4 }, { -11986, 10, -4 }, { 18845, 10, -4 }, { -5069, 10, -4 }, { -179, 10, -2 }, { -13862, 10, -4 }, { -4323, 10, -4 }, { -2877, 10, -4 }, { -1024, 10, -4 }, { -29017, 10, -4 }, { -2666, 10, -3 }, { 12133, 10, -4 }, { -10963, 10, -4 }, { -1527, 10, -4 }, { -63, 10, -4 }, { 15326, 10, -4 }, { -7772, 10, -4 }, { 5373, 10, -4 }, { 9272, 10, -4 }, { -1368, 10, -3 }, { 7882, 10, -4 }, { -15071, 10, -4 }, { -429, 10, -3 }, { 11824, 10, -4 }, { 7245, 10, -4 }, { -38873, 10, -4 }, { -35064, 10, -4 }, { -20415, 10, -4 }, { 19939, 10, -4 }, { -2132, 10, -3 }, { -1558, 10, -3 }, { 1866, 10, -3 }, { -22209, 10, -4 }, { -24518, 10, -4 }, { -5735, 10, -4 }, { 2002, 10, -3 }, { 15106, 10, -4 }, { 3172, 10, -4 } }, z { { -6703, 10, -4 }, { 2237, 10, -4 }, { -1719, 10, -4 }, { -3884, 10, -4 }, { 3794, 10, -4 }, { 7513, 10, -4 }, { -1795, 10, -4 }, { 418, 10, -4 }, { 4177, 10, -4 }, { -345, 10, -4 }, { 2127, 10, -4 }, { 972, 10, -4 }, { -175, 10, -4 }, { -959, 10, -4 }, { -589, 10, -4 }, { 4091, 10, -4 }, { 3446, 10, -4 }, { -2989, 10, -4 }, { 141, 10, -3 }, { -2298, 10, -4 }, { -1921, 10, -4 }, { -3387, 10, -4 }, { 1012, 10, -4 }, { -1387, 10, -4 }, { 1086, 10, -4 }, { -6038, 10, -4 }, { 721, 10, -4 }, { -6403, 10, -4 }, { -3023, 10, -4 }, { 1061, 10, -3 }, { -2902, 10, -4 }, { 5995, 10, -4 }, { 4917, 10, -4 }, { 2384, 10, -4 }, { -456, 10, -3 }, { 3305, 10, -4 }, { 2571, 10, -4 }, { 4028, 10, -4 }, { -9161, 10, -4 }, { -9414, 10, -4 }, { -3441, 10, -4 }, { 15488, 10, -4 }, { 8495, 10, -4 }, { 17302, 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 "0044733C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 990321, 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 { 56021, 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 18113336414098020763", "10050765 1 18048597011079213607", "10369192 42 18411416190385559599", "10411042 1 17760088815454231451", "10625338 131 18337945688792294600", "10835480 77 18271807960759475232", "11135609 99 8934704609806680689", "11315181 36 17988927769697417763", "11409948 41 16056335925836799020", "12013929 29 17763458414845047925", "12082328 90 18272085020341566239", "12133447 93 18264219032056310260", "125118 31 18333453162328909300", "12522641 33 17917997156796246638", "12539745 222 12613020678523155127", "12539765 74 18202007598867717494", "12838862 33 18262784242106004596", "13248334 5 18048594824525116227", "13673619 4 11097848597610672918", "14118638 360 15051464768592571607", "14251757 52 18335135393459492672", "14344974 52 18342734144595245343", "14394314 77 18267308634536166665", "14933364 13 18410012122136167591", "15183329 4 16415481549276171658", "15198563 99 13829861175452208427", "15289351 153 18338509721335339256", "15392192 104 15502669190994285538", "15461852 350 17703787059389250367", "15690457 1 10737287961047316857", "1577012 14 18409441492528494043", "16994733 274 17968376754211837833", "17686467 74 18113901577135927425", "18608769 82 18409448107342060667", "19315958 150 18412830205509961502", "19611394 137 17677631902984630841", "20157964 124 18202568372100640878", "2026 5 8718823189890824137", "20281389 69 18260546719180141118", "20505436 4 18411411813150135863", "20554085 129 18130774664927138690", "21033648 29 18340756157246458122", "21130935 74 18186801348713401514", "21585482 111 18116994382754403677", "21792934 111 18272926117156788144", "22224240 67 18113336410030328803", "23559900 14 18200307857560519600", "23569943 247 10230388899177732076", "23576562 1 15984245473922527089", "24771293 8 18334856138474615013", "25269216 80 17274245267229959471", "306946 40 17168132409909625461", "335352 9 18408044017586379782", "3633792 109 18272938211210057162", "3711267 37 18271257040889098945", "395649 100 18336824304093890231", "4073 2 18114467841612787282", "44280117 145 18129942412303484519", "444735 82 18335986462979163108", "5385378 56 17895188866652965994", "5758199 1 18261112954947405619", "5937810 71 17988086582999320553", "59682541 35 18041006146341738451", "636775 72 18408885152846382281", "99344 41 18409166619132639390" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57904, 10, -2 }, { 3013, 10, -2 }, { 287, 10, -2 }, { 74, 10, -2 }, { 449, 10, -2 }, { 83, 10, -2 }, { 2, 10, -2 }, { 218, 10, -1 }, { 185, 10, -2 }, { 22, 10, -2 }, { 21, 10, -2 }, { -15, 10, -2 }, { 13, 10, -2 }, { 184, 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 { 1273045, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3202, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 16, 22, 11, 3, 13, 21, 7, 23, 24, 6, 17, 5, 20, 9, 10, 14, 18, 2, 12, 4, 19, 8, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "41", "1 -0.11", "10 0.23", "11 0.14", "12 0.12", "13 0.43", "14 -0.15", "15 0.05", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 0.09", "21 0.54", "22 0.11", "23 -0.15", "24 0.08", "25 -0.15", "26 -0.15", "27 0.13", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "5 -0.52", "6 -0.52", "7 -0.57", "8 -0.55", "9 0.91" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 donor", "5 2 7 10 11 13 rings", "6 10 11 12 14 16 17 rings", "6 15 18 19 22 23 24 rings", "6 20 25 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }