PC-Compound ::= { id { id cid 4150203 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 3, 45, 5, 6, 7, 10, 11, 12, 6, 9, 8, 9, 15, 13, 14, 18, 16, 17, 19, 26, 27, 20, 28, 29, 16, 30, 17, 31, 21, 22, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 23, 43, 24, 44, 25, 46, 25, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 45, 46, 47, 48 }, conformers { { x { { -1216, 10, -3 }, { -2368, 10, -4 }, { -139, 10, -2 }, { 50932, 10, -4 }, { -9734, 10, -4 }, { -4304, 10, -4 }, { -25867, 10, -4 }, { 9852, 10, -4 }, { -23199, 10, -4 }, { 37126, 10, -4 }, { 60327, 10, -4 }, { 55922, 10, -4 }, { 1664, 10, -3 }, { 16646, 10, -4 }, { -38627, 10, -4 }, { 30295, 10, -4 }, { 30301, 10, -4 }, { -31741, 10, -4 }, { 65007, 10, -4 }, { 56048, 10, -4 }, { -44817, 10, -4 }, { -44782, 10, -4 }, { -5716, 10, -3 }, { -57125, 10, -4 }, { -63313, 10, -4 }, { 68984, 10, -4 }, { 5595, 10, -3 }, { 66107, 10, -4 }, { 49991, 10, -4 }, { 11446, 10, -4 }, { 11467, 10, -4 }, { 35432, 10, -4 }, { 35484, 10, -4 }, { -29855, 10, -4 }, { -29865, 10, -4 }, { -42353, 10, -4 }, { 56703, 10, -4 }, { 69833, 10, -4 }, { 72265, 10, -4 }, { 4597, 10, -3 }, { 62247, 10, -4 }, { 60049, 10, -4 }, { -4015, 10, -3 }, { -4009, 10, -3 }, { -12062, 10, -4 }, { -6198, 10, -3 }, { -61917, 10, -4 }, { -72923, 10, -4 } }, y { { 16764, 10, -4 }, { -28485, 10, -4 }, { 3023, 10, -4 }, { 5029, 10, -4 }, { -18259, 10, -4 }, { -6493, 10, -4 }, { -3838, 10, -4 }, { -3538, 10, -4 }, { -17561, 10, -4 }, { 2151, 10, -4 }, { -4062, 10, -4 }, { 17051, 10, -4 }, { -2112, 10, -4 }, { -213, 10, -3 }, { 2892, 10, -4 }, { 737, 10, -4 }, { 717, 10, -4 }, { -29436, 10, -4 }, { -14431, 10, -4 }, { 28532, 10, -4 }, { 6161, 10, -4 }, { 6121, 10, -4 }, { 12659, 10, -4 }, { 1262, 10, -3 }, { 15888, 10, -4 }, { 1541, 10, -4 }, { -8919, 10, -4 }, { 15343, 10, -4 }, { 1966, 10, -3 }, { -3162, 10, -4 }, { -3246, 10, -4 }, { 1929, 10, -4 }, { 1669, 10, -4 }, { -35572, 10, -4 }, { -35566, 10, -4 }, { -26764, 10, -4 }, { -20581, 10, -4 }, { -9932, 10, -4 }, { -21111, 10, -4 }, { 30894, 10, -4 }, { 26426, 10, -4 }, { 37502, 10, -4 }, { 3713, 10, -4 }, { 3641, 10, -4 }, { 18508, 10, -4 }, { 15204, 10, -4 }, { 15135, 10, -4 }, { 20947, 10, -4 } }, z { { 13, 10, -4 }, { 55, 10, -4 }, { 21, 10, -4 }, { 34, 10, -4 }, { 39, 10, -4 }, { 31, 10, -4 }, { 9, 10, -4 }, { 35, 10, -4 }, { 25, 10, -4 }, { 36, 10, -4 }, { 6291, 10, -4 }, { -6347, 10, -4 }, { 12116, 10, -4 }, { -12044, 10, -4 }, { -1, 10, -3 }, { 12116, 10, -4 }, { -12043, 10, -4 }, { 26, 10, -4 }, { -3345, 10, -4 }, { 3161, 10, -4 }, { 12055, 10, -4 }, { -12103, 10, -4 }, { 12028, 10, -4 }, { -12132, 10, -4 }, { -66, 10, -4 }, { 10036, 10, -4 }, { 15091, 10, -4 }, { -1005, 10, -3 }, { -15191, 10, -4 }, { 2161, 10, -3 }, { -21539, 10, -4 }, { 2162, 10, -3 }, { -21549, 10, -4 }, { -8842, 10, -4 }, { 89, 10, -2 }, { 19, 10, -4 }, { -6978, 10, -4 }, { -12088, 10, -4 }, { 1403, 10, -4 }, { 6744, 10, -4 }, { 11943, 10, -4 }, { -1675, 10, -4 }, { 21569, 10, -4 }, { -21595, 10, -4 }, { 9581, 10, -4 }, { 21421, 10, -4 }, { -21548, 10, -4 }, { -89, 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 "003F53BB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 837524, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 18114189652812870497", "10554248 39 18201718440642341996", "10835480 77 18272364326359675064", "10906281 52 17988096550747677089", "11089746 13 17704066283296552410", "11796584 16 18343022194914496982", "12107183 9 18336540517996850442", "12236239 1 17894349990498092546", "12403259 118 17240490221502160245", "12403259 415 17774156945463913834", "12516196 113 8862935082839760966", "12596602 18 17821733857201150328", "12616971 3 17313108587401641502", "12788726 201 17702949119517091217", "13073987 5 18264207083736652362", "13533116 47 17987797389834340598", "13911987 19 16702028642483681516", "15183329 4 18343867689005784962", "15238133 3 16371016160924580573", "15716309 27 11241970373749304309", "17980427 23 18263082265760291725", "18608769 82 18342178916983011835", "20281389 69 18333731325178874709", "21033648 29 17845644979968064594", "21236236 1 18339078293818117591", "21859007 373 17750787757992334732", "22224240 67 18261117362047607475", "23402539 116 18341889705762223470", "23559900 14 18272094890186766638", "23569914 2 17620421009466775480", "23569917 315 18410578375247623991", "249057 3 18410013226686411846", "2838139 119 17703785899400160825", "3004659 81 18412263926988683634", "335352 9 18411138026443284462", "3472631 163 18410012169164666708", "4073 2 18114185298111918290", "465052 167 10953459626670239264", "5104073 3 18261107534745878586", "5385378 56 18265338305018433979", "59755656 215 18338237042710568590", "59755656 520 18342171151223126991", "6328613 192 18412265068775179992", "7226269 152 18342176648549105241" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 48781, 10, -2 }, { 1687, 10, -2 }, { 241, 10, -2 }, { 113, 10, -2 }, { 602, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { -865, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { -1, 10, -2 }, { -43, 10, -2 }, { -24, 10, -2 }, { 3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1053662, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2716, 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, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "33", "1 -0.54", "10 0.1", "11 0.37", "12 0.37", "13 -0.15", "14 -0.15", "15 0.05", "16 -0.15", "17 -0.15", "18 0.18", "2 -0.63", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 0.44", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.84", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.15", "5 0.8", "6 -0.29", "7 -0.2", "8 0.05", "9 -0.26" } }, { 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 { 5, 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 { "6", "1 2 anion", "1 4 cation", "3 3 5 6 cation", "5 3 5 6 7 9 rings", "6 15 21 22 23 24 25 rings", "6 8 10 13 14 16 17 rings" } } }, count { heavy-atom 25, 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 1 } }