PC-Compounds ::= { { id { id cid 2953653 }, 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 { cl, cl, s, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30 }, aid2 { 26, 31, 12, 16, 17, 20, 23, 8, 16, 22, 13, 23, 36, 12, 10, 16, 22, 12, 14, 15, 18, 19, 18, 32, 19, 33, 21, 24, 34, 35, 23, 25, 26, 27, 28, 25, 37, 38, 29, 30, 39, 40, 41, 42, 31, 43, 31, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 { { -5643, 10, -3 }, { -83063, 10, -4 }, { 52471, 10, -4 }, { -34378, 10, -4 }, { -7526, 10, -4 }, { 68832, 10, -4 }, { -736, 10, -3 }, { 5733, 10, -3 }, { 80547, 10, -4 }, { 89215, 10, -4 }, { 33486, 10, -4 }, { 47681, 10, -4 }, { 6467, 10, -4 }, { 29279, 10, -4 }, { 24078, 10, -4 }, { 68577, 10, -4 }, { -47651, 10, -4 }, { 15666, 10, -4 }, { 10463, 10, -4 }, { -28062, 10, -4 }, { -5625, 10, -3 }, { 8195, 10, -3 }, { -13832, 10, -4 }, { -4998, 10, -3 }, { -37217, 10, -4 }, { -6078, 10, -3 }, { -60009, 10, -4 }, { 86694, 10, -4 }, { -69069, 10, -4 }, { -68299, 10, -4 }, { -72829, 10, -4 }, { 36445, 10, -4 }, { 26733, 10, -4 }, { 13203, 10, -4 }, { 3212, 10, -4 }, { -13475, 10, -4 }, { -59607, 10, -4 }, { -35032, 10, -4 }, { -56571, 10, -4 }, { 82768, 10, -4 }, { 83533, 10, -4 }, { 97622, 10, -4 }, { -72618, 10, -4 }, { -71148, 10, -4 } }, y { { -1514, 10, -4 }, { -36602, 10, -4 }, { -20949, 10, -4 }, { 8414, 10, -4 }, { 31311, 10, -4 }, { -2923, 10, -4 }, { 7883, 10, -4 }, { 3959, 10, -4 }, { -2087, 10, -3 }, { -10499, 10, -4 }, { -1185, 10, -4 }, { -4336, 10, -4 }, { 4816, 10, -4 }, { 12102, 10, -4 }, { -11447, 10, -4 }, { -15845, 10, -4 }, { 11116, 10, -4 }, { 15126, 10, -4 }, { -8423, 10, -4 }, { 20427, 10, -4 }, { -494, 10, -4 }, { 19, 10, -3 }, { 20465, 10, -4 }, { 24585, 10, -4 }, { 30687, 10, -4 }, { -6937, 10, -4 }, { -522, 10, -3 }, { 13485, 10, -4 }, { -18103, 10, -4 }, { -16388, 10, -4 }, { -22829, 10, -4 }, { 20244, 10, -4 }, { -21939, 10, -4 }, { 25624, 10, -4 }, { -16481, 10, -4 }, { -241, 10, -4 }, { 29498, 10, -4 }, { 4126, 10, -3 }, { -328, 10, -4 }, { 161, 10, -2 }, { 21154, 10, -4 }, { 13685, 10, -4 }, { -23149, 10, -4 }, { -19959, 10, -4 } }, z { { 25672, 10, -4 }, { -5127, 10, -4 }, { 5112, 10, -4 }, { -1002, 10, -4 }, { 604, 10, -4 }, { -972, 10, -4 }, { -675, 10, -4 }, { -2481, 10, -4 }, { 3795, 10, -4 }, { 325, 10, -4 }, { 143, 10, -4 }, { 42, 10, -3 }, { -411, 10, -4 }, { 72, 10, -3 }, { -715, 10, -4 }, { 2864, 10, -4 }, { -105, 10, -3 }, { 441, 10, -4 }, { -994, 10, -4 }, { -375, 10, -4 }, { -1681, 10, -4 }, { -2498, 10, -4 }, { -187, 10, -4 }, { -471, 10, -4 }, { -28, 10, -4 }, { 9832, 10, -4 }, { -14254, 10, -4 }, { -6659, 10, -4 }, { 8771, 10, -4 }, { -15316, 10, -4 }, { -3803, 10, -4 }, { 1429, 10, -4 }, { -1475, 10, -4 }, { 935, 10, -4 }, { -1721, 10, -4 }, { -127, 10, -3 }, { -369, 10, -4 }, { 481, 10, -4 }, { -2334, 10, -3 }, { -16535, 10, -4 }, { 481, 10, -4 }, { -721, 10, -3 }, { 17735, 10, -4 }, { -2518, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "002D11B500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 791121, 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 { 58599, 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 { "10049733 35 18409440415572508085", "10076449 9 17989209269826844608", "100830 39 18408604777513129267", "10100884 174 18337105782505881027", "10162869 55 17894349995874403844", "10411042 1 18339359777775178933", "10577160 183 12685088228569776584", "10674148 151 17894354363814498321", "11135926 11 16588028974681280289", "11181472 205 10375877403183120138", "11211813 128 18272092699500381022", "11273773 118 12535630445117386705", "11315181 36 18335702715885312909", "11497681 19 18334853926703704892", "11756154 67 18339360898746046551", "11963148 33 18338227168349211398", "12089408 11 18187366485964731260", "12522641 126 18115593801992115564", "12559416 138 18271230699897072423", "1361 4 18337670798301213026", "13631057 29 18410291402759110521", "13692114 37 18259978272465920498", "13782708 43 18413106134681599088", "14142895 15 18334861658568218092", "14168556 18 18410853274649204248", "14178184 131 18059006306666382807", "14202775 3 18270965627933221206", "14251764 18 18408604752043239428", "14400156 96 17676773172025455372", "14444916 359 16128660743332258764", "14671636 106 18341330084456091470", "15064981 113 14707745387158079787", "15145343 55 17749944574192135795", "15183329 4 18334853909555769874", "15461852 350 18411706469971107196", "15510800 12 18041564758404837779", "1577012 14 17895471419296611632", "16989713 51 17917699228411059789", "16992727 255 9295287257085593238", "1754908 1 17632287961576976330", "17686467 74 18333731338480930220", "17780758 139 17561086887423802081", "18608769 82 18412263900332728024", "19246450 95 18200614519048400467", "21049683 271 18413671331821795072", "21095123 145 17418094342878222572", "21130935 74 18270398275094203306", "21267235 1 18412825802430076197", "21315763 28 18335983065912583020", "21344244 246 18115591602594443589", "21792965 169 18410015455553127166", "21792965 270 17630867483143784288", "23389318 12 18260550060838686646", "23522609 53 18124346919297590529", "23523787 8 15358241815527137707", "23569917 315 18270968934820688294", "23569943 247 17693105063882932986", "24771750 20 18199470047287328812", "25025965 108 18341034260553808019", "2835820 83 18267583701806787191", "393628 194 9079114467110187051", "395649 100 18334290947239426301", "4073 2 18263369092361295481", "437795 163 18408321077626957474", "44389302 135 18192986016949585938", "4461854 278 17917433176499457055", "44802255 64 14345791661336939091", "45377200 153 17703795838498121766", "4625314 4 18264205803889074252", "4938544 92 17202774696584982593", "54039377 194 18410855503901190247", "54583773 228 18335143150482068500", "5718773 13 18411416241830162263", "58083652 198 16056583362185176385", "636775 8 18411704296079702870", "6431902 208 18408042905949479019", "6673363 416 18341620313515927844", "9953998 17 17847064359775891929", "999808 66 18408327679133882475" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60891, 10, -2 }, { 3055, 10, -2 }, { 329, 10, -2 }, { 111, 10, -2 }, { 3101, 10, -2 }, { 21, 10, -2 }, { 44, 10, -2 }, { -2145, 10, -2 }, { -19, 10, -1 }, { -557, 10, -2 }, { -25, 10, -2 }, { -253, 10, -2 }, { -3, 10, -1 }, { -163, 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 { 133086, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3354, 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 "2012.02.08" }, value ivec { 1, 11, 38, 30, 5, 26, 14, 24, 3, 34, 15, 39, 37, 29, 6, 20, 23, 4, 25, 2, 10, 27, 13, 33, 19, 17, 32, 8, 31, 21, 9, 22, 16, 12, 7, 28, 36, 40, 18, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.18", "10 -0.34", "11 0.09", "12 0.5", "13 0.12", "14 -0.15", "15 -0.15", "16 0.24", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.18", "20 0.05", "21 0.05", "22 0.01", "23 0.71", "24 -0.15", "25 -0.15", "26 0.18", "27 -0.15", "28 0.18", "29 -0.15", "3 -0.2", "30 -0.15", "31 0.18", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.28", "43 0.15", "44 0.15", "5 -0.57", "6 0.51", "7 -0.55", "8 -0.65", "9 -0.34" } }, { 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 { 5, 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 { "11", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "3 6 10 22 cation", "3 6 9 16 cation", "5 3 6 8 12 16 rings", "5 4 17 20 24 25 rings", "5 6 9 10 16 22 rings", "6 11 13 14 15 18 19 rings", "6 21 26 27 29 30 31 rings" } } }, count { heavy-atom 31, 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 4 } } }