PC-Compounds ::= { { id { id cid 238684 }, 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, 50, 51, 52, 53, 54 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 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, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24 }, aid2 { 8, 51, 3, 23, 54, 24, 5, 8, 9, 15, 6, 11, 25, 7, 14, 26, 10, 12, 27, 13, 19, 12, 28, 29, 16, 18, 20, 13, 30, 31, 32, 33, 34, 35, 17, 36, 37, 38, 39, 40, 17, 21, 41, 42, 22, 43, 44, 45, 46, 47, 48, 49, 50, 23, 52, 23, 24, 53 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 11, bottom 6, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 14, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 10, bottom 12, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 13, bottom 4, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 18, bottom 16, below 20, parity counterclockwise, 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, 50, 51, 52, 53, 54 }, conformers { { x { { -54391, 10, -4 }, { 53812, 10, -4 }, { 59295, 10, -4 }, { -30449, 10, -4 }, { -23426, 10, -4 }, { -965, 10, -3 }, { -518, 10, -4 }, { -44217, 10, -4 }, { -21613, 10, -4 }, { 14101, 10, -4 }, { -34074, 10, -4 }, { -7371, 10, -4 }, { -47381, 10, -4 }, { -3192, 10, -4 }, { -32623, 10, -4 }, { 19707, 10, -4 }, { 10522, 10, -4 }, { 22839, 10, -4 }, { -44313, 10, -4 }, { 14387, 10, -4 }, { 32284, 10, -4 }, { 36901, 10, -4 }, { 40478, 10, -4 }, { 48892, 10, -4 }, { -21648, 10, -4 }, { -10813, 10, -4 }, { 504, 10, -4 }, { -20721, 10, -4 }, { -26112, 10, -4 }, { -32527, 10, -4 }, { -34094, 10, -4 }, { -7714, 10, -4 }, { -1467, 10, -4 }, { -54595, 10, -4 }, { -51809, 10, -4 }, { -9537, 10, -4 }, { -2282, 10, -4 }, { -23354, 10, -4 }, { -39286, 10, -4 }, { -37185, 10, -4 }, { 9433, 10, -4 }, { 14802, 10, -4 }, { 18801, 10, -4 }, { 22412, 10, -4 }, { -42444, 10, -4 }, { -5422, 10, -3 }, { -37006, 10, -4 }, { 24499, 10, -4 }, { 7783, 10, -4 }, { 11349, 10, -4 }, { -51545, 10, -4 }, { 36072, 10, -4 }, { 50551, 10, -4 }, { 59843, 10, -4 } }, y { { 12141, 10, -4 }, { -3581, 10, -4 }, { 8757, 10, -4 }, { 5641, 10, -4 }, { -6922, 10, -4 }, { -9436, 10, -4 }, { 2928, 10, -4 }, { 4727, 10, -4 }, { 17789, 10, -4 }, { 1224, 10, -4 }, { -17778, 10, -4 }, { 16191, 10, -4 }, { -10471, 10, -4 }, { -2215, 10, -3 }, { 5124, 10, -4 }, { -12763, 10, -4 }, { -24597, 10, -4 }, { 1347, 10, -3 }, { 988, 10, -3 }, { 1565, 10, -4 }, { -14744, 10, -4 }, { 9646, 10, -4 }, { -3425, 10, -4 }, { 16785, 10, -4 }, { -5525, 10, -4 }, { -10878, 10, -4 }, { 3556, 10, -4 }, { 19118, 10, -4 }, { 26993, 10, -4 }, { -25834, 10, -4 }, { -22296, 10, -4 }, { 16948, 10, -4 }, { 2476, 10, -3 }, { -12899, 10, -4 }, { -13872, 10, -4 }, { -3085, 10, -3 }, { -21392, 10, -4 }, { 3826, 10, -4 }, { -3032, 10, -4 }, { 14444, 10, -4 }, { -2669, 10, -3 }, { -33649, 10, -4 }, { 17159, 10, -4 }, { 21852, 10, -4 }, { 2067, 10, -3 }, { 8436, 10, -4 }, { 4846, 10, -4 }, { -352, 10, -4 }, { -5933, 10, -4 }, { 11325, 10, -4 }, { 21433, 10, -4 }, { -24571, 10, -4 }, { 27447, 10, -4 }, { -11513, 10, -4 } }, z { { -1659, 10, -4 }, { 6203, 10, -4 }, { 607, 10, -3 }, { -2252, 10, -4 }, { 333, 10, -3 }, { -2966, 10, -4 }, { -261, 10, -4 }, { 5033, 10, -4 }, { 104, 10, -3 }, { -5913, 10, -4 }, { 213, 10, -3 }, { -4584, 10, -4 }, { 4718, 10, -4 }, { 2701, 10, -4 }, { -17664, 10, -4 }, { -1638, 10, -4 }, { -3443, 10, -4 }, { -738, 10, -4 }, { 19483, 10, -4 }, { -21397, 10, -4 }, { 2899, 10, -4 }, { 1826, 10, -4 }, { 3655, 10, -4 }, { 3425, 10, -4 }, { 14101, 10, -4 }, { -13762, 10, -4 }, { 10697, 10, -4 }, { 11886, 10, -4 }, { -2871, 10, -4 }, { 9383, 10, -4 }, { -7853, 10, -4 }, { -15493, 10, -4 }, { -115, 10, -3 }, { -3173, 10, -4 }, { 14151, 10, -4 }, { 645, 10, -4 }, { 13615, 10, -4 }, { -233, 10, -2 }, { -20651, 10, -4 }, { -212, 10, -2 }, { -14154, 10, -4 }, { 1037, 10, -4 }, { 8785, 10, -4 }, { -7795, 10, -4 }, { 19858, 10, -4 }, { 23967, 10, -4 }, { 25869, 10, -4 }, { -25191, 10, -4 }, { -25862, 10, -4 }, { -25318, 10, -4 }, { -202, 10, -3 }, { 547, 10, -3 }, { 286, 10, -3 }, { 8019, 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 "0003A45C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 85595, 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 { 45861, 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 18113902675418772144", "10366900 7 17775557633399787913", "10675989 125 16746183585982957333", "11132069 177 18260838089903991543", "11578080 2 16445579456084476231", "11796584 16 13767924619922041393", "12011746 2 18410857655558018316", "12107183 9 17761208821883923544", "12236239 1 17846494803840827253", "12403259 415 18261110721168493732", "12403260 363 18267300030998169719", "12403814 3 17676209078855767517", "12507557 5 18259984881533760621", "12596602 18 17530963613895628512", "12633257 1 18411411834982811224", "12788726 201 16988289655512177009", "13140716 1 18264775547858090120", "13224815 77 18411984650228009519", "13402501 40 18409728473594723440", "13675066 3 17822296773052866747", "13685833 64 8934994889155189421", "14178342 30 18335432227044379957", "14223421 5 18266178335748206918", "14341114 176 18409452466564963720", "14341114 328 18131350799801871432", "14787075 74 18341889731537334266", "14790565 3 18265903630099488172", "15163728 17 15193902038375599905", "15188451 53 15792304816384521635", "15196674 1 18410011039567110050", "15209294 21 18272938223561942793", "15788980 27 17458345242967585973", "17349148 13 17676212381042117652", "17980427 23 18187367683063245501", "1813 80 16660362571981397558", "19489759 90 16226040085583409061", "19784866 170 18410295808725474054", "19862831 5 11887953241876288662", "200 152 18272925038497595327", "20715895 44 17970620801889284829", "20871999 31 10231763279182811619", "21033648 29 18115288043027479372", "21267235 1 18335709351045159362", "21756936 100 18058721550703240300", "21859007 373 17243003558964827645", "22182313 1 17968936358010936207", "23402539 116 18342731953143903813", "23557571 272 17988365982810202191", "23559900 14 18341332206766210038", "26918003 58 18333167263034489737", "2838139 119 17346310544811437464", "296302 2 18202846547756263559", "335352 9 18411417311509101910", "34797466 226 15626224662434025545", "34934 24 18411978032110680791", "350125 39 18267305520330390259", "3545911 37 18409730651280188428", "3633792 109 18268705014534673853", "3680242 22 18336833009021051160", "392239 28 18411984667207568504", "4325135 7 18059852909149545535", "474 4 18343866619110632968", "474229 33 18410853291307074262", "5104073 3 18409170986971890419", "542803 24 17489872634971410360", "59755656 215 18338239263087165942", "633830 44 18060142007286881878", "9709674 26 18340488842012479399" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47808, 10, -2 }, { 1151, 10, -2 }, { 213, 10, -2 }, { 121, 10, -2 }, { 365, 10, -2 }, { 7, 10, -1 }, { 33, 10, -2 }, { -333, 10, -2 }, { -364, 10, -2 }, { 8, 10, -2 }, { -12, 10, -2 }, { -71, 10, -2 }, { -26, 10, -2 }, { 11, 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 { 1049839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2591, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.68", "10 0.14", "16 -0.28", "17 0.14", "18 0.18", "2 0.3", "21 -0.11", "22 -0.18", "23 -0.2", "24 0.14", "3 -0.71", "51 0.4", "52 0.15", "53 0.15", "54 0.27", "8 0.28" } }, { 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 { 16, 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 acceptor", "1 1 donor", "1 2 donor", "1 3 acceptor", "5 2 3 22 23 24 rings", "5 4 5 8 11 13 rings", "6 10 16 18 21 22 23 rings", "6 4 5 6 7 9 12 rings", "6 6 7 10 14 16 17 rings" } } }, count { heavy-atom 24, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }