PC-Compounds ::= { { id { id cid 44233095 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 13, 22, 8, 9, 12, 15, 12, 31, 32, 20, 23, 8, 10, 11, 15, 12, 13, 14, 24, 17, 25, 16, 18, 22, 26, 19, 20, 18, 27, 28, 21, 29, 30, 23, 33, 34, 35 }, order { double, double, single, double, double, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, double, single, 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 }, conformers { { x { { 36453, 10, -4 }, { -31473, 10, -4 }, { 2442, 10, -4 }, { 2696, 10, -4 }, { 26451, 10, -4 }, { 36375, 10, -4 }, { -21255, 10, -4 }, { -8926, 10, -4 }, { 1394, 10, -3 }, { -24132, 10, -4 }, { -30267, 10, -4 }, { 14064, 10, -4 }, { 26091, 10, -4 }, { -36023, 10, -4 }, { -8802, 10, -4 }, { 26714, 10, -4 }, { -42156, 10, -4 }, { -45035, 10, -4 }, { 18675, 10, -4 }, { 3532, 10, -3 }, { 19474, 10, -4 }, { -39029, 10, -4 }, { 28402, 10, -4 }, { -1709, 10, -3 }, { -28191, 10, -4 }, { -17859, 10, -4 }, { -49168, 10, -4 }, { -5434, 10, -3 }, { 11919, 10, -4 }, { 41833, 10, -4 }, { 34356, 10, -4 }, { 26072, 10, -4 }, { 13352, 10, -4 }, { -48584, 10, -4 }, { 29418, 10, -4 } }, y { { -12863, 10, -4 }, { 28953, 10, -4 }, { -7869, 10, -4 }, { -33883, 10, -4 }, { -33404, 10, -4 }, { 28726, 10, -4 }, { -7636, 10, -4 }, { -1462, 10, -3 }, { -14355, 10, -4 }, { 4421, 10, -4 }, { -12966, 10, -4 }, { -27132, 10, -4 }, { -6894, 10, -4 }, { 11149, 10, -4 }, { -27398, 10, -4 }, { 801, 10, -3 }, { -6237, 10, -4 }, { 5819, 10, -4 }, { 15054, 10, -4 }, { 1525, 10, -3 }, { 28926, 10, -4 }, { 2372, 10, -3 }, { 3523, 10, -3 }, { 8527, 10, -4 }, { -22326, 10, -4 }, { -32937, 10, -4 }, { -1038, 10, -3 }, { 10942, 10, -4 }, { 1003, 10, -3 }, { 10375, 10, -4 }, { -27641, 10, -4 }, { -42811, 10, -4 }, { 3462, 10, -3 }, { 28564, 10, -4 }, { 46033, 10, -4 } }, z { { 5819, 10, -4 }, { -15791, 10, -4 }, { 2377, 10, -4 }, { -8104, 10, -4 }, { -8134, 10, -4 }, { 962, 10, -3 }, { 269, 10, -3 }, { -236, 10, -4 }, { -344, 10, -4 }, { -3707, 10, -4 }, { 11908, 10, -4 }, { -5492, 10, -4 }, { 2546, 10, -4 }, { -889, 10, -4 }, { -5384, 10, -4 }, { 1745, 10, -4 }, { 14728, 10, -4 }, { 8329, 10, -4 }, { -7148, 10, -4 }, { 9839, 10, -4 }, { -7666, 10, -4 }, { -7555, 10, -4 }, { 85, 10, -3 }, { -10916, 10, -4 }, { 17041, 10, -4 }, { -7578, 10, -4 }, { 21913, 10, -4 }, { 10635, 10, -4 }, { -14008, 10, -4 }, { 17029, 10, -4 }, { -10743, 10, -4 }, { -11867, 10, -4 }, { -14566, 10, -4 }, { -4915, 10, -4 }, { 823, 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 "02A2F18700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 842789, 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 { 45672, 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 { "10165383 225 18055649540320400185", "10608611 8 18263086522510893347", "10670039 82 17977112584716902796", "10871710 139 17255692313321544420", "11370993 70 18339069475617360033", "12100795 323 18262227915108679293", "12173636 292 17982732179671116894", "12422481 6 18192964146600808304", "12788726 201 16823911941410320430", "12925494 130 18266744576607628097", "12978246 48 18265050408622835489", "13134695 92 17979914912879459078", "13140716 1 18339644559196147794", "13402501 40 17973156236594419933", "13583140 156 17532068592716150187", "138480 1 18124318211861628102", "13965767 371 18337095874105181568", "14026960 21 18335991960072395955", "14466204 15 18190734233333775570", "15081414 286 18199476463450724798", "151778 21 18339934804153179025", "15342168 16 18272101530063534707", "15806764 133 18122928455160893391", "1601671 61 18338521837823287462", "1979834 28 18191329232781422537", "19930381 70 18412263943715125561", "20567600 299 18126555735056867537", "20621476 13 18338507526444098789", "20681677 76 18263082133101874111", "21475661 188 18188763947204318637", "21860390 5 17984138158647822173", "22749437 52 18410288125277551097", "23558518 356 18194396925741825394", "23559900 14 18266460915101471683", "238 59 17903033860504765389", "3187 122 17676490601040727669", "350125 39 18338243755184801955", "469060 322 17400372637531646715", "474 4 18343022181411975059", "49207404 50 18262815071739841235", "5048184 11 18196377150150798088", "5252454 2 18126856116447850224", "5939293 188 18265606581380990378", "6287921 2 18337686281673425013", "633830 44 17632033986848236337", "7808743 9 17762905763690198816", "9709674 26 18335984160638464303", "9862522 239 18264189473827419628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44167, 10, -2 }, { 829, 10, -2 }, { 462, 10, -2 }, { 113, 10, -2 }, { 398, 10, -2 }, { 4, 10, -2 }, { 6, 10, -2 }, { -545, 10, -2 }, { 228, 10, -2 }, { -298, 10, -2 }, { -161, 10, -2 }, { 54, 10, -2 }, { -26, 10, -2 }, { 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 { 977822, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2333, 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, 64, 47, 15, 68, 26, 16, 23, 69, 49, 42, 57, 65, 4, 9, 63, 72, 19, 53, 70, 66, 34, 14, 13, 33, 71, 20, 8, 40, 62, 24, 27, 12, 73, 2, 59, 11, 29, 48, 6, 43, 17, 67, 18, 7, 21, 50, 36, 58, 22, 25, 54, 31, 38, 37, 44, 56, 10, 51, 35, 28, 41, 52, 46, 5, 30, 32, 3, 61, 60, 55, 39, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.15", "11 -0.15", "12 0.41", "13 0.4", "14 0.09", "15 0.16", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.16", "21 -0.15", "22 0.42", "23 0.16", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "34 0.06", "35 0.15", "4 -0.62", "5 -0.9", "6 -0.62", "8 0.31", "9 0.4" } }, { 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 { 4, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 acceptor", "3 4 5 12 cation", "6 3 4 8 9 12 15 rings", "6 6 16 19 20 21 23 rings", "6 7 10 11 14 17 18 rings" } } }, count { heavy-atom 23, 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 } } }