PC-Compounds ::= { { id { id cid 70698368 }, 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 }, element { o, o, o, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 17, 16, 21, 17, 22, 14, 42, 18, 43, 19, 44, 20, 45, 21, 46, 23, 47, 24, 48, 25, 15, 25, 39, 14, 16, 27, 15, 28, 21, 29, 23, 30, 18, 31, 19, 32, 20, 33, 22, 34, 35, 24, 36, 37, 38, 40, 41, 26, 49, 50, 51 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 12, top 21, bottom 14, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 23, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 18, bottom 3, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 5, top 19, bottom 17, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 6, top 20, bottom 18, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 19, bottom 22, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 8, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 24, below 36, parity clockwise, 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 }, conformers { { x { { 5486, 10, -4 }, { -25318, 10, -4 }, { 16768, 10, -4 }, { -8841, 10, -4 }, { 27289, 10, -4 }, { 53136, 10, -4 }, { 52363, 10, -4 }, { -46436, 10, -4 }, { -12513, 10, -4 }, { 14085, 10, -4 }, { -32212, 10, -4 }, { -3781, 10, -3 }, { -5984, 10, -4 }, { -15105, 10, -4 }, { -28712, 10, -4 }, { -13331, 10, -4 }, { 1741, 10, -3 }, { 29291, 10, -4 }, { 42221, 10, -4 }, { 41048, 10, -4 }, { -34652, 10, -4 }, { 28273, 10, -4 }, { -4971, 10, -4 }, { 26036, 10, -4 }, { -38738, 10, -4 }, { -4878, 10, -3 }, { -3251, 10, -4 }, { -16307, 10, -4 }, { -2742, 10, -3 }, { -1598, 10, -3 }, { 18548, 10, -4 }, { 2986, 10, -3 }, { 44512, 10, -4 }, { 41169, 10, -4 }, { -37523, 10, -4 }, { 28822, 10, -4 }, { -2622, 10, -4 }, { 4324, 10, -4 }, { -43261, 10, -4 }, { 24813, 10, -4 }, { 34306, 10, -4 }, { -7447, 10, -4 }, { 24787, 10, -4 }, { 53582, 10, -4 }, { 52372, 10, -4 }, { -52035, 10, -4 }, { -7019, 10, -4 }, { 12821, 10, -4 }, { -44704, 10, -4 }, { -50921, 10, -4 }, { -58111, 10, -4 } }, y { { 10845, 10, -4 }, { 21286, 10, -4 }, { -6109, 10, -4 }, { -13878, 10, -4 }, { 434, 10, -4 }, { 5334, 10, -4 }, { -11217, 10, -4 }, { 11625, 10, -4 }, { 45563, 10, -4 }, { -24336, 10, -4 }, { -30165, 10, -4 }, { -10175, 10, -4 }, { 9581, 10, -4 }, { -1115, 10, -4 }, { -1533, 10, -4 }, { 22968, 10, -4 }, { 7379, 10, -4 }, { 9047, 10, -4 }, { 5179, 10, -4 }, { -8771, 10, -4 }, { 12526, 10, -4 }, { -9831, 10, -4 }, { 33597, 10, -4 }, { -24061, 10, -4 }, { -23775, 10, -4 }, { -30395, 10, -4 }, { 6381, 10, -4 }, { 597, 10, -4 }, { -5862, 10, -4 }, { 26783, 10, -4 }, { 14164, 10, -4 }, { 19234, 10, -4 }, { 12516, 10, -4 }, { -16376, 10, -4 }, { 1661, 10, -3 }, { -3216, 10, -4 }, { 30552, 10, -4 }, { 35616, 10, -4 }, { -6096, 10, -4 }, { -30995, 10, -4 }, { -27442, 10, -4 }, { -1551, 10, -3 }, { -8366, 10, -4 }, { 14247, 10, -4 }, { -4573, 10, -4 }, { 1923, 10, -3 }, { 52172, 10, -4 }, { -33487, 10, -4 }, { -31003, 10, -4 }, { -40483, 10, -4 }, { -24689, 10, -4 } }, z { { 9082, 10, -4 }, { -7942, 10, -4 }, { -2586, 10, -4 }, { 5328, 10, -4 }, { 22824, 10, -4 }, { 13554, 10, -4 }, { -10116, 10, -4 }, { -9645, 10, -4 }, { -8068, 10, -4 }, { -22851, 10, -4 }, { -3543, 10, -4 }, { 6983, 10, -4 }, { 72, 10, -3 }, { 6771, 10, -4 }, { -249, 10, -4 }, { -352, 10, -4 }, { 2104, 10, -4 }, { 11573, 10, -4 }, { 4395, 10, -4 }, { -1802, 10, -4 }, { -1646, 10, -4 }, { -10246, 10, -4 }, { -7411, 10, -4 }, { -15265, 10, -4 }, { 4668, 10, -4 }, { 1372, 10, -3 }, { -9445, 10, -4 }, { 1754, 10, -3 }, { -10265, 10, -4 }, { 9602, 10, -4 }, { -6458, 10, -4 }, { 15543, 10, -4 }, { -3432, 10, -4 }, { 6094, 10, -4 }, { 813, 10, -3 }, { -19, 10, -1 }, { -17665, 10, -4 }, { -2007, 10, -4 }, { 14528, 10, -4 }, { -6877, 10, -4 }, { -21582, 10, -4 }, { -4156, 10, -4 }, { 19538, 10, -4 }, { 17416, 10, -4 }, { -17216, 10, -4 }, { -7336, 10, -4 }, { -12617, 10, -4 }, { -25887, 10, -4 }, { 23848, 10, -4 }, { 10083, 10, -4 }, { 13879, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436C58000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 667558, 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 { 106722, 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 { "10366900 7 18130500821563473828", "12236239 1 16660645115956818432", "12363563 72 18115597078956586579", "12403259 226 18413670214665119496", "12553582 1 18194973061217828831", "13034934 17 18129925884488081400", "13140716 1 18335418019609452937", "13402501 40 18343589559382090039", "13583140 156 16702311161031743043", "14386348 63 18343022168342079807", "14659021 117 15322531437734086486", "15961568 22 18187929525781254868", "1813 80 18262247745346594323", "19141452 34 18272657896022391355", "200 152 17060329682896609816", "20600515 1 17822292447867864428", "20645477 70 17202757091149805092", "20693207 138 17985562052234045628", "21285901 2 18269264682568760925", "22182313 1 18342463634121921887", "23402539 116 18260537948693444464", "23557571 272 18409453570239702911", "23559900 14 18340204094771556540", "5104073 3 18272651225653039530", "7399639 24 18271799159997251344", "9709674 26 18270683035008420628" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46552, 10, -2 }, { 1001, 10, -2 }, { 398, 10, -2 }, { 147, 10, -2 }, { 218, 10, -2 }, { 206, 10, -2 }, { 2, 10, -2 }, { -587, 10, -2 }, { 163, 10, -2 }, { -432, 10, -2 }, { -144, 10, -2 }, { 111, 10, -2 }, { -62, 10, -2 }, { 28, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 950909, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 49, 36, 23, 47, 35, 10, 37, 54, 60, 12, 61, 44, 2, 40, 17, 4, 14, 57, 29, 15, 65, 55, 59, 51, 16, 41, 33, 20, 3, 25, 42, 32, 45, 31, 48, 39, 24, 6, 38, 64, 27, 22, 5, 11, 28, 30, 34, 9, 18, 43, 62, 19, 63, 58, 7, 52, 46, 56, 13, 8, 50, 26, 21, 53 } } } } }, 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 -0.56", "10 -0.68", "11 -0.57", "12 -0.73", "13 0.28", "14 0.28", "15 0.3", "16 0.28", "17 0.56", "18 0.28", "19 0.28", "2 -0.56", "20 0.28", "21 0.56", "22 0.28", "23 0.28", "24 0.28", "25 0.57", "26 0.06", "3 -0.56", "39 0.37", "4 -0.68", "42 0.4", "43 0.4", "44 0.4", "45 0.4", "46 0.4", "47 0.4", "48 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.68" } }, { 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 { 84, 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 { "21", "1 1 acceptor", "1 10 acceptor", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 acceptor", "1 9 donor", "6 2 13 14 15 16 21 rings", "6 3 17 18 19 20 22 rings" } } }, count { heavy-atom 26, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }