PC-Compounds ::= { { id { id cid 457964 }, 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, 55, 56, 57, 58 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 16, 55, 20, 56, 22, 57, 24, 58, 6, 7, 9, 12, 8, 17, 19, 11, 13, 25, 14, 15, 26, 10, 27, 28, 11, 16, 29, 30, 31, 18, 32, 33, 15, 34, 35, 20, 22, 23, 36, 37, 18, 24, 21, 38, 39, 40, 41, 42, 43, 44, 21, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, order { 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, 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 5, above 6, top 9, bottom 7, below 12, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 17, bottom 8, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 11, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 6, top 15, bottom 14, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 16, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 20, bottom 22, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 10, bottom 18, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 2, top 14, bottom 21, below 45, 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, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 38297, 10, -4 }, { -48042, 10, -4 }, { -31355, 10, -4 }, { 54422, 10, -4 }, { 7303, 10, -4 }, { -8185, 10, -4 }, { 10252, 10, -4 }, { -16515, 10, -4 }, { 17578, 10, -4 }, { 30403, 10, -4 }, { 25468, 10, -4 }, { 11592, 10, -4 }, { 2959, 10, -4 }, { -32208, 10, -4 }, { -12205, 10, -4 }, { 36115, 10, -4 }, { -11933, 10, -4 }, { 26011, 10, -4 }, { -11796, 10, -4 }, { -35767, 10, -4 }, { -24874, 10, -4 }, { -37564, 10, -4 }, { -39646, 10, -4 }, { 49692, 10, -4 }, { 6574, 10, -4 }, { -13339, 10, -4 }, { 15288, 10, -4 }, { 1847, 10, -3 }, { 37869, 10, -4 }, { 27866, 10, -4 }, { 30022, 10, -4 }, { 10592, 10, -4 }, { 5065, 10, -4 }, { 5179, 10, -4 }, { 6221, 10, -4 }, { -17132, 10, -4 }, { -15538, 10, -4 }, { -4043, 10, -4 }, { -12942, 10, -4 }, { 26445, 10, -4 }, { 28383, 10, -4 }, { -11177, 10, -4 }, { -5351, 10, -4 }, { -21968, 10, -4 }, { -373, 10, -2 }, { -28324, 10, -4 }, { -22854, 10, -4 }, { -48439, 10, -4 }, { -35117, 10, -4 }, { -38724, 10, -4 }, { -35959, 10, -4 }, { -50366, 10, -4 }, { 4927, 10, -3 }, { 57035, 10, -4 }, { 44423, 10, -4 }, { -46442, 10, -4 }, { -34674, 10, -4 }, { 49555, 10, -4 } }, y { { 17564, 10, -4 }, { 15158, 10, -4 }, { 9164, 10, -4 }, { 9508, 10, -4 }, { -132, 10, -3 }, { 321, 10, -4 }, { -16371, 10, -4 }, { -5508, 10, -4 }, { 1327, 10, -4 }, { -4734, 10, -4 }, { -17996, 10, -4 }, { 7827, 10, -4 }, { -21791, 10, -4 }, { -3509, 10, -4 }, { -19956, 10, -4 }, { 4753, 10, -4 }, { 15256, 10, -4 }, { 6244, 10, -4 }, { -7348, 10, -4 }, { 9245, 10, -4 }, { 19859, 10, -4 }, { -21, 10, -2 }, { -15589, 10, -4 }, { -5, 10, -4 }, { -22194, 10, -4 }, { 539, 10, -4 }, { -4093, 10, -4 }, { 11926, 10, -4 }, { -6491, 10, -4 }, { -26349, 10, -4 }, { -20368, 10, -4 }, { 18352, 10, -4 }, { 6468, 10, -4 }, { -3245, 10, -3 }, { -16811, 10, -4 }, { -22932, 10, -4 }, { -27055, 10, -4 }, { 22213, 10, -4 }, { 16916, 10, -4 }, { -2393, 10, -4 }, { 15048, 10, -4 }, { -18202, 10, -4 }, { -4376, 10, -4 }, { -518, 10, -3 }, { 6647, 10, -4 }, { 29066, 10, -4 }, { 22853, 10, -4 }, { -824, 10, -4 }, { -10884, 10, -4 }, { -24538, 10, -4 }, { -18093, 10, -4 }, { -13476, 10, -4 }, { -9805, 10, -4 }, { -506, 10, -4 }, { 16368, 10, -4 }, { 1987, 10, -3 }, { 10016, 10, -4 }, { 8226, 10, -4 } }, z { { 5482, 10, -4 }, { 148, 10, -3 }, { -22765, 10, -4 }, { -15136, 10, -4 }, { 5319, 10, -4 }, { 889, 10, -3 }, { 3016, 10, -4 }, { -3321, 10, -4 }, { 16446, 10, -4 }, { 10217, 10, -4 }, { 3912, 10, -4 }, { -6906, 10, -4 }, { -9132, 10, -4 }, { -2537, 10, -4 }, { -7268, 10, -4 }, { -542, 10, -4 }, { 11558, 10, -4 }, { -11984, 10, -4 }, { 21974, 10, -4 }, { 5725, 10, -4 }, { 4866, 10, -4 }, { -17074, 10, -4 }, { 3582, 10, -4 }, { -5806, 10, -4 }, { 11563, 10, -4 }, { -11851, 10, -4 }, { 25683, 10, -4 }, { 19004, 10, -4 }, { 18048, 10, -4 }, { 10609, 10, -4 }, { -5736, 10, -4 }, { -4067, 10, -4 }, { -15556, 10, -4 }, { -10411, 10, -4 }, { -1832, 10, -3 }, { -16589, 10, -4 }, { 388, 10, -4 }, { 866, 10, -3 }, { 22375, 10, -4 }, { -18723, 10, -4 }, { -18093, 10, -4 }, { 20973, 10, -4 }, { 303, 10, -2 }, { 25321, 10, -4 }, { 16248, 10, -4 }, { 9755, 10, -4 }, { -5461, 10, -4 }, { -17392, 10, -4 }, { -23131, 10, -4 }, { -2663, 10, -4 }, { 13557, 10, -4 }, { 4521, 10, -4 }, { -10647, 10, -4 }, { 2302, 10, -4 }, { 1294, 10, -3 }, { -6872, 10, -4 }, { -31863, 10, -4 }, { -23451, 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 "0006FCEC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1245854, 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 { 5587, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 18343300357716639225", "10646746 165 18272932704676809824", "10759866 29 18409450250193456234", "10863032 1 18408600353263869155", "10948715 1 18410576201576394954", "11578080 2 10663248935171489155", "11640471 11 18334011739593698766", "121448 382 18202284735916740034", "12173636 292 18341329998978621725", "12236239 1 18260551116883812864", 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"23493267 7 18408884048949805171", "23557571 272 18343028825821314319", "23559900 14 17775567572523699408", "296302 2 17313105254501738170", "4325135 7 18041007262906667163", "4340502 62 17604726448074720369", "474 4 17894919524536236288", "5104073 3 18408321073010016907", "633830 44 17917987291287567008", "9981440 41 17183065185905466384" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 884, 10, -2 }, { 199, 10, -2 }, { 166, 10, -2 }, { 363, 10, -2 }, { 35, 10, -2 }, { 13, 10, -2 }, { -26, 10, -1 }, { 291, 10, -2 }, { -66, 10, -2 }, { -2, 10, -2 }, { -31, 10, -2 }, { -1, 10, -1 }, { -44, 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 { 1002086, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2603, 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 "2010.07.16" }, value ivec { 2, 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 { "12", "1 -0.68", "16 0.28", "2 -0.68", "20 0.28", "22 0.28", "24 0.28", "3 -0.68", "4 -0.68", "55 0.4", "56 0.4", "57 0.4", "58 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 { 42, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "6 5 6 7 8 13 15 rings", "6 6 8 14 17 20 21 rings", "8 5 7 9 10 11 12 16 18 rings" } } }, count { heavy-atom 24, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }