PC-Compounds ::= { { id { id cid 9972881 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 11, 14, 11, 4, 5, 13, 6, 9, 24, 8, 10, 25, 7, 11, 26, 8, 12, 27, 28, 29, 10, 30, 31, 32, 33, 18, 19, 34, 35, 36, 15, 16, 37, 17, 38, 39, 17, 40, 41, 42, 43, 20, 44, 21, 45, 22, 46, 22, 47, 23, 48, 49, 50 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 9, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 8, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 4, top 11, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 8, below 27, 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 }, conformers { { x { { -48, 10, -2 }, { 5163, 10, -4 }, { 31497, 10, -4 }, { 26822, 10, -4 }, { 32847, 10, -4 }, { 11837, 10, -4 }, { 9452, 10, -4 }, { 18502, 10, -4 }, { 35496, 10, -4 }, { 3939, 10, -3 }, { 386, 10, -3 }, { -5285, 10, -4 }, { 43956, 10, -4 }, { -13098, 10, -4 }, { -24518, 10, -4 }, { -24011, 10, -4 }, { -33108, 10, -4 }, { -12442, 10, -4 }, { -11561, 10, -4 }, { -25952, 10, -4 }, { -25071, 10, -4 }, { -32266, 10, -4 }, { -46708, 10, -4 }, { 27943, 10, -4 }, { 38774, 10, -4 }, { 8548, 10, -4 }, { 13097, 10, -4 }, { 1888, 10, -3 }, { 14427, 10, -4 }, { 30297, 10, -4 }, { 44545, 10, -4 }, { 50305, 10, -4 }, { 3616, 10, -3 }, { 42438, 10, -4 }, { 47004, 10, -4 }, { 52279, 10, -4 }, { -7004, 10, -4 }, { -22634, 10, -4 }, { -28159, 10, -4 }, { -27562, 10, -4 }, { -21738, 10, -4 }, { -43643, 10, -4 }, { -32377, 10, -4 }, { -765, 10, -3 }, { -6379, 10, -4 }, { -31448, 10, -4 }, { -2989, 10, -3 }, { -52113, 10, -4 }, { -51515, 10, -4 }, { -47808, 10, -4 } }, y { { -19068, 10, -4 }, { -14338, 10, -4 }, { -4626, 10, -4 }, { -6539, 10, -4 }, { 10007, 10, -4 }, { -254, 10, -3 }, { 12048, 10, -4 }, { 15554, 10, -4 }, { 3094, 10, -4 }, { 14144, 10, -4 }, { -12543, 10, -4 }, { 15604, 10, -4 }, { -11698, 10, -4 }, { -28983, 10, -4 }, { -34723, 10, -4 }, { -23594, 10, -4 }, { -34869, 10, -4 }, { 19796, 10, -4 }, { 14646, 10, -4 }, { 23049, 10, -4 }, { 17899, 10, -4 }, { 22101, 10, -4 }, { 25582, 10, -4 }, { -16915, 10, -4 }, { 13147, 10, -4 }, { -3182, 10, -4 }, { 18558, 10, -4 }, { 26461, 10, -4 }, { 11608, 10, -4 }, { 7088, 10, -4 }, { -1959, 10, -4 }, { 14433, 10, -4 }, { 24027, 10, -4 }, { -22503, 10, -4 }, { -9893, 10, -4 }, { -8844, 10, -4 }, { -36946, 10, -4 }, { -44517, 10, -4 }, { -27885, 10, -4 }, { -13524, 10, -4 }, { -24089, 10, -4 }, { -32275, 10, -4 }, { -44198, 10, -4 }, { 2055, 10, -3 }, { 11248, 10, -4 }, { 2632, 10, -3 }, { 17091, 10, -4 }, { 23581, 10, -4 }, { 19619, 10, -4 }, { 36184, 10, -4 } }, z { { -7897, 10, -4 }, { 12402, 10, -4 }, { 6824, 10, -4 }, { -7048, 10, -4 }, { 7818, 10, -4 }, { -7579, 10, -4 }, { -2775, 10, -4 }, { 9317, 10, -4 }, { -1526, 10, -3 }, { -5404, 10, -4 }, { 368, 10, -4 }, { -145, 10, -3 }, { 9667, 10, -4 }, { -1577, 10, -4 }, { -10216, 10, -4 }, { 7907, 10, -4 }, { 2599, 10, -4 }, { -12639, 10, -4 }, { 10949, 10, -4 }, { -11423, 10, -4 }, { 12164, 10, -4 }, { 978, 10, -4 }, { 2277, 10, -4 }, { -10424, 10, -4 }, { 16486, 10, -4 }, { -18054, 10, -4 }, { -10867, 10, -4 }, { 10488, 10, -4 }, { 1869, 10, -3 }, { -24029, 10, -4 }, { -18843, 10, -4 }, { -4391, 10, -4 }, { -883, 10, -3 }, { 8683, 10, -4 }, { 20034, 10, -4 }, { 3154, 10, -4 }, { 2928, 10, -4 }, { -14689, 10, -4 }, { -17969, 10, -4 }, { 5453, 10, -4 }, { 18586, 10, -4 }, { 1303, 10, -4 }, { 8308, 10, -4 }, { -22363, 10, -4 }, { 19844, 10, -4 }, { -2021, 10, -3 }, { 21871, 10, -4 }, { -7038, 10, -4 }, { 10108, 10, -4 }, { 4761, 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 "00982C9100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 639861, 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 { 25373, 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 { "10064457 181 18341340985241604065", "104564 63 18266744756146064015", "10688039 33 18044656636457251175", "108634 29 18343020012717215479", "10871710 139 17900284162059155044", "1100329 8 18122340173116353042", "11370993 70 18267867186167932369", "11578080 2 17845079835159826360", "116883 192 18196658620753056495", "12293681 25 17415866629447239126", "12293681 4 17988928825637361416", "12422481 6 18121532157388342139", "12553582 1 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2 17344897731881738945", "23558518 356 18191303977793843248", "23559900 14 18200601290148376838", "238 59 17684912627975270117", "25147074 1 18113335336947393994", "3052486 1 18260552272451470655", "350125 39 17981044438429990592", "352729 6 18271247127518133398", "4340502 62 18270402664471898745", "495365 180 17903900172578161733", "5104073 3 18266998679925573000", "5283268 108 18050293857931108523", "56633871 153 17611157401165065610", "6438718 38 18202562899869213799", "7164475 11 18336260249531377222", "81228 2 18263084490426736690", "8272917 22 17836934391371725129", "9981440 41 16265679798957813264" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45661, 10, -2 }, { 746, 10, -2 }, { 426, 10, -2 }, { 13, 10, -1 }, { 244, 10, -2 }, { 324, 10, -2 }, { 7, 10, -2 }, { -163, 10, -2 }, { -45, 10, -2 }, { -649, 10, -2 }, { 29, 10, -2 }, { 27, 10, -2 }, { -18, 10, -2 }, { -32, 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 { 97865, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2547, 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 { 1, 9, 10, 8, 6, 5, 3, 4, 7, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.41", "11 0.66", "12 -0.14", "13 0.27", "14 0.26", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.14", "23 0.14", "3 -0.81", "4 0.27", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.27", "6 0.06", "7 0.14" } }, { 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 { 6, 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 { "5", "1 2 acceptor", "1 3 cation", "4 14 15 16 17 rings", "6 12 18 19 20 21 22 rings", "8 3 4 5 6 7 8 9 10 rings" } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }