PC-Compounds ::= { { id { id cid 67325433 }, 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 }, element { i, o, n, n, n, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19 }, aid2 { 20, 12, 20, 6, 9, 22, 9, 19, 18, 20, 8, 10, 8, 11, 12, 21, 15, 13, 23, 13, 24, 18, 25, 15, 16, 17, 26, 19, 27, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { -73615, 10, -4 }, { -43371, 10, -4 }, { 16331, 10, -4 }, { 3152, 10, -3 }, { -50277, 10, -4 }, { 4441, 10, -4 }, { -19635, 10, -4 }, { -7878, 10, -4 }, { 29534, 10, -4 }, { 5, 10, -1 }, { -19075, 10, -4 }, { -32374, 10, -4 }, { -6758, 10, -4 }, { 52838, 10, -4 }, { 39747, 10, -4 }, { 55283, 10, -4 }, { 64212, 10, -4 }, { -36609, 10, -4 }, { 44375, 10, -4 }, { -53689, 10, -4 }, { -8161, 10, -4 }, { 1484, 10, -3 }, { 14463, 10, -4 }, { -28023, 10, -4 }, { -6321, 10, -4 }, { 37643, 10, -4 }, { 65365, 10, -4 }, { 67164, 10, -4 }, { 6148, 10, -3 }, { 72886, 10, -4 }, { -30707, 10, -4 }, { 45742, 10, -4 } }, y { { -2149, 10, -4 }, { -4419, 10, -4 }, { 5985, 10, -4 }, { -666, 10, -3 }, { 16722, 10, -4 }, { -1593, 10, -4 }, { -2851, 10, -4 }, { 4645, 10, -4 }, { 2827, 10, -4 }, { -15328, 10, -4 }, { -16586, 10, -4 }, { 36, 10, -2 }, { -22823, 10, -4 }, { 6726, 10, -4 }, { 9741, 10, -4 }, { -2973, 10, -4 }, { 13865, 10, -4 }, { 16417, 10, -4 }, { -932, 10, -3 }, { 4174, 10, -4 }, { 15362, 10, -4 }, { 15956, 10, -4 }, { -20394, 10, -4 }, { -22746, 10, -4 }, { -33512, 10, -4 }, { 17266, 10, -4 }, { -5586, 10, -4 }, { 8685, 10, -4 }, { 24173, 10, -4 }, { 14379, 10, -4 }, { 25399, 10, -4 }, { -16964, 10, -4 } }, z { { 2304, 10, -4 }, { -341, 10, -4 }, { -3057, 10, -4 }, { 10113, 10, -4 }, { 3765, 10, -4 }, { -3448, 10, -4 }, { -1854, 10, -4 }, { -1465, 10, -4 }, { 688, 10, -4 }, { -582, 10, -3 }, { -4227, 10, -4 }, { 196, 10, -4 }, { -6212, 10, -4 }, { -204, 10, -3 }, { -5629, 10, -4 }, { 7619, 10, -4 }, { -8514, 10, -4 }, { 2688, 10, -4 }, { 13342, 10, -4 }, { 189, 10, -3 }, { 384, 10, -4 }, { -4368, 10, -4 }, { -7517, 10, -4 }, { -4607, 10, -4 }, { -8089, 10, -4 }, { -1317, 10, -3 }, { 10646, 10, -4 }, { -17693, 10, -4 }, { -11014, 10, -4 }, { -1844, 10, -4 }, { 377, 10, -3 }, { 2092, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04034DF900000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 562898, 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 { 30447, 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 18335146401624195979", "10354089 29 18040999553218954404", "106641 1 17822297924447058601", "10670039 82 17845947225507384496", "11646440 116 17418098732593379353", "12107183 9 17539397731189748968", "12236239 1 18260547831545002744", "12390115 104 17774735147394959425", "12403259 415 18059846273330251209", "12516196 113 14562531782232881519", "12596602 18 17749108881072440529", "12788726 201 17917436380591921792", "12916748 109 18201725028626398521", "13533116 47 18113894927714358930", "13685833 64 10737295636607594397", "13785724 45 17688587161444689978", "13914758 101 16370998574014814925", "14251764 18 18334294283954014381", "14341114 176 17603307033469284340", "17844677 252 16153423918195286092", "18006028 8 12107785224969064703", "18222031 100 12757155666461262355", "18785283 64 14707791635275908598", "200 152 10879993566626279806", "20281389 69 18408602565224936304", "20681677 155 18338516443465663546", "21033648 29 17059477660775947770", "21267235 1 18113616738962616210", "221357 26 14620797085195208314", "22224240 67 18187082875619329843", "23035841 295 9151175350876129405", "23198884 109 14836127654719591915", "23402539 116 18131624595614414349", "23559900 14 17918002668087956942", "23622692 88 16660369194578543335", "293599 30 18343585144112797228", "300161 21 18410568518407254100", "3004659 81 18340771456189329206", "314173 85 13262398839047204583", "3472631 163 18340211894574786300", "3545911 37 17632297873865226623", "4073 2 17240772825633185938", "4098825 35 13686032960016072169", "4325135 7 18201718466818210327", "474229 33 18413389839500840255", "5104073 3 18187918543406402050", "5385378 56 17988090980428457587", "542803 24 18411698794521780956", "5486654 2 18131070437912669855", "5758199 1 18059862753604783139", "59682541 35 18340210786873975243", "59755656 520 18343297085236578751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40271, 10, -2 }, { 1763, 10, -2 }, { 169, 10, -2 }, { 91, 10, -2 }, { 541, 10, -2 }, { 41, 10, -2 }, { 13, 10, -2 }, { -552, 10, -2 }, { 209, 10, -2 }, { 37, 10, -2 }, { -23, 10, -2 }, { -86, 10, -2 }, { 14, 10, -2 }, { -127, 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 { 857123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 71, 58, 15, 77, 45, 30, 7, 40, 35, 97, 89, 78, 88, 46, 67, 8, 73, 16, 1, 105, 80, 31, 26, 76, 10, 75, 5, 96, 53, 109, 23, 34, 11, 84, 54, 108, 12, 72, 20, 3, 112, 50, 47, 19, 93, 103, 107, 9, 86, 66, 82, 59, 48, 13, 87, 17, 99, 70, 85, 37, 21, 60, 39, 79, 57, 95, 52, 51, 92, 14, 22, 81, 44, 98, 24, 83, 64, 62, 36, 18, 104, 102, 25, 56, 43, 41, 94, 2, 49, 63, 6, 106, 74, 91, 38, 113, 100, 32, 68, 101, 29, 65, 110, 111, 27, 28, 33, 90, 69, 61, 42, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.03", "10 -0.15", "11 -0.15", "12 0.09", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.14", "18 0.08", "19 0.16", "2 -0.28", "20 0.51", "21 0.15", "22 0.4", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.6", "31 0.15", "32 0.15", "4 -0.62", "5 -0.57", "6 0.1", "7 0.05", "8 -0.15", "9 0.41" } }, { 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 { 3, 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 { "6", "1 1 hydrophobe", "1 3 donor", "3 3 4 9 cation", "5 2 5 12 18 20 rings", "6 4 9 14 15 16 19 rings", "6 6 7 8 10 11 13 rings" } } }, count { heavy-atom 20, 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 2 } } }