PC-Compounds ::= { { id { id cid 5872230 }, 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 }, element { br, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21 }, aid2 { 20, 13, 11, 12, 17, 9, 10, 13, 7, 13, 30, 14, 31, 16, 17, 11, 22, 23, 12, 24, 25, 26, 27, 28, 29, 15, 17, 16, 18, 19, 20, 32, 21, 33, 21, 34 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7855, 10, -4 }, { -16793, 10, -4 }, { -48948, 10, -4 }, { 29739, 10, -4 }, { -29719, 10, -4 }, { -7736, 10, -4 }, { 4225, 10, -4 }, { 38947, 10, -4 }, { -38789, 10, -4 }, { -34317, 10, -4 }, { -4344, 10, -3 }, { -39142, 10, -4 }, { -18195, 10, -4 }, { 15864, 10, -4 }, { 18794, 10, -4 }, { 33312, 10, -4 }, { 28739, 10, -4 }, { 11017, 10, -4 }, { 39599, 10, -4 }, { 17264, 10, -4 }, { 31724, 10, -4 }, { -47363, 10, -4 }, { -3424, 10, -3 }, { -26831, 10, -4 }, { -42759, 10, -4 }, { -35191, 10, -4 }, { -51236, 10, -4 }, { -43801, 10, -4 }, { -30838, 10, -4 }, { -8049, 10, -4 }, { 4139, 10, -4 }, { 284, 10, -4 }, { 50315, 10, -4 }, { 36293, 10, -4 } }, y { { 41137, 10, -4 }, { -25311, 10, -4 }, { 12804, 10, -4 }, { -31286, 10, -4 }, { -7272, 10, -4 }, { -11476, 10, -4 }, { -18209, 10, -4 }, { -10114, 10, -4 }, { -404, 10, -3 }, { -3686, 10, -4 }, { 10411, 10, -4 }, { 10753, 10, -4 }, { -14102, 10, -4 }, { -11684, 10, -4 }, { 1217, 10, -4 }, { 1505, 10, -4 }, { -19153, 10, -4 }, { 13224, 10, -4 }, { 14701, 10, -4 }, { 24992, 10, -4 }, { 2559, 10, -3 }, { -10821, 10, -4 }, { -5408, 10, -4 }, { -5434, 10, -4 }, { -10357, 10, -4 }, { 17422, 10, -4 }, { 12487, 10, -4 }, { 13074, 10, -4 }, { 17755, 10, -4 }, { -4716, 10, -4 }, { -28259, 10, -4 }, { 12804, 10, -4 }, { 15285, 10, -4 }, { 35332, 10, -4 } }, z { { -1294, 10, -4 }, { -14805, 10, -4 }, { 2812, 10, -4 }, { 274, 10, -3 }, { -446, 10, -4 }, { 5997, 10, -4 }, { 4736, 10, -4 }, { -432, 10, -4 }, { -11371, 10, -4 }, { 129, 10, -2 }, { -10187, 10, -4 }, { 13043, 10, -4 }, { -2469, 10, -4 }, { 2638, 10, -4 }, { 1049, 10, -4 }, { -816, 10, -4 }, { 1711, 10, -4 }, { 909, 10, -4 }, { -2853, 10, -4 }, { -985, 10, -4 }, { -2877, 10, -4 }, { -1049, 10, -3 }, { -21217, 10, -4 }, { 20659, 10, -4 }, { 1505, 10, -3 }, { -11938, 10, -4 }, { -17581, 10, -4 }, { 22669, 10, -4 }, { 11542, 10, -4 }, { 13541, 10, -4 }, { 599, 10, -3 }, { 2255, 10, -4 }, { -4266, 10, -4 }, { -437, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00599A6600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 584616, 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 { 5749, 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 { "10906281 52 18335150804224254082", "11265709 11 18118677713518187138", "116883 192 18125161528969922174", "12403260 363 17762041534696746812", "12633257 1 18261944202479854562", "12788726 201 18046064853149360602", "13134695 92 18336542716450179198", "13464514 151 18336833112395586942", "13583140 156 18260554428847469371", "14790565 3 18047197637857571788", "15042514 8 17399512321924125978", "15081414 286 18411149043140400008", "15210252 30 17968388926434258188", "1601671 61 18336266842564762876", "18335252 114 18194104237243497189", "20567600 299 18341327915487525144", "20681677 76 18261113010803053515", "21033648 29 17023177185795659237", "21033650 10 15769234772741497467", "21120745 212 16019693368368100162", "21478907 32 17688588265309105618", "21860390 5 18341618118048103036", "221357 26 18263353720968924277", "22907989 373 17702375355252840607", "23227448 37 18338799039128301191", "23402655 69 18341332283769231092", "23598291 2 18201431527804907406", "25 1 18261956357553761338", "350125 39 17759252077670351690", "474 4 18264486354883073410", "543358 83 18411700976365108878", "7832392 63 18412823620502300198", "84936 182 18056194923957859512", "9971528 1 18271518689979759634", "9981440 41 17690548011118982208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4103, 10, -1 }, { 895, 10, -2 }, { 401, 10, -2 }, { 106, 10, -2 }, { 612, 10, -2 }, { 19, 10, -1 }, { 5, 10, -2 }, { 195, 10, -2 }, { 21, 10, -2 }, { -291, 10, -2 }, { 45, 10, -2 }, { 127, 10, -2 }, { -16, 10, -2 }, { -102, 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 { 858199, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 237, 10, 0 } } } } }, 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, 69, 36, 28, 67, 19, 26, 10, 22, 35, 12, 4, 61, 66, 30, 11, 57, 17, 7, 59, 49, 68, 58, 47, 62, 33, 6, 29, 42, 64, 3, 43, 20, 21, 37, 53, 34, 2, 63, 16, 25, 54, 45, 23, 38, 32, 39, 40, 18, 27, 44, 5, 8, 13, 14, 56, 46, 15, 9, 51, 65, 52, 41, 50, 55, 60, 48, 24, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.11", "10 0.3", "11 0.28", "12 0.28", "13 0.5", "14 0.11", "15 0.01", "16 0.42", "17 0.77", "18 -0.15", "19 -0.14", "2 -0.38", "20 0.11", "21 -0.15", "3 -0.56", "30 0.37", "31 0.4", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.66", "6 -0.41", "7 -0.52", "8 -0.66", "9 0.3" } }, { 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 { 52, 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 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 8 donor", "5 8 14 15 16 17 rings", "6 15 16 18 19 20 21 rings", "6 3 5 9 10 11 12 rings" } } }, count { heavy-atom 21, 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 9 } } }