PC-Compounds ::= { { id { id cid 64393283 }, 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 { o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 21, 21, 21 }, aid2 { 12, 21, 15, 20, 34, 20, 8, 15, 24, 11, 15, 27, 11, 19, 9, 10, 13, 22, 14, 23, 16, 13, 14, 25, 26, 17, 28, 18, 20, 19, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, 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, 33, 34 }, conformers { { x { { -67946, 10, -4 }, { -4753, 10, -4 }, { 69662, 10, -4 }, { 58546, 10, -4 }, { -12939, 10, -4 }, { 9864, 10, -4 }, { 23151, 10, -4 }, { -26774, 10, -4 }, { -32157, 10, -4 }, { -35227, 10, -4 }, { 22577, 10, -4 }, { -54445, 10, -4 }, { -45993, 10, -4 }, { -49062, 10, -4 }, { -2758, 10, -4 }, { 3372, 10, -3 }, { 46258, 10, -4 }, { 47256, 10, -4 }, { 35508, 10, -4 }, { 58282, 10, -4 }, { -72771, 10, -4 }, { -2629, 10, -3 }, { -3117, 10, -3 }, { -9778, 10, -4 }, { -49514, 10, -4 }, { -55598, 10, -4 }, { 9947, 10, -4 }, { 32681, 10, -4 }, { 56719, 10, -4 }, { 35736, 10, -4 }, { -83709, 10, -4 }, { -69814, 10, -4 }, { -69815, 10, -4 }, { 7771, 10, -3 } }, y { { 11, 10, -2 }, { -13805, 10, -4 }, { 1165, 10, -4 }, { 20992, 10, -4 }, { 8148, 10, -4 }, { 4449, 10, -4 }, { -15269, 10, -4 }, { 6372, 10, -4 }, { -6497, 10, -4 }, { 17468, 10, -4 }, { -1761, 10, -4 }, { 2827, 10, -4 }, { -8269, 10, -4 }, { 15697, 10, -4 }, { -17, 10, -2 }, { 6474, 10, -4 }, { 462, 10, -4 }, { -13407, 10, -4 }, { -20755, 10, -4 }, { 8639, 10, -4 }, { -12329, 10, -4 }, { -15572, 10, -4 }, { 27554, 10, -4 }, { 17815, 10, -4 }, { -18529, 10, -4 }, { 24377, 10, -4 }, { 14618, 10, -4 }, { 17284, 10, -4 }, { -18702, 10, -4 }, { -31603, 10, -4 }, { -11832, 10, -4 }, { -17663, 10, -4 }, { -17672, 10, -4 }, { 6774, 10, -4 } }, z { { 0, 10, 0 }, { 7, 10, -4 }, { 8, 10, -4 }, { 7, 10, -4 }, { -5, 10, -4 }, { -5, 10, -4 }, { -5, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 5, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -5, 10, -4 }, { -7, 10, -4 }, { 4, 10, -4 }, { 8, 10, -4 }, { 4, 10, -4 }, { -11, 10, -4 }, { -1, 10, -3 }, { 8, 10, -4 }, { -8, 10, -4 }, { -7, 10, -4 }, { 4, 10, -4 }, { -7, 10, -4 }, { -11, 10, -4 }, { 8, 10, -4 }, { 9106, 10, -4 }, { -9085, 10, -4 }, { 13, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03D6904300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 72022, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45778, 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 18260824947652576512", "10299344 5 18131634487177304307", "10411042 1 18122343468648661154", "10595046 47 18411981334407749017", "10835480 77 18336540517680534101", "10968037 39 18409166619759886583", "11315181 36 17530689827284696153", "11524674 6 15841550799826312151", "11719270 70 18342734079976342898", "11724838 91 18334293193085101414", "12107183 9 17547010723740437321", "12236239 1 18411982429877493561", "12516196 113 18343019995205075457", "12730499 353 18343586239878402170", "13073987 5 18338798914304944833", "13167823 11 18411134693411889083", "13288520 33 18412544315412345925", "13533116 47 17703509896407171694", "13899415 154 17203610401876707792", "14123256 10 18413107273095793823", "14251718 22 18410011031209069713", "14251732 16 18410575097896133947", "14251764 18 18408322185453998923", "14341114 176 18411423886286289341", "14461889 52 18335700585201557810", "14528608 73 18412827984547554820", "14933364 13 18413109450470386393", "15196674 1 18338798918357240871", "15716309 27 18272651238685594631", "17834072 33 18341892983017370830", "17844677 252 18339649931894182228", "18335252 98 18410015459790279187", "19427546 62 18335142046638471618", "19489759 90 14779264198912485709", "20281389 69 18260264135738202500", "20645477 70 18269557148293013030", "21267235 1 18341056245841497319", "21315763 28 18410292489195769714", "220451 1 16272205280256545007", "22224240 67 17968093153584491970", "22896161 15 18410856585937146511", "23035841 295 10592045756467982485", "23536379 177 18410573955086738784", "23559900 14 18338510950065569529", "239999 70 18200035036996417942", "300161 21 18261107456877199837", "3004659 81 18336548214525418978", "34797466 226 17846787320999400404", "3545911 37 18411981364525215492", "4073 2 18041285456006618226", "4214541 1 18338797810762334021", "4325135 7 18411699897948490215", "4340502 62 17385723595470582458", "4463277 17 18411982451389415665", "5104073 3 18262522485376638185", "542803 24 17132114619710055313", "67856867 119 18261678189612639989" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39375, 10, -2 }, { 1955, 10, -2 }, { 178, 10, -2 }, { 59, 10, -2 }, { 402, 10, -2 }, { 2, 10, -2 }, { 0, 10, 0 }, { -105, 10, -2 }, { 0, 10, 0 }, { -69, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 841503, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 17, 8, 11, 14, 3, 16, 10, 15, 12, 13, 6, 7, 4, 2, 5, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 -0.15", "11 0.43", "12 0.08", "13 -0.15", "14 -0.15", "15 0.69", "16 -0.15", "17 0.09", "18 -0.15", "19 0.16", "2 -0.57", "20 0.63", "21 0.28", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "34 0.5", "4 -0.57", "5 -0.55", "6 -0.55", "7 -0.62", "8 0.12", "9 -0.15" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "3 3 4 20 anion", "6 7 11 16 17 18 19 rings", "6 8 9 10 12 13 14 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 5 } } }