PC-Compounds ::= { { id { id cid 46499186 }, 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 }, element { o, o, o, n, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 13, 23, 28, 17, 8, 9, 12, 6, 10, 11, 13, 40, 14, 17, 41, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 37, 38, 39, 14, 15, 23, 42, 17, 20, 21, 19, 20, 24, 22, 25, 43, 22, 44, 45, 26, 46, 47, 48, 49, 50, 51, 27, 52, 28, 53, 54 }, order { double, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 14, ltop 7, lbottom 13, right 15, rtop 23, rbottom 42, parity same, type planar } }, 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 }, conformers { { x { { 18707, 10, -4 }, { -22263, 10, -4 }, { 1787, 10, -4 }, { 60291, 10, -4 }, { 35401, 10, -4 }, { 23005, 10, -4 }, { -868, 10, -3 }, { 59748, 10, -4 }, { 49696, 10, -4 }, { 45964, 10, -4 }, { 35912, 10, -4 }, { 73431, 10, -4 }, { 15356, 10, -4 }, { 2198, 10, -4 }, { 1859, 10, -4 }, { -20998, 10, -4 }, { -8206, 10, -4 }, { -42548, 10, -4 }, { -45015, 10, -4 }, { -30538, 10, -4 }, { -23466, 10, -4 }, { -35473, 10, -4 }, { -10024, 10, -4 }, { -52616, 10, -4 }, { -57802, 10, -4 }, { -10689, 10, -4 }, { -24202, 10, -4 }, { -30834, 10, -4 }, { 67276, 10, -4 }, { 62018, 10, -4 }, { 51323, 10, -4 }, { 49791, 10, -4 }, { 44343, 10, -4 }, { 45835, 10, -4 }, { 33625, 10, -4 }, { 28371, 10, -4 }, { 73936, 10, -4 }, { 75798, 10, -4 }, { 8126, 10, -3 }, { 19863, 10, -4 }, { -17493, 10, -4 }, { 11027, 10, -4 }, { -28723, 10, -4 }, { -16176, 10, -4 }, { -3724, 10, -3 }, { -62032, 10, -4 }, { -54466, 10, -4 }, { -4921, 10, -3 }, { -58105, 10, -4 }, { -66348, 10, -4 }, { -58982, 10, -4 }, { -2509, 10, -4 }, { -28565, 10, -4 }, { -411, 10, -2 } }, y { { -6145, 10, -4 }, { -29301, 10, -4 }, { 14665, 10, -4 }, { 13206, 10, -4 }, { 1889, 10, -4 }, { -3813, 10, -4 }, { -5556, 10, -4 }, { -255, 10, -4 }, { 21676, 10, -4 }, { -6592, 10, -4 }, { 15335, 10, -4 }, { 19251, 10, -4 }, { -7518, 10, -4 }, { -13694, 10, -4 }, { -27041, 10, -4 }, { 1539, 10, -3 }, { 8194, 10, -4 }, { 16797, 10, -4 }, { 289, 10, -2 }, { 10043, 10, -4 }, { 27494, 10, -4 }, { 34249, 10, -4 }, { -34972, 10, -4 }, { 10869, 10, -4 }, { 36308, 10, -4 }, { -48566, 10, -4 }, { -51431, 10, -4 }, { -39383, 10, -4 }, { -6662, 10, -4 }, { 43, 10, -4 }, { 23379, 10, -4 }, { 31482, 10, -4 }, { -8315, 10, -4 }, { -16405, 10, -4 }, { 1506, 10, -3 }, { 21731, 10, -4 }, { 29103, 10, -4 }, { 20441, 10, -4 }, { 13126, 10, -4 }, { -5159, 10, -4 }, { -10099, 10, -4 }, { -32747, 10, -4 }, { 819, 10, -4 }, { 31795, 10, -4 }, { 43662, 10, -4 }, { 8924, 10, -4 }, { 17579, 10, -4 }, { 1315, 10, -4 }, { 45641, 10, -4 }, { 30266, 10, -4 }, { 38971, 10, -4 }, { -55605, 10, -4 }, { -61069, 10, -4 }, { -36448, 10, -4 } }, z { { 20952, 10, -4 }, { -1234, 10, -4 }, { 8687, 10, -4 }, { -8789, 10, -4 }, { 483, 10, -4 }, { -1695, 10, -4 }, { 3955, 10, -4 }, { -295, 10, -3 }, { -3168, 10, -4 }, { -5124, 10, -4 }, { -534, 10, -3 }, { -6686, 10, -4 }, { 9201, 10, -4 }, { 5501, 10, -4 }, { 388, 10, -3 }, { 3317, 10, -4 }, { 5653, 10, -4 }, { -7517, 10, -4 }, { -1039, 10, -4 }, { -534, 10, -3 }, { 9796, 10, -4 }, { 7617, 10, -4 }, { 418, 10, -4 }, { -16823, 10, -4 }, { -3204, 10, -4 }, { -1577, 10, -4 }, { -4655, 10, -4 }, { -432, 10, -3 }, { -77, 10, -2 }, { 7794, 10, -4 }, { 7563, 10, -4 }, { -8079, 10, -4 }, { -15856, 10, -4 }, { -217, 10, -4 }, { -16085, 10, -4 }, { -591, 10, -4 }, { -11453, 10, -4 }, { 3949, 10, -4 }, { -11295, 10, -4 }, { -11263, 10, -4 }, { 1805, 10, -4 }, { 5257, 10, -4 }, { -10783, 10, -4 }, { 16614, 10, -4 }, { 12755, 10, -4 }, { -11587, 10, -4 }, { -25274, 10, -4 }, { -20967, 10, -4 }, { 2528, 10, -4 }, { 8, 10, -4 }, { -13758, 10, -4 }, { -916, 10, -4 }, { -6844, 10, -4 }, { -5958, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5857200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 68629, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45673, 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 { "10050765 1 18339081592843007198", "10411042 1 17762903560023926635", "11045515 52 17835244819403028874", "11135609 187 18263916662749583989", "11386260 185 17333068228931549919", "12107183 9 18262791845253420042", "12293681 160 17988641835469092152", "12788726 201 18190734434897038914", "12954195 1 18339079414345477062", "12977781 61 17916048840073089686", "13150687 139 18337114454112462118", "13540713 5 18114729509059866786", "13590594 115 17904773524461081899", "138480 1 17114383641993018091", "13911987 19 18337097987582629557", "14190465 44 18341314674799307536", "14251757 5 18339356495824039911", "14556957 393 17901962055900556356", "14790565 3 18195247719690771065", "15064981 194 18266477549130553180", "15198563 99 18195809793903673727", "15276724 80 18268436913205232702", "15439362 3 18195813973133471702", "15444296 8 17771058586464463735", "15664445 248 17335067758611804343", "15775530 1 17700396250848267096", "15950262 2 15939188407325181199", "16087824 20 18339366383566963571", "16988056 13 17258200300125359903", "16993438 75 18334864943796096107", "17539 30 18269554021113696814", "18365409 1 18410572925080565447", "19301676 85 17766020306897438950", "19319366 153 18127404545665066773", "19427546 20 18265058105799451774", "21033648 144 17895757288204603765", "21033650 10 17201384887854256632", "21307412 95 17913236199583539078", "2255824 54 17763461717088751219", "23366157 5 17617657653625251827", "23522609 53 17341815522709465857", "23559900 14 17545594557744669889", "23929065 36 18124861602882182688", "25147074 1 17896020162120801178", "266924 1 18042107908274518986", "283562 15 18190178086635450898", "3103668 31 18265326399854470751", "38695281 34 18265054643565525429", "4058900 60 18196657289740839345", "4409770 3 18338237171617609419", "5283173 99 18339642356014730446", "5969126 39 18055070123715618838", "59755656 520 18334573525742845516", "6058803 2 17481414986264086433", "6898599 12 18337398239860796836", "7164475 11 18121224435644704748", "9658208 31 18272356581836970736" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53869, 10, -2 }, { 1388, 10, -2 }, { 66, 10, -1 }, { 109, 10, -2 }, { 196, 10, -1 }, { 953, 10, -2 }, { -13, 10, -2 }, { -1667, 10, -2 }, { 568, 10, -2 }, { -975, 10, -2 }, { 47, 10, -2 }, { -26, 10, -2 }, { -27, 10, -2 }, { -111, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1142009, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3006, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 45, 76, 66, 65, 62, 31, 23, 82, 88, 92, 55, 63, 14, 100, 41, 52, 103, 12, 106, 109, 95, 46, 85, 60, 72, 89, 38, 54, 6, 32, 3, 80, 93, 110, 61, 15, 43, 33, 104, 78, 68, 69, 25, 108, 50, 8, 7, 98, 87, 83, 42, 4, 94, 5, 75, 96, 90, 67, 30, 91, 56, 39, 102, 86, 27, 81, 99, 36, 26, 48, 53, 70, 34, 107, 105, 18, 2, 35, 21, 20, 101, 49, 11, 77, 73, 24, 10, 79, 40, 74, 57, 9, 84, 16, 37, 44, 47, 59, 19, 28, 29, 13, 58, 22, 71, 97, 17, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "37", "1 -0.57", "10 0.27", "11 0.27", "12 0.27", "13 0.62", "14 0.12", "15 -0.11", "16 0.09", "17 0.54", "18 -0.14", "19 -0.14", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 0.14", "25 0.14", "26 -0.15", "27 -0.15", "28 -0.01", "3 -0.57", "4 -0.81", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "52 0.15", "53 0.15", "54 0.15", "6 -0.42", "7 -0.54", "8 0.27", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 6 donor", "1 7 donor", "5 2 23 26 27 28 rings", "6 16 18 19 20 21 22 rings", "6 4 5 8 9 10 11 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }