PC-Compounds ::= { { id { id cid 5360621 }, 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, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, o, o, o, o, o, n, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32 }, aid2 { 13, 22, 19, 28, 26, 54, 28, 32, 29, 57, 30, 58, 31, 59, 33, 60, 33, 14, 18, 24, 12, 13, 15, 16, 14, 21, 34, 19, 35, 17, 36, 18, 37, 38, 20, 22, 20, 39, 40, 41, 42, 23, 43, 25, 23, 44, 26, 45, 46, 47, 48, 27, 49, 27, 50, 29, 51, 30, 52, 31, 53, 32, 55, 33, 56 }, order { 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 15, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 21, bottom 14, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 19, bottom 11, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 12, bottom 17, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 2, top 23, bottom 13, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 28, above 2, top 29, bottom 4, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 5, top 28, bottom 30, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 6, top 31, bottom 29, below 53, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 7, top 30, bottom 32, below 55, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 31, bottom 33, below 56, parity clockwise, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 6167, 10, -4 }, { -11804, 10, -4 }, { 1204, 10, -3 }, { -32661, 10, -4 }, { -20881, 10, -4 }, { -50097, 10, -4 }, { -63253, 10, -4 }, { -63787, 10, -4 }, { -48809, 10, -4 }, { 4644, 10, -3 }, { 21641, 10, -4 }, { 25357, 10, -4 }, { 6743, 10, -4 }, { 40928, 10, -4 }, { 27988, 10, -4 }, { 26832, 10, -4 }, { 46353, 10, -4 }, { 43092, 10, -4 }, { -2033, 10, -4 }, { 38468, 10, -4 }, { 17875, 10, -4 }, { 17853, 10, -4 }, { 5417, 10, -4 }, { 60738, 10, -4 }, { 41546, 10, -4 }, { 2071, 10, -3 }, { 32797, 10, -4 }, { -23542, 10, -4 }, { -29859, 10, -4 }, { -43258, 10, -4 }, { -52212, 10, -4 }, { -44513, 10, -4 }, { -52275, 10, -4 }, { 22394, 10, -4 }, { 2344, 10, -4 }, { 43745, 10, -4 }, { 23076, 10, -4 }, { 26305, 10, -4 }, { 45808, 10, -4 }, { 56914, 10, -4 }, { 48529, 10, -4 }, { 46284, 10, -4 }, { -7116, 10, -4 }, { 22534, 10, -4 }, { 179, 10, -4 }, { 66878, 10, -4 }, { 63104, 10, -4 }, { 63836, 10, -4 }, { 50562, 10, -4 }, { 35362, 10, -4 }, { -20911, 10, -4 }, { -3115, 10, -3 }, { -41673, 10, -4 }, { 4258, 10, -4 }, { -56269, 10, -4 }, { -42031, 10, -4 }, { -19493, 10, -4 }, { -57935, 10, -4 }, { -68681, 10, -4 }, { -69044, 10, -4 } }, y { { -12469, 10, -4 }, { -1274, 10, -4 }, { -39135, 10, -4 }, { 8879, 10, -4 }, { -23243, 10, -4 }, { -26584, 10, -4 }, { -1375, 10, -4 }, { 23558, 10, -4 }, { 25903, 10, -4 }, { 21004, 10, -4 }, { 6333, 10, -4 }, { 18496, 10, -4 }, { 2223, 10, -4 }, { 1846, 10, -3 }, { 7838, 10, -4 }, { -5955, 10, -4 }, { 5533, 10, -4 }, { 10658, 10, -4 }, { 8239, 10, -4 }, { -6955, 10, -4 }, { 18519, 10, -4 }, { -16324, 10, -4 }, { 13629, 10, -4 }, { 23921, 10, -4 }, { -19472, 10, -4 }, { -28788, 10, -4 }, { -30355, 10, -4 }, { -538, 10, -4 }, { -14455, 10, -4 }, { -14235, 10, -4 }, { -2916, 10, -4 }, { 10219, 10, -4 }, { 20661, 10, -4 }, { 27754, 10, -4 }, { 5228, 10, -4 }, { 2703, 10, -3 }, { 16165, 10, -4 }, { -1109, 10, -4 }, { 7227, 10, -4 }, { 3829, 10, -4 }, { 1359, 10, -4 }, { 13905, 10, -4 }, { 17124, 10, -4 }, { 22973, 10, -4 }, { 14249, 10, -4 }, { 15168, 10, -4 }, { 31845, 10, -4 }, { 27634, 10, -4 }, { -20855, 10, -4 }, { -40006, 10, -4 }, { 2529, 10, -4 }, { -18433, 10, -4 }, { -1342, 10, -3 }, { -36029, 10, -4 }, { -5458, 10, -4 }, { 14164, 10, -4 }, { -19802, 10, -4 }, { -26679, 10, -4 }, { -9414, 10, -4 }, { 3039, 10, -3 } }, z { { -7182, 10, -4 }, { 8101, 10, -4 }, { 2696, 10, -4 }, { 5616, 10, -4 }, { -7178, 10, -4 }, { -5589, 10, -4 }, { -11612, 10, -4 }, { -1336, 10, -4 }, { 15686, 10, -4 }, { -10253, 10, -4 }, { -6734, 10, -4 }, { 1886, 10, -4 }, { -7334, 10, -4 }, { 3277, 10, -4 }, { -207, 10, -2 }, { -24, 10, -4 }, { 10286, 10, -4 }, { -20088, 10, -4 }, { 3953, 10, -4 }, { 739, 10, -3 }, { 14971, 10, -4 }, { -1189, 10, -4 }, { 15875, 10, -4 }, { -10245, 10, -4 }, { 12747, 10, -4 }, { 3936, 10, -4 }, { 10839, 10, -4 }, { 18, 10, -4 }, { -401, 10, -4 }, { -7762, 10, -4 }, { -271, 10, -3 }, { -2145, 10, -4 }, { 5205, 10, -4 }, { -3277, 10, -4 }, { -16932, 10, -4 }, { 9553, 10, -4 }, { -25915, 10, -4 }, { -26833, 10, -4 }, { 21126, 10, -4 }, { 7978, 10, -4 }, { -18007, 10, -4 }, { -30072, 10, -4 }, { -99, 10, -4 }, { 23706, 10, -4 }, { 25371, 10, -4 }, { -7905, 10, -4 }, { -3061, 10, -4 }, { -2008, 10, -3 }, { 18654, 10, -4 }, { 15147, 10, -4 }, { -10204, 10, -4 }, { 9735, 10, -4 }, { -18589, 10, -4 }, { -2254, 10, -4 }, { 7168, 10, -4 }, { -12077, 10, -4 }, { -16167, 10, -4 }, { -11334, 10, -4 }, { -11008, 10, -4 }, { 3346, 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 "0051CBED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1081097, 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 { 103764, 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 { "10554248 39 18337660907286228669", "10595046 47 18409163346689040359", "10906281 52 17458639942486516772", "11007060 377 18052551160057219352", "11578080 2 14925670799412089102", "12107183 9 17979633442671891315", "12788726 201 17560527188001436705", "14068700 675 18125152733109470162", "14790565 3 18118691152201785476", "15183329 4 18131351887130555041", "15238133 3 18201719496655864808", "15250474 111 18341040861859740055", "15799311 1 18413114961514489521", "17818456 19 18126002668049658321", "18608769 82 18194411206845331107", "19377110 9 18335991951709308419", "20511986 3 18269818874946292907", "20715895 44 18053660275136553169", "21421861 104 18188765025209208714", "22393880 68 18130509729214856325", "23559900 14 17773885189950948694", "23569914 152 16409591255386941021", "3004659 81 18339642231033618842", "32027 91 16878493528069087386", "34797466 226 16415193528996096985", "350125 39 18335417942415364910", "3680242 22 18269838610300127307", "404807 78 17536599869271701075", "4058900 60 18187089485568938042", "4073 2 18114183072817621131", "44280116 191 14899496645407856633", "460360 51 18341626867192065643", "5104073 3 18408606938023513547", "513532 50 17775847896259238270", "543358 83 18340206293277873603", "6086070 43 18060131055204984761" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62132, 10, -2 }, { 1391, 10, -2 }, { 354, 10, -2 }, { 145, 10, -2 }, { 1723, 10, -2 }, { 225, 10, -2 }, { -18, 10, -2 }, { -64, 10, -1 }, { -201, 10, -2 }, { -101, 10, -2 }, { 58, 10, -2 }, { -116, 10, -2 }, { -53, 10, -2 }, { -274, 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 { 1385025, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3241, 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 "2012.02.08" }, value ivec { 1, 28, 8, 26, 5, 4, 21, 11, 15, 3, 19, 24, 18, 16, 12, 7, 22, 23, 6, 10, 20, 25, 17, 9, 27, 2, 14, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.36", "10 -0.81", "11 0.14", "12 0.14", "13 0.28", "14 0.27", "16 -0.14", "17 0.14", "18 0.27", "19 0.42", "2 -0.56", "20 -0.14", "21 -0.29", "22 0.08", "23 -0.29", "24 0.27", "25 -0.15", "26 0.08", "27 -0.15", "28 0.56", "29 0.28", "3 -0.53", "30 0.28", "31 0.28", "32 0.34", "33 0.66", "4 -0.56", "44 0.15", "45 0.15", "49 0.15", "5 -0.68", "50 0.15", "54 0.45", "57 0.4", "58 0.4", "59 0.4", "6 -0.68", "60 0.5", "7 -0.68", "8 -0.65", "9 -0.57" } }, { 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 { 54, 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 { "20", "1 1 acceptor", "1 10 cation", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "3 8 9 33 anion", "5 1 11 13 16 22 rings", "6 10 11 12 14 15 18 rings", "6 11 12 13 19 21 23 rings", "6 11 12 14 16 17 20 rings", "6 16 20 22 25 26 27 rings", "6 4 28 29 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 10, atom-chiral-def 10, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }