PC-Compounds ::= { { id { id cid 69269997 }, 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 }, element { o, o, o, o, o, o, 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, 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, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 8, 12, 8, 32, 10, 35, 11, 36, 15, 39, 17, 9, 17, 29, 9, 13, 10, 21, 11, 22, 12, 23, 15, 24, 14, 25, 26, 16, 27, 28, 30, 31, 18, 33, 34, 19, 20, 37, 38, 40, 41, 42, 43, 44, 45 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 2, bottom 9, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 10, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 11, bottom 9, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 15, below 24, 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 }, conformers { { x { { -2036, 10, -4 }, { 1261, 10, -4 }, { 32, 10, -1 }, { 1323, 10, -3 }, { -19094, 10, -4 }, { 2786, 10, -3 }, { 19852, 10, -4 }, { 1726, 10, -4 }, { 16117, 10, -4 }, { 18058, 10, -4 }, { 12915, 10, -4 }, { -1308, 10, -4 }, { -8744, 10, -4 }, { -22584, 10, -4 }, { -5963, 10, -4 }, { -33043, 10, -4 }, { 25412, 10, -4 }, { -46928, 10, -4 }, { 28565, 10, -4 }, { -57296, 10, -4 }, { 23015, 10, -4 }, { 13238, 10, -4 }, { 19684, 10, -4 }, { -8442, 10, -4 }, { -9026, 10, -4 }, { -6232, 10, -4 }, { -22657, 10, -4 }, { -25467, 10, -4 }, { 17848, 10, -4 }, { -6031, 10, -4 }, { 445, 10, -4 }, { 9493, 10, -4 }, { -33301, 10, -4 }, { -30212, 10, -4 }, { 36548, 10, -4 }, { 7008, 10, -4 }, { -49932, 10, -4 }, { -46696, 10, -4 }, { -21849, 10, -4 }, { 1966, 10, -3 }, { 31838, 10, -4 }, { 36553, 10, -4 }, { -54755, 10, -4 }, { -58009, 10, -4 }, { -67151, 10, -4 } }, y { { -10977, 10, -4 }, { 11055, 10, -4 }, { -11041, 10, -4 }, { -32285, 10, -4 }, { -32162, 10, -4 }, { 24267, 10, -4 }, { 14626, 10, -4 }, { 2023, 10, -4 }, { 1767, 10, -4 }, { -9434, 10, -4 }, { -22782, 10, -4 }, { -2145, 10, -3 }, { 7249, 10, -4 }, { 7567, 10, -4 }, { -34225, 10, -4 }, { 125, 10, -2 }, { 24761, 10, -4 }, { 13186, 10, -4 }, { 36949, 10, -4 }, { 18405, 10, -4 }, { -154, 10, -4 }, { -6981, 10, -4 }, { -26426, 10, -4 }, { -19434, 10, -4 }, { 1214, 10, -4 }, { 17489, 10, -4 }, { 14178, 10, -4 }, { -2421, 10, -4 }, { 16366, 10, -4 }, { -42728, 10, -4 }, { -36557, 10, -4 }, { 10053, 10, -4 }, { 5798, 10, -4 }, { 22441, 10, -4 }, { -12973, 10, -4 }, { -29324, 10, -4 }, { 323, 10, -3 }, { 19748, 10, -4 }, { -40381, 10, -4 }, { 40191, 10, -4 }, { 45084, 10, -4 }, { 34614, 10, -4 }, { 28496, 10, -4 }, { 11899, 10, -4 }, { 188, 10, -2 } }, z { { 10766, 10, -4 }, { 17225, 10, -4 }, { -12593, 10, -4 }, { -15031, 10, -4 }, { 12899, 10, -4 }, { 14555, 10, -4 }, { -5058, 10, -4 }, { 6074, 10, -4 }, { 457, 10, -4 }, { -9829, 10, -4 }, { -4403, 10, -4 }, { 1081, 10, -4 }, { -3846, 10, -4 }, { 2504, 10, -4 }, { 8034, 10, -4 }, { -7508, 10, -4 }, { 2529, 10, -4 }, { -1155, 10, -4 }, { -5724, 10, -4 }, { -10977, 10, -4 }, { 8799, 10, -4 }, { -19365, 10, -4 }, { 3422, 10, -4 }, { -6995, 10, -4 }, { -12976, 10, -4 }, { -6892, 10, -4 }, { 1125, 10, -3 }, { 5979, 10, -4 }, { -14868, 10, -4 }, { 1147, 10, -4 }, { 16603, 10, -4 }, { 22289, 10, -4 }, { -16187, 10, -4 }, { -11181, 10, -4 }, { -4218, 10, -4 }, { -21892, 10, -4 }, { 2312, 10, -4 }, { 7623, 10, -4 }, { 17304, 10, -4 }, { -11185, 10, -4 }, { 809, 10, -4 }, { -12818, 10, -4 }, { -14374, 10, -4 }, { -19752, 10, -4 }, { -6231, 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 "0420F9ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 365883, 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 { 71112, 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 { "10764073 3 15512728416565584976", "10871710 139 16818567197871177300", "10930396 42 18046601466838090042", "11132069 177 16763402475323550936", "12532896 13 18335975467366278739", "12730499 353 18261399889159741937", "12788726 201 17395569953772401248", "13149001 5 18267889240476766478", "13955234 65 18263639564206832841", "14614273 12 17766015160965954056", "16945 1 18269852929520560146", "20388580 30 17844244017386268549", "20600515 1 15295448366160165249", "20645477 70 18198050397133087981", "21339142 126 17475515453054908912", "21452121 199 17250602180460471859", "21524375 3 18192694838317146816", "22182313 1 18125457533720593054", "2255824 54 18268421340001548317", "22907989 373 17543624683304632085", "23419403 2 17267558058277468341", "23526113 38 18194692453692590899", "23558518 356 17898290756004270442", "23598288 3 17832969917403032464", "23598291 2 17697043535364248273", "238 59 18339927013567475675", "239999 70 18341608154188238511", "2748010 2 18197517313849538134", "283562 15 17544484050916732990", "3060560 45 18262797350609715319", "3250762 1 18265909114624687734", "350125 39 18052565419147506124", "474 4 18411133649735186981", "633830 44 18341043039587475117", "7364860 26 18270954631523816701", "81228 2 17755600560910397187", "90316 7 17186994840029698650", "9999458 23 18336544911436930693" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37139, 10, -2 }, { 689, 10, -2 }, { 464, 10, -2 }, { 131, 10, -2 }, { 1294, 10, -2 }, { 148, 10, -2 }, { 13, 10, -2 }, { -672, 10, -2 }, { -255, 10, -2 }, { -309, 10, -2 }, { 29, 10, -2 }, { -34, 10, -2 }, { 28, 10, -2 }, { 173, 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 { 732557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2196, 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, 15, 20, 36, 61, 54, 40, 67, 63, 43, 32, 59, 50, 52, 2, 58, 26, 55, 34, 70, 62, 41, 23, 56, 14, 65, 21, 5, 66, 9, 27, 13, 68, 4, 24, 31, 48, 44, 38, 17, 12, 8, 18, 60, 57, 33, 30, 39, 47, 69, 37, 46, 16, 51, 53, 11, 42, 71, 49, 29, 25, 10, 22, 35, 64, 7, 3, 45, 28, 6, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "15 0.28", "17 0.57", "19 0.06", "2 -0.68", "29 0.37", "3 -0.68", "32 0.4", "35 0.4", "36 0.4", "39 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.56", "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 { 82, 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 20 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "4 13 14 16 18 hydrophobe", "6 1 8 9 10 11 12 rings" } } }, count { heavy-atom 20, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }