PC-Compounds ::= { { id { id cid 3616605 }, 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 }, element { s, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 24, 25 }, aid2 { 18, 22, 11, 17, 5, 9, 13, 11, 12, 10, 17, 32, 22, 23, 24, 22, 25, 10, 14, 11, 15, 16, 26, 27, 28, 29, 30, 31, 19, 33, 20, 34, 18, 35, 36, 21, 37, 21, 38, 39, 25, 40, 41, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -37688, 10, -4 }, { 1471, 10, -3 }, { -7852, 10, -4 }, { 26361, 10, -4 }, { 29073, 10, -4 }, { -6252, 10, -4 }, { -64772, 10, -4 }, { -55581, 10, -4 }, { 12858, 10, -4 }, { 6682, 10, -4 }, { 17013, 10, -4 }, { 4213, 10, -3 }, { 327, 10, -2 }, { 6751, 10, -4 }, { 4447, 10, -3 }, { 52774, 10, -4 }, { -12852, 10, -4 }, { -2727, 10, -3 }, { 57324, 10, -4 }, { 65629, 10, -4 }, { 67902, 10, -4 }, { -53586, 10, -4 }, { -75114, 10, -4 }, { -66214, 10, -4 }, { -69196, 10, -4 }, { 42775, 10, -4 }, { 33437, 10, -4 }, { 26765, 10, -4 }, { 7055, 10, -4 }, { 12209, 10, -4 }, { -3702, 10, -4 }, { -11979, 10, -4 }, { 36568, 10, -4 }, { 51369, 10, -4 }, { -28463, 10, -4 }, { -29984, 10, -4 }, { 59111, 10, -4 }, { 73855, 10, -4 }, { 7791, 10, -3 }, { -85421, 10, -4 }, { -62409, 10, -4 }, { -76781, 10, -4 }, { -606, 10, -2 }, { -74046, 10, -4 } }, y { { -609, 10, -4 }, { 15709, 10, -4 }, { 15213, 10, -4 }, { -16981, 10, -4 }, { -3283, 10, -4 }, { -3076, 10, -4 }, { -2738, 10, -4 }, { 9892, 10, -4 }, { -18142, 10, -4 }, { -6272, 10, -4 }, { 376, 10, -3 }, { 2205, 10, -4 }, { -26572, 10, -4 }, { -31413, 10, -4 }, { 15234, 10, -4 }, { -5371, 10, -4 }, { 7568, 10, -4 }, { 8914, 10, -4 }, { 20631, 10, -4 }, { 25, 10, -4 }, { 13027, 10, -4 }, { 2541, 10, -4 }, { 1638, 10, -4 }, { -11316, 10, -4 }, { 9416, 10, -4 }, { -2369, 10, -3 }, { -36358, 10, -4 }, { -27711, 10, -4 }, { -37907, 10, -4 }, { -36333, 10, -4 }, { -30566, 10, -4 }, { -10021, 10, -4 }, { 21368, 10, -4 }, { -15384, 10, -4 }, { 5305, 10, -4 }, { 19519, 10, -4 }, { 30733, 10, -4 }, { -5862, 10, -4 }, { 1723, 10, -3 }, { -1025, 10, -4 }, { -6026, 10, -4 }, { -13703, 10, -4 }, { -20525, 10, -4 }, { 14695, 10, -4 } }, z { { 7232, 10, -4 }, { 932, 10, -4 }, { 848, 10, -3 }, { -732, 10, -4 }, { 1099, 10, -4 }, { -5892, 10, -4 }, { 5519, 10, -4 }, { -10269, 10, -4 }, { -4059, 10, -4 }, { -3625, 10, -4 }, { 49, 10, -4 }, { 615, 10, -4 }, { 8263, 10, -4 }, { -7073, 10, -4 }, { 5126, 10, -4 }, { -4368, 10, -4 }, { 239, 10, -4 }, { -4081, 10, -4 }, { 4657, 10, -4 }, { -4835, 10, -4 }, { -322, 10, -4 }, { 18, 10, -3 }, { -2264, 10, -4 }, { 17067, 10, -4 }, { -11937, 10, -4 }, { 11356, 10, -4 }, { 3401, 10, -4 }, { 1741, 10, -3 }, { 1734, 10, -4 }, { -15191, 10, -4 }, { -10185, 10, -4 }, { -10613, 10, -4 }, { 9332, 10, -4 }, { -8335, 10, -4 }, { -14351, 10, -4 }, { -3818, 10, -4 }, { 8227, 10, -4 }, { -879, 10, -3 }, { -691, 10, -4 }, { -367, 10, -4 }, { 2584, 10, -3 }, { 18536, 10, -4 }, { 15295, 10, -4 }, { -20018, 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 "00372F5D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 817735, 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 { 35556, 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 18186799218794146376", "10050765 1 18124034524787180765", "10165383 225 18408603687197623548", "10299344 5 16200434667206432789", "10319688 140 17916031157471672894", "10411042 1 17907859501735080038", "10447042 23 18340200800468395479", "10835480 77 18262231128519423237", "11315181 36 18413671310731307153", "11719270 70 18409726249018312122", "12236239 1 17418095412409682857", "12730499 353 18410012122373628746", "12838862 33 18269538551263884944", "13533116 47 17458899336951696882", "14123256 10 18342175565974545377", "14461889 52 18040155136319653442", "14840074 17 17846775205170913173", "14856354 85 16056878061877848277", "15131766 46 17026013019837447020", "15183329 4 10951778464648188071", "15475509 35 16516231922324320834", "15849732 13 18334015016770134916", "21049683 118 18193251183396572226", "21267235 1 18271531905989268062", "21315759 40 16200435749569703358", "21344244 181 17489319559797150206", "21521721 280 18201722889896222360", "21623969 137 18410860958303784507", "22224240 67 18411979186839717858", "23559900 14 18409725205937390865", "255183 451 17628928833395666278", "3178227 256 18341057401203596041", "335352 9 18342744006040656270", "3545911 37 18408603660330372380", "4073 2 18113341912347347251", "4325135 7 18343581837120095205", "4340502 62 17530679905556996786", "5104073 3 18264209115134682697", "5486654 2 18272932738793773094", "5758199 1 18130791174168825161", "59755656 215 18335420153606240460" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48169, 10, -2 }, { 2091, 10, -2 }, { 228, 10, -2 }, { 1, 10, 0 }, { 2129, 10, -2 }, { 161, 10, -2 }, { 13, 10, -2 }, { -653, 10, -2 }, { 28, 10, -2 }, { -274, 10, -2 }, { 6, 10, -2 }, { 131, 10, -2 }, { 13, 10, -2 }, { 14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1020014, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2724, 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, 133, 187, 198, 72, 252, 269, 224, 170, 144, 19, 205, 203, 70, 128, 213, 12, 75, 134, 100, 113, 49, 125, 235, 180, 209, 280, 176, 177, 171, 37, 115, 14, 265, 197, 15, 168, 223, 132, 184, 98, 247, 271, 167, 139, 4, 86, 147, 214, 258, 233, 211, 93, 169, 8, 26, 221, 67, 160, 157, 117, 84, 135, 152, 57, 137, 289, 17, 232, 142, 207, 156, 194, 287, 56, 99, 87, 73, 158, 208, 107, 129, 202, 82, 52, 151, 65, 173, 145, 6, 228, 264, 138, 230, 83, 80, 172, 66, 90, 226, 28, 63, 261, 216, 3, 268, 281, 120, 259, 278, 284, 277, 242, 155, 108, 248, 234, 29, 62, 13, 44, 131, 249, 191, 164, 7, 263, 181, 59, 88, 85, 219, 123, 92, 69, 174, 182, 275, 39, 18, 272, 64, 54, 178, 159, 162, 283, 257, 116, 111, 255, 149, 96, 16, 31, 106, 47, 185, 256, 175, 236, 150, 254, 288, 183, 188, 210, 217, 89, 250, 231, 266, 240, 206, 253, 195, 78, 55, 101, 11, 204, 130, 225, 220, 34, 40, 121, 102, 140, 267, 285, 74, 201, 76, 10, 246, 146, 114, 81, 218, 186, 243, 43, 193, 222, 165, 50, 237, 196, 119, 105, 262, 215, 260, 42, 189, 104, 103, 239, 118, 77, 25, 36, 192, 60, 20, 22, 274, 143, 148, 227, 21, 95, 279, 46, 141, 286, 238, 161, 58, 245, 32, 190, 48, 24, 127, 270, 30, 94, 241, 282, 200, 199, 33, 136, 68, 51, 5, 91, 244, 53, 35, 122, 110, 41, 9, 23, 212, 154, 251, 126, 45, 229, 38, 109, 27, 179, 61, 2, 112, 276, 153, 97, 124, 166, 71, 163, 79, 273 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.29", "10 0.12", "11 0.62", "12 0.12", "13 0.37", "14 0.14", "15 -0.15", "16 -0.15", "17 0.57", "18 0.29", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.24", "23 -0.3", "24 0.26", "25 0.08", "3 -0.57", "32 0.37", "33 0.15", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.49", "40 0.15", "44 0.15", "5 -0.16", "6 -0.54", "7 0.05", "8 -0.57", "9 -0.04" } }, { 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 6 donor", "3 7 8 22 cation", "5 4 5 9 10 11 rings", "5 7 8 22 23 25 rings", "6 12 15 16 19 20 21 rings" } } }, count { heavy-atom 25, 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 2 } } }