PC-Compounds ::= { { id { id cid 5281162 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14 }, aid2 { 12, 13, 13, 4, 5, 15, 16, 6, 17, 18, 7, 19, 20, 8, 21, 22, 23, 24, 25, 9, 26, 10, 27, 11, 28, 13, 29, 14, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 6, lbottom 26, right 9, rtop 10, rbottom 27, parity same, type planar }, planar { left 10, ltop 9, lbottom 28, right 11, rtop 29, rbottom 13, parity opposite, 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 }, conformers { { x { { -37739, 10, -4 }, { -1936, 10, -3 }, { 39076, 10, -4 }, { 30134, 10, -4 }, { 45334, 10, -4 }, { 23944, 10, -4 }, { 54422, 10, -4 }, { 1535, 10, -3 }, { 2295, 10, -4 }, { -4913, 10, -4 }, { -17956, 10, -4 }, { -45882, 10, -4 }, { -24698, 10, -4 }, { -60007, 10, -4 }, { 4706, 10, -3 }, { 33178, 10, -4 }, { 36038, 10, -4 }, { 22182, 10, -4 }, { 37373, 10, -4 }, { 51121, 10, -4 }, { 3205, 10, -3 }, { 18595, 10, -4 }, { 6273, 10, -3 }, { 48886, 10, -4 }, { 58599, 10, -4 }, { 20123, 10, -4 }, { -3177, 10, -4 }, { 478, 10, -4 }, { -23838, 10, -4 }, { -41849, 10, -4 }, { -45882, 10, -4 }, { -64111, 10, -4 }, { -60144, 10, -4 }, { -66517, 10, -4 } }, y { { -1948, 10, -4 }, { -12456, 10, -4 }, { -574, 10, -3 }, { 4675, 10, -4 }, { -1567, 10, -3 }, { 14713, 10, -4 }, { -25887, 10, -4 }, { 25054, 10, -4 }, { 23328, 10, -4 }, { 1127, 10, -3 }, { 9647, 10, -4 }, { -13349, 10, -4 }, { -2962, 10, -4 }, { -10675, 10, -4 }, { -585, 10, -4 }, { -11252, 10, -4 }, { 10107, 10, -4 }, { -538, 10, -4 }, { -20968, 10, -4 }, { -10175, 10, -4 }, { 20056, 10, -4 }, { 9499, 10, -4 }, { -20953, 10, -4 }, { -31832, 10, -4 }, { -32708, 10, -4 }, { 34331, 10, -4 }, { 31307, 10, -4 }, { 3163, 10, -4 }, { 17389, 10, -4 }, { -22141, 10, -4 }, { -15146, 10, -4 }, { -18, 10, -2 }, { -868, 10, -3 }, { -19208, 10, -4 } }, z { { 196, 10, -3 }, { -7295, 10, -4 }, { -3422, 10, -4 }, { 3392, 10, -4 }, { 6408, 10, -4 }, { -6403, 10, -4 }, { -253, 10, -4 }, { 303, 10, -4 }, { 2863, 10, -4 }, { -58, 10, -3 }, { 2023, 10, -4 }, { -979, 10, -4 }, { -1782, 10, -4 }, { 3764, 10, -4 }, { -89, 10, -2 }, { -10848, 10, -4 }, { 10884, 10, -4 }, { 8866, 10, -4 }, { 11773, 10, -4 }, { 13928, 10, -4 }, { -11537, 10, -4 }, { -14418, 10, -4 }, { -5395, 10, -4 }, { -7588, 10, -4 }, { 7217, 10, -4 }, { 3344, 10, -4 }, { 7812, 10, -4 }, { -5359, 10, -4 }, { 6846, 10, -4 }, { 4169, 10, -4 }, { -11788, 10, -4 }, { -1165, 10, -4 }, { 1453, 10, -3 }, { 1669, 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 "0050958A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 106537, 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 { 15223, 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 { "12633257 1 15841257221230697266", "13533116 47 18340488979867858985", "13551218 46 18342457041030578831", "13955234 65 18124880315517329144", "14123256 34 18410019810096414034", "1420 369 18411136905567836570", "14251710 61 18409446956169356616", "14251731 5 18410572847533737416", "14455015 7 18114187484007223971", "14528608 73 8214148443256196507", "15352361 1 18410573951277360266", "193927 3 18259711081621221754", "20281475 54 18410016507493423236", "20291156 8 18409726227906946232", "20388580 30 18261115183945722484", "20403669 9 18412831257065182326", "20621476 21 16951707959380754739", "20621476 38 18339923818544915287", "20621476 91 13757501344955472407", "20645477 70 18188205515145003617", "20767249 142 18408323276671052250", "20871998 22 18411131455207319896", "22620623 9 17023736793668711516", "23272321 79 9439399130026613673", "23403322 49 18336263436322913476", "270888 7 9511166448621122994", "3014965 18 18409444826250738847", "3421961 26 18340484555999082320", "351380 3 18410293584449821130", "4072396 5 17418383510563437869", "43658 37 8718826483549620788", "4416823 128 18410009914660172852", "465052 167 18339931501481492903", "5104073 3 18202291329129182177", "5207 123 18409164385612190269", "77188 2 18411418406352073128", "7970288 3 18337107874186394738", "88748 71 18335140873384412634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27637, 10, -2 }, { 1266, 10, -2 }, { 283, 10, -2 }, { 73, 10, -2 }, { 537, 10, -2 }, { 46, 10, -2 }, { 1, 10, -2 }, { -1304, 10, -2 }, { -107, 10, -2 }, { -3, 10, 0 }, { -8, 10, -2 }, { -15, 10, -2 }, { -3, 10, -2 }, { -33, 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 { 514353, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 173, 10, 0 } } } } }, 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, 205, 56, 12, 297, 251, 170, 16, 178, 278, 207, 292, 39, 37, 291, 89, 165, 77, 168, 305, 254, 185, 43, 64, 6, 241, 279, 308, 298, 191, 118, 11, 149, 198, 307, 59, 228, 289, 239, 83, 236, 68, 261, 17, 281, 42, 2, 194, 49, 229, 27, 70, 282, 105, 223, 225, 299, 47, 25, 286, 4, 240, 103, 183, 211, 192, 160, 152, 285, 94, 34, 313, 273, 262, 314, 179, 31, 232, 157, 95, 88, 216, 104, 84, 107, 44, 276, 268, 199, 115, 221, 159, 209, 24, 146, 123, 66, 184, 20, 177, 36, 252, 304, 245, 220, 8, 133, 35, 202, 120, 109, 312, 248, 102, 233, 294, 9, 86, 182, 267, 263, 79, 148, 290, 250, 189, 14, 227, 270, 246, 23, 21, 90, 287, 190, 260, 284, 242, 45, 226, 71, 48, 222, 128, 19, 301, 62, 60, 167, 280, 53, 269, 33, 166, 15, 127, 258, 121, 174, 206, 98, 154, 46, 201, 114, 18, 214, 303, 108, 180, 67, 73, 124, 69, 140, 256, 231, 234, 193, 277, 40, 50, 296, 204, 55, 10, 22, 38, 129, 155, 244, 116, 243, 147, 156, 295, 82, 187, 112, 158, 119, 110, 96, 142, 100, 29, 75, 274, 230, 293, 26, 3, 106, 130, 309, 101, 85, 259, 224, 197, 131, 58, 13, 219, 125, 173, 271, 136, 164, 81, 175, 134, 310, 7, 138, 97, 196, 213, 249, 272, 28, 217, 188, 169, 151, 203, 117, 65, 51, 255, 80, 264, 141, 132, 5, 171, 200, 92, 63, 57, 91, 111, 265, 78, 54, 145, 215, 126, 186, 122, 113, 61, 30, 87, 74, 238, 257, 143, 288, 311, 72, 139, 52, 137, 172, 161, 32, 99, 283, 150, 208, 163, 237, 195, 275, 210, 247, 144, 76, 253, 306, 41, 218, 212, 93, 162, 153, 300, 135, 235, 302, 266, 176, 181 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.43", "10 -0.15", "11 -0.14", "12 0.28", "13 0.71", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "6 0.14", "8 -0.29", "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 { 8, 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 { "3", "1 2 acceptor", "1 7 hydrophobe", "5 3 4 5 6 8 hydrophobe" } } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }