PC-Compounds ::= { { id { id cid 5280892 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 2, 12, 55, 24, 56, 24, 6, 7, 25, 26, 8, 27, 28, 9, 29, 30, 13, 31, 32, 11, 33, 11, 12, 34, 35, 36, 16, 37, 38, 39, 40, 15, 17, 41, 42, 18, 43, 44, 20, 45, 24, 46, 47, 21, 48, 21, 22, 49, 50, 23, 51, 52, 23, 53, 54 }, order { single, single, single, single, single, double, 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, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 16, below 37, parity clockwise, type tetrahedral }, planar { left 9, ltop 7, lbottom 33, right 11, rtop 10, rbottom 36, parity same, type planar }, planar { left 16, ltop 12, lbottom 45, right 20, rtop 51, rbottom 23, parity opposite, type planar }, planar { left 18, ltop 15, lbottom 48, right 21, rtop 19, rbottom 52, parity same, type planar }, planar { left 22, ltop 19, lbottom 53, right 23, rtop 20, rbottom 54, 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, 55, 56 }, conformers { { x { { -3799, 10, -4 }, { 2271, 10, -4 }, { -21375, 10, -4 }, { -2218, 10, -4 }, { -31716, 10, -4 }, { -27043, 10, -4 }, { -31152, 10, -4 }, { -27462, 10, -4 }, { -35453, 10, -4 }, { -13929, 10, -4 }, { -27785, 10, -4 }, { -346, 10, -3 }, { -22573, 10, -4 }, { 14015, 10, -4 }, { 21157, 10, -4 }, { 10381, 10, -4 }, { -985, 10, -4 }, { 35855, 10, -4 }, { 3798, 10, -3 }, { 19154, 10, -4 }, { 4302, 10, -3 }, { 40664, 10, -4 }, { 3242, 10, -3 }, { -7968, 10, -4 }, { -41985, 10, -4 }, { -25503, 10, -4 }, { -16786, 10, -4 }, { -3331, 10, -3 }, { -2109, 10, -3 }, { -37906, 10, -4 }, { -3774, 10, -3 }, { -21355, 10, -4 }, { -45375, 10, -4 }, { -1218, 10, -3 }, { -131, 10, -2 }, { -31651, 10, -4 }, { -5897, 10, -4 }, { -12176, 10, -4 }, { -23128, 10, -4 }, { -28692, 10, -4 }, { 15701, 10, -4 }, { 18413, 10, -4 }, { 19918, 10, -4 }, { 16346, 10, -4 }, { 1346, 10, -3 }, { -5394, 10, -4 }, { -2788, 10, -4 }, { 41185, 10, -4 }, { 27454, 10, -4 }, { 43167, 10, -4 }, { 15881, 10, -4 }, { 53682, 10, -4 }, { 50509, 10, -4 }, { 35769, 10, -4 }, { -6095, 10, -4 }, { -25804, 10, -4 } }, y { { -27745, 10, -4 }, { -16404, 10, -4 }, { 21984, 10, -4 }, { 16411, 10, -4 }, { 3851, 10, -4 }, { 13075, 10, -4 }, { -11019, 10, -4 }, { 27908, 10, -4 }, { -19971, 10, -4 }, { -32867, 10, -4 }, { -29721, 10, -4 }, { -24388, 10, -4 }, { 37129, 10, -4 }, { 20243, 10, -4 }, { 22974, 10, -4 }, { -27194, 10, -4 }, { 22903, 10, -4 }, { 20147, 10, -4 }, { 2792, 10, -4 }, { -18373, 10, -4 }, { 1153, 10, -3 }, { -11965, 10, -4 }, { -21346, 10, -4 }, { 20044, 10, -4 }, { 6529, 10, -4 }, { 5599, 10, -4 }, { 10386, 10, -4 }, { 11405, 10, -4 }, { -13208, 10, -4 }, { -1281, 10, -3 }, { 3068, 10, -3 }, { 29594, 10, -4 }, { -1841, 10, -3 }, { -43517, 10, -4 }, { -31843, 10, -4 }, { -35676, 10, -4 }, { -13746, 10, -4 }, { 3491, 10, -3 }, { 47573, 10, -4 }, { 36005, 10, -4 }, { 9809, 10, -4 }, { 26464, 10, -4 }, { 33541, 10, -4 }, { 17202, 10, -4 }, { -37638, 10, -4 }, { 1647, 10, -3 }, { 33383, 10, -4 }, { 25852, 10, -4 }, { 4553, 10, -4 }, { 6055, 10, -4 }, { -8025, 10, -4 }, { 10838, 10, -4 }, { -15251, 10, -4 }, { -31672, 10, -4 }, { -12213, 10, -4 }, { 20105, 10, -4 } }, z { { -17964, 10, -4 }, { -24675, 10, -4 }, { -24762, 10, -4 }, { -35647, 10, -4 }, { 10964, 10, -4 }, { 22282, 10, -4 }, { 14661, 10, -4 }, { 18523, 10, -4 }, { 3407, 10, -4 }, { 3259, 10, -4 }, { -1692, 10, -4 }, { -4069, 10, -4 }, { 29585, 10, -4 }, { -13192, 10, -4 }, { 101, 10, -4 }, { 1139, 10, -4 }, { -12403, 10, -4 }, { -1119, 10, -4 }, { 17405, 10, -4 }, { 6191, 10, -4 }, { 6275, 10, -4 }, { 16066, 10, -4 }, { 11137, 10, -4 }, { -2547, 10, -3 }, { 8166, 10, -4 }, { 2099, 10, -4 }, { 25096, 10, -4 }, { 31128, 10, -4 }, { 18316, 10, -4 }, { 23121, 10, -4 }, { 15893, 10, -4 }, { 9586, 10, -4 }, { -743, 10, -4 }, { 1191, 10, -4 }, { 14131, 10, -4 }, { -9919, 10, -4 }, { -2834, 10, -4 }, { 32194, 10, -4 }, { 26359, 10, -4 }, { 3859, 10, -3 }, { -16173, 10, -4 }, { -21101, 10, -4 }, { 2767, 10, -4 }, { 8026, 10, -4 }, { 591, 10, -4 }, { -4727, 10, -4 }, { -978, 10, -3 }, { -8705, 10, -4 }, { 19728, 10, -4 }, { 26532, 10, -4 }, { 6513, 10, -4 }, { 4172, 10, -4 }, { 19366, 10, -4 }, { 10734, 10, -4 }, { -27329, 10, -4 }, { -3331, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0050947C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 123021, 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 { 30505, 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 { "10708813 3 18191029095512258536", "12539773 59 17838614818252307582", "12633257 1 18048040674947816544", "12788726 201 17693401213702058248", "13965767 371 17687761440975312899", "20764821 26 16751842737733036786", "21133410 90 17913743258620861533", "21860390 5 16694709983265737075", "35225 105 17418086624584848720", "5282274 181 18194975032301687312", "539174 4 18189629400141117303", "550186 7 17344932882337921520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 717, 10, -2 }, { 532, 10, -2 }, { 314, 10, -2 }, { 401, 10, -2 }, { 8, 10, -2 }, { 194, 10, -2 }, { -26, 10, -2 }, { -524, 10, -2 }, { -277, 10, -2 }, { -49, 10, -2 }, { -138, 10, -2 }, { -303, 10, -2 }, { -219, 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 { 888404, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2892, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 84, 67, 40, 182, 49, 206, 74, 195, 102, 253, 214, 82, 9, 90, 201, 128, 68, 174, 123, 46, 176, 27, 215, 23, 250, 98, 53, 55, 180, 51, 26, 110, 263, 172, 155, 249, 271, 184, 212, 254, 85, 168, 238, 166, 8, 267, 269, 191, 183, 59, 24, 234, 188, 232, 240, 236, 137, 203, 194, 73, 277, 39, 208, 231, 79, 228, 241, 104, 189, 227, 161, 99, 64, 36, 237, 95, 75, 165, 63, 97, 170, 251, 158, 120, 152, 101, 247, 186, 136, 81, 199, 192, 162, 14, 181, 18, 207, 121, 268, 257, 100, 246, 103, 252, 259, 6, 233, 117, 124, 113, 116, 153, 42, 159, 220, 209, 211, 50, 205, 22, 141, 239, 126, 230, 223, 71, 225, 108, 156, 20, 261, 138, 17, 197, 111, 164, 148, 177, 276, 72, 142, 66, 57, 12, 175, 147, 198, 80, 245, 216, 160, 224, 96, 16, 133, 7, 144, 255, 210, 200, 139, 179, 112, 272, 89, 58, 83, 219, 169, 157, 202, 140, 65, 125, 43, 19, 218, 61, 70, 262, 76, 244, 187, 135, 275, 260, 45, 122, 91, 13, 131, 134, 273, 77, 229, 235, 28, 34, 193, 30, 107, 178, 274, 256, 88, 221, 248, 31, 119, 52, 106, 109, 145, 130, 213, 196, 204, 21, 264, 44, 173, 94, 146, 226, 92, 87, 163, 86, 167, 190, 4, 185, 41, 217, 38, 105, 258, 270, 35, 48, 265, 32, 11, 118, 60, 47, 115, 56, 154, 127, 132, 114, 33, 10, 37, 78, 62, 93, 242, 15, 171, 129, 266, 243, 222, 149, 2, 151, 69, 25, 54, 150, 3, 5, 143 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.14", "11 -0.29", "12 0.42", "15 0.14", "16 -0.29", "17 0.06", "18 -0.29", "19 0.28", "2 -0.4", "20 -0.15", "21 -0.29", "22 -0.29", "23 -0.15", "24 0.66", "3 -0.65", "33 0.15", "36 0.15", "4 -0.57", "45 0.15", "48 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.4", "56 0.5", "7 0.14", "9 -0.29" } }, { 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 { 15, 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 { "6", "1 13 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 14 15 17 18 hydrophobe", "5 5 6 7 8 9 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }