PC-Compounds ::= { { id { id cid 60622898 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 22, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30 }, aid2 { 23, 24, 19, 25, 30, 27, 30, 8, 10, 12, 14, 19, 45, 21, 23, 9, 13, 31, 11, 32, 33, 11, 15, 16, 14, 34, 35, 36, 37, 38, 39, 40, 17, 41, 18, 42, 18, 43, 44, 20, 21, 46, 47, 24, 23, 26, 28, 48, 26, 27, 49, 29, 29, 50, 51, 52, 53 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 31, parity any, 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 }, conformers { { x { { -1858, 10, -3 }, { 33153, 10, -4 }, { -38717, 10, -4 }, { -52848, 10, -4 }, { 26056, 10, -4 }, { 28638, 10, -4 }, { -5801, 10, -4 }, { 1304, 10, -3 }, { 4788, 10, -4 }, { 27444, 10, -4 }, { 15453, 10, -4 }, { 36735, 10, -4 }, { 14742, 10, -4 }, { 39921, 10, -4 }, { 38666, 10, -4 }, { 14335, 10, -4 }, { 37736, 10, -4 }, { 25652, 10, -4 }, { 26155, 10, -4 }, { 13595, 10, -4 }, { 1074, 10, -4 }, { -25948, 10, -4 }, { -16332, 10, -4 }, { -4319, 10, -4 }, { -36311, 10, -4 }, { -26981, 10, -4 }, { -4438, 10, -3 }, { -34192, 10, -4 }, { -43563, 10, -4 }, { -4921, 10, -3 }, { 7978, 10, -4 }, { -805, 10, -4 }, { -2082, 10, -4 }, { 45684, 10, -4 }, { 3384, 10, -3 }, { 4975, 10, -4 }, { 2029, 10, -3 }, { 20173, 10, -4 }, { 42928, 10, -4 }, { 48256, 10, -4 }, { 48129, 10, -4 }, { 4942, 10, -4 }, { 46466, 10, -4 }, { 25109, 10, -4 }, { 22169, 10, -4 }, { 14875, 10, -4 }, { 12573, 10, -4 }, { -707, 10, -4 }, { -20756, 10, -4 }, { -3358, 10, -3 }, { -49899, 10, -4 }, { -58072, 10, -4 }, { -45866, 10, -4 } }, y { { 35464, 10, -4 }, { 37644, 10, -4 }, { -18683, 10, -4 }, { -20215, 10, -4 }, { -6071, 10, -4 }, { 17161, 10, -4 }, { 2142, 10, -3 }, { -5061, 10, -4 }, { -17281, 10, -4 }, { -18947, 10, -4 }, { -26107, 10, -4 }, { 3462, 10, -4 }, { -5222, 10, -4 }, { 10049, 10, -4 }, { -25031, 10, -4 }, { -39212, 10, -4 }, { -38293, 10, -4 }, { -45336, 10, -4 }, { 30561, 10, -4 }, { 3549, 10, -3 }, { 33283, 10, -4 }, { 10748, 10, -4 }, { 2147, 10, -3 }, { 42148, 10, -4 }, { -8703, 10, -4 }, { 1362, 10, -4 }, { -9579, 10, -4 }, { 9852, 10, -4 }, { -439, 10, -4 }, { -25935, 10, -4 }, { 4224, 10, -4 }, { -22133, 10, -4 }, { -14315, 10, -4 }, { -1337, 10, -4 }, { 11272, 10, -4 }, { -5121, 10, -4 }, { 3545, 10, -4 }, { -14123, 10, -4 }, { 2696, 10, -4 }, { 17043, 10, -4 }, { -19796, 10, -4 }, { -44586, 10, -4 }, { -43196, 10, -4 }, { -55618, 10, -4 }, { 11995, 10, -4 }, { 46189, 10, -4 }, { 306, 10, -2 }, { 51912, 10, -4 }, { 182, 10, -3 }, { 16722, 10, -4 }, { -121, 10, -3 }, { -26077, 10, -4 }, { -36248, 10, -4 } }, z { { -9505, 10, -4 }, { 319, 10, -4 }, { 16957, 10, -4 }, { -2503, 10, -4 }, { -6902, 10, -4 }, { 10286, 10, -4 }, { 8036, 10, -4 }, { -13577, 10, -4 }, { -8707, 10, -4 }, { -2053, 10, -4 }, { -3015, 10, -4 }, { -8437, 10, -4 }, { -28779, 10, -4 }, { 4895, 10, -4 }, { 335, 10, -3 }, { 1318, 10, -4 }, { 7698, 10, -4 }, { 6685, 10, -4 }, { 7512, 10, -4 }, { 14438, 10, -4 }, { 6368, 10, -4 }, { -848, 10, -4 }, { 17, 10, -3 }, { -2716, 10, -4 }, { 8023, 10, -4 }, { 9446, 10, -4 }, { -309, 10, -3 }, { -12202, 10, -4 }, { -13393, 10, -4 }, { 10225, 10, -4 }, { -10722, 10, -4 }, { -16759, 10, -4 }, { -716, 10, -4 }, { -12567, 10, -4 }, { -15566, 10, -4 }, { -33733, 10, -4 }, { -32265, 10, -4 }, { -32145, 10, -4 }, { 1242, 10, -3 }, { 3606, 10, -4 }, { 422, 10, -3 }, { 611, 10, -4 }, { 11924, 10, -4 }, { 10152, 10, -4 }, { 16173, 10, -4 }, { 16491, 10, -4 }, { 24202, 10, -4 }, { -5619, 10, -4 }, { 18324, 10, -4 }, { -20592, 10, -4 }, { -22157, 10, -4 }, { 16673, 10, -4 }, { 861, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039D083200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 751936, 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 { 56067, 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 { "10316853 100 17834404792703562803", "12633257 1 17839467686993041593", "13402501 40 18265335203693044801", "13583140 156 18410568479251778799", "1361 2 18050848024771115011", "14251757 5 17188434671939429942", "14659021 117 17617362992961636874", "152267 14 18125713491949016678", "19930381 70 18410571825041383891", "20501277 246 17392524182215665763", "20764821 26 17905612451194329131", "20775438 99 17833786627057124229", "20775530 9 18118693123243016786", "23559900 14 18335692789439938093", "392239 28 18269278026530846163", "4015057 19 18267564842103171909", "445580 102 18340206276298392814", "4616759 239 17618199738744471706", "463206 1 18050568447943459496", "5265222 85 15603741436890667270", "5309563 4 18340488953955779481", "6287921 2 16987743284195743517", "66674814 147 17188094312955251039", "6669772 16 18126002917511253960", "86090 222 18123761012689964576", "9795274 37 18265332811443493264" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58868, 10, -2 }, { 935, 10, -2 }, { 665, 10, -2 }, { 155, 10, -2 }, { 484, 10, -2 }, { 226, 10, -2 }, { 69, 10, -2 }, { -826, 10, -2 }, { -73, 10, -2 }, { -295, 10, -2 }, { -225, 10, -2 }, { 13, 10, -2 }, { -1, 10, -2 }, { 11, 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 { 1281183, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3265, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 192, 47, 271, 261, 302, 234, 67, 151, 29, 142, 124, 89, 57, 289, 145, 243, 156, 146, 59, 300, 202, 82, 158, 63, 37, 93, 185, 141, 106, 260, 180, 116, 69, 56, 241, 138, 27, 280, 290, 223, 96, 3, 74, 278, 81, 60, 268, 179, 127, 297, 107, 115, 164, 210, 183, 155, 211, 35, 132, 209, 258, 255, 65, 251, 235, 171, 28, 8, 173, 72, 216, 80, 295, 134, 64, 294, 186, 7, 250, 239, 118, 285, 10, 150, 102, 24, 184, 252, 68, 199, 111, 5, 253, 95, 30, 87, 240, 12, 128, 194, 139, 236, 149, 130, 114, 207, 32, 218, 161, 245, 51, 49, 94, 225, 287, 34, 121, 50, 78, 232, 170, 213, 88, 113, 291, 17, 273, 203, 105, 42, 181, 48, 104, 92, 269, 18, 188, 247, 23, 259, 4, 187, 91, 157, 163, 98, 276, 201, 172, 90, 83, 58, 79, 117, 270, 55, 100, 293, 262, 135, 263, 195, 190, 221, 244, 73, 85, 265, 40, 110, 154, 133, 284, 43, 264, 197, 217, 182, 31, 256, 212, 14, 19, 53, 123, 61, 206, 233, 254, 39, 174, 214, 144, 215, 219, 62, 224, 248, 279, 131, 205, 230, 9, 125, 257, 75, 109, 86, 2, 220, 147, 249, 168, 275, 25, 176, 274, 103, 45, 226, 46, 112, 38, 267, 136, 177, 282, 288, 292, 238, 298, 84, 167, 99, 178, 140, 222, 266, 299, 277, 159, 229, 21, 26, 13, 165, 20, 129, 137, 77, 193, 15, 296, 153, 162, 71, 54, 101, 97, 52, 200, 189, 304, 198, 237, 76, 108, 301, 33, 281, 11, 44, 166, 175, 122, 208, 303, 143, 70, 36, 6, 148, 152, 231, 119, 66, 286, 242, 120, 191, 41, 272, 126, 227, 169, 160, 22, 283, 204, 228, 16, 196, 246 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 0.1", "11 -0.14", "12 0.37", "14 0.3", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.57", "20 0.24", "21 0.05", "22 0.05", "23 0.33", "24 -0.11", "25 0.08", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.56", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "6 -0.73", "7 -0.57", "8 0.37", "9 0.14" } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 acceptor", "5 1 7 21 23 24 rings", "5 3 4 25 27 30 rings", "5 5 8 9 10 11 rings", "6 10 11 15 16 17 18 rings", "6 22 25 26 27 28 29 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }