PC-Compounds ::= { { id { id cid 46931055 }, 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 { p, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 2, 3, 7, 9, 13, 15, 12, 18, 14, 30, 16, 19, 31, 17, 32, 18, 19, 13, 16, 20, 21, 22, 15, 17, 23, 24, 25, 26, 27, 28, 29, 33, 34 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 14, above 5, top 15, bottom 17, below 23, 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 }, conformers { { x { { -3288, 10, -4 }, { 8025, 10, -4 }, { -14891, 10, -4 }, { 32007, 10, -4 }, { -41559, 10, -4 }, { 9005, 10, -4 }, { -9706, 10, -4 }, { -4751, 10, -3 }, { 1812, 10, -4 }, { 4826, 10, -3 }, { 2992, 10, -4 }, { 25213, 10, -4 }, { 15121, 10, -4 }, { -31208, 10, -4 }, { -20548, 10, -4 }, { 18358, 10, -4 }, { -37474, 10, -4 }, { 43323, 10, -4 }, { 2069, 10, -4 }, { 32242, 10, -4 }, { 8122, 10, -4 }, { 20302, 10, -4 }, { -2713, 10, -3 }, { -12657, 10, -4 }, { -24962, 10, -4 }, { 25852, 10, -4 }, { 13225, 10, -4 }, { -29982, 10, -4 }, { -42304, 10, -4 }, { -45305, 10, -4 }, { -4987, 10, -4 }, { -51296, 10, -4 }, { 4759, 10, -3 }, { -4776, 10, -4 } }, y { { -24083, 10, -4 }, { -12798, 10, -4 }, { -16513, 10, -4 }, { 8075, 10, -4 }, { -9113, 10, -4 }, { 20396, 10, -4 }, { -2634, 10, -3 }, { 17794, 10, -4 }, { -36648, 10, -4 }, { -8319, 10, -4 }, { 35754, 10, -4 }, { 2794, 10, -4 }, { -7621, 10, -4 }, { 687, 10, -4 }, { -4475, 10, -4 }, { 14361, 10, -4 }, { 13611, 10, -4 }, { 148, 10, -3 }, { 30957, 10, -4 }, { -1693, 10, -4 }, { -3404, 10, -4 }, { -15858, 10, -4 }, { 1969, 10, -4 }, { 2976, 10, -4 }, { -6661, 10, -4 }, { 21872, 10, -4 }, { 10898, 10, -4 }, { 21542, 10, -4 }, { 12127, 10, -4 }, { -10502, 10, -4 }, { -32083, 10, -4 }, { 26047, 10, -4 }, { 6462, 10, -4 }, { 34679, 10, -4 } }, z { { -5454, 10, -4 }, { -8098, 10, -4 }, { 2857, 10, -4 }, { 9744, 10, -4 }, { 8432, 10, -4 }, { 5, 10, -3 }, { -20141, 10, -4 }, { 11494, 10, -4 }, { 1001, 10, -4 }, { 7996, 10, -4 }, { -16198, 10, -4 }, { -1671, 10, -4 }, { 3025, 10, -4 }, { 737, 10, -3 }, { -2227, 10, -4 }, { -8827, 10, -4 }, { 2303, 10, -4 }, { 13352, 10, -4 }, { -5008, 10, -4 }, { -8812, 10, -4 }, { 10324, 10, -4 }, { 8064, 10, -4 }, { 17452, 10, -4 }, { -3511, 10, -4 }, { -12009, 10, -4 }, { -11607, 10, -4 }, { -17871, 10, -4 }, { 1445, 10, -4 }, { -7413, 10, -4 }, { -435, 10, -4 }, { -26542, 10, -4 }, { 8012, 10, -4 }, { 22193, 10, -4 }, { 277, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CC1C6F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 138089, 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 { 4062, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10382601 240 18195817258235035003", "12403259 327 17313397733469511425", "12403260 363 18338515373886963959", "12633257 1 17967824842445381353", "14178342 30 18341063921517871713", "15003188 8 18339633439594247057", "15420108 30 18057875862562242911", "17041 49 18262233451632012624", "17093844 170 17975693887988476325", "192875 21 18196920287620283431", "20600515 1 18343302591426914472", "20671657 1 18045791340308708932", "21524375 3 18272654579838289647", "23419403 2 16761376659013779587", "23558518 356 18049158070809382811", "23598291 2 18192706967610232710", "3286 77 17531531013287241363", "4175511 71 18261670501821113628", "5939293 188 18336558174064292965", "6992083 37 18267010825317800486", "7097593 13 18046622580052738730", "7832392 63 18193841676642828852" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33617, 10, -2 }, { 76, 10, -1 }, { 393, 10, -2 }, { 129, 10, -2 }, { 93, 10, -2 }, { 26, 10, -2 }, { 3, 10, -1 }, { 175, 10, -2 }, { -486, 10, -2 }, { 78, 10, -2 }, { 183, 10, -2 }, { -13, 10, -2 }, { 5, 10, -2 }, { -84, 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 { 631263, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2074, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 138, 42, 72, 219, 112, 85, 251, 212, 116, 236, 148, 66, 32, 266, 142, 70, 80, 55, 258, 16, 13, 74, 183, 100, 65, 134, 94, 196, 243, 144, 150, 57, 172, 159, 228, 190, 6, 51, 56, 79, 77, 104, 234, 9, 31, 39, 217, 226, 240, 225, 99, 92, 153, 192, 33, 53, 67, 17, 137, 63, 151, 214, 247, 230, 169, 140, 262, 181, 194, 202, 47, 97, 62, 21, 48, 20, 188, 71, 4, 235, 125, 12, 193, 179, 11, 265, 75, 147, 248, 149, 93, 117, 36, 261, 161, 239, 173, 204, 264, 43, 124, 271, 110, 52, 68, 23, 253, 95, 252, 143, 128, 8, 269, 180, 44, 227, 50, 106, 250, 182, 108, 201, 109, 222, 221, 73, 167, 272, 174, 28, 165, 259, 37, 195, 213, 114, 254, 197, 129, 40, 218, 14, 90, 35, 10, 7, 45, 185, 187, 91, 127, 103, 58, 154, 118, 19, 122, 27, 69, 263, 38, 15, 242, 87, 176, 164, 54, 171, 155, 26, 168, 199, 260, 133, 189, 249, 246, 88, 215, 210, 141, 115, 24, 200, 203, 162, 78, 231, 30, 102, 25, 83, 123, 224, 130, 84, 237, 5, 220, 34, 209, 241, 60, 29, 96, 136, 89, 160, 232, 1, 267, 223, 132, 126, 82, 59, 41, 145, 119, 233, 158, 229, 156, 98, 46, 257, 186, 111, 86, 245, 135, 139, 175, 81, 268, 22, 61, 206, 113, 208, 184, 163, 177, 120, 211, 157, 216, 121, 170, 105, 205, 18, 152, 191, 107, 166, 146, 255, 207, 3, 64, 270, 49, 76, 101, 238, 178, 131, 198, 244, 256 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 1.51", "10 -0.57", "11 -0.57", "12 0.28", "13 0.28", "14 0.28", "15 0.28", "16 0.28", "17 0.28", "18 0.66", "19 0.66", "2 -0.55", "3 -0.55", "30 0.4", "31 0.5", "32 0.4", "33 0.06", "34 0.06", "4 -0.43", "5 -0.68", "6 -0.43", "7 -0.77", "8 -0.68", "9 -0.7" } }, { 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 { 12, 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 { "8", "1 10 acceptor", "1 11 acceptor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "1 8 acceptor", "1 8 donor", "1 9 acceptor" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }