PC-Compounds ::= { { id { id cid 67296 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 12, 40, 3, 4, 17, 18, 5, 19, 20, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 13, 33, 34, 35, 14, 15, 36, 16, 37, 16, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, 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, double, 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 }, conformers { { x { { 32475, 10, -4 }, { -19561, 10, -4 }, { -33166, 10, -4 }, { -7725, 10, -4 }, { -44631, 10, -4 }, { 5868, 10, -4 }, { -58232, 10, -4 }, { 17655, 10, -4 }, { -70061, 10, -4 }, { 31142, 10, -4 }, { -83587, 10, -4 }, { 37834, 10, -4 }, { 36646, 10, -4 }, { 50298, 10, -4 }, { 49109, 10, -4 }, { 55935, 10, -4 }, { -18975, 10, -4 }, { -18711, 10, -4 }, { -33901, 10, -4 }, { -34001, 10, -4 }, { -8801, 10, -4 }, { -8015, 10, -4 }, { -43938, 10, -4 }, { -43756, 10, -4 }, { 6161, 10, -4 }, { 6915, 10, -4 }, { -58988, 10, -4 }, { -58902, 10, -4 }, { 16584, 10, -4 }, { 17191, 10, -4 }, { -69134, 10, -4 }, { -6971, 10, -3 }, { -9165, 10, -3 }, { -85035, 10, -4 }, { -84435, 10, -4 }, { 31407, 10, -4 }, { 55729, 10, -4 }, { 53497, 10, -4 }, { 65639, 10, -4 }, { 38611, 10, -4 } }, y { { -22006, 10, -4 }, { 336, 10, -4 }, { -596, 10, -4 }, { -544, 10, -4 }, { 569, 10, -4 }, { 1135, 10, -4 }, { 25, 10, -4 }, { 132, 10, -4 }, { 843, 10, -4 }, { 163, 10, -3 }, { 1023, 10, -4 }, { -9526, 10, -4 }, { 14319, 10, -4 }, { -7963, 10, -4 }, { 15882, 10, -4 }, { 474, 10, -3 }, { 9819, 10, -4 }, { -7683, 10, -4 }, { -10133, 10, -4 }, { 7394, 10, -4 }, { 7186, 10, -4 }, { -10225, 10, -4 }, { -7567, 10, -4 }, { 9995, 10, -4 }, { 10844, 10, -4 }, { -6512, 10, -4 }, { -9269, 10, -4 }, { 8284, 10, -4 }, { 7828, 10, -4 }, { -9401, 10, -4 }, { 9904, 10, -4 }, { -7678, 10, -4 }, { 1598, 10, -4 }, { -8054, 10, -4 }, { 9665, 10, -4 }, { 23069, 10, -4 }, { -16553, 10, -4 }, { 25775, 10, -4 }, { 5959, 10, -4 }, { -28447, 10, -4 } }, z { { -37, 10, -3 }, { 1889, 10, -4 }, { -5058, 10, -4 }, { -7796, 10, -4 }, { 5026, 10, -4 }, { -921, 10, -4 }, { -1969, 10, -4 }, { -10682, 10, -4 }, { 7701, 10, -4 }, { -4103, 10, -4 }, { 748, 10, -4 }, { 712, 10, -4 }, { -2988, 10, -4 }, { 6777, 10, -4 }, { 3075, 10, -4 }, { 7958, 10, -4 }, { 7376, 10, -4 }, { 9328, 10, -4 }, { -1042, 10, -3 }, { -12524, 10, -4 }, { -15505, 10, -4 }, { -12946, 10, -4 }, { 12346, 10, -4 }, { 10564, 10, -4 }, { 4187, 10, -4 }, { 688, 10, -3 }, { -7749, 10, -4 }, { -9161, 10, -4 }, { -18446, 10, -4 }, { -16102, 10, -4 }, { 13807, 10, -4 }, { 14592, 10, -4 }, { 8125, 10, -4 }, { -5195, 10, -4 }, { -5916, 10, -4 }, { -6732, 10, -4 }, { 10624, 10, -4 }, { 4002, 10, -4 }, { 1268, 10, -3 }, { 3561, 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 "000106E000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 176474, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 { "10354089 29 18272370884531850316", "10688039 33 18259702281128698668", "11524674 6 16226053306246893859", "125118 31 18411704262432568729", "13073987 5 18339643335246317937", "13167372 99 18272656697367845777", "13533116 47 18410576145631258234", "13668630 136 12685090371673599729", "14123256 10 13039188104531506499", "1420 363 16805324396948192321", "14251752 14 12179835114083596367", "14251764 18 17917710228180980591", "14251764 46 16200152093044907876", "15348495 7 17750241460012137337", "15475509 35 16516505743996188776", "17834076 25 15769777953018256021", "20157964 124 18411420613399812455", "20281389 69 18343866606927721321", "20397935 70 18409452453427341518", "21130983 4 17060623308868369041", "21150785 3 10375868584939768225", "21267235 1 18410575042647186622", "22224240 67 18411417328588958399", "23035841 295 13551473670810997689", "23536379 177 18409730647528585737", "28498 318 14129050414415517963", "300161 21 17846494846479354951", "34797466 226 13542465388428088865", "42630746 31 18409167697295979134", "4340502 62 18334575750077455706", "465052 167 13406797718076003600", "5374978 207 18411698785979475008", "6438161 24 10015597077687594996", "8209 1 10447929469160021577" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3234, 10, -1 }, { 208, 10, -1 }, { 124, 10, -2 }, { 89, 10, -2 }, { 3936, 10, -2 }, { 21, 10, -2 }, { -3, 10, -2 }, { -176, 10, -2 }, { 508, 10, -2 }, { -246, 10, -2 }, { 4, 10, -2 }, { -14, 10, -2 }, { -2, 10, -2 }, { -8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 631545, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1954, 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, 271, 133, 171, 234, 40, 269, 252, 17, 227, 219, 128, 266, 177, 239, 106, 16, 261, 183, 36, 85, 263, 214, 228, 256, 232, 178, 20, 268, 250, 206, 254, 168, 124, 28, 264, 15, 164, 88, 99, 83, 77, 161, 152, 191, 32, 13, 253, 86, 189, 68, 131, 108, 151, 162, 24, 113, 33, 143, 255, 159, 270, 19, 182, 208, 38, 135, 215, 172, 197, 109, 237, 262, 155, 173, 230, 242, 104, 82, 4, 223, 90, 217, 46, 80, 267, 70, 57, 73, 241, 265, 137, 199, 126, 138, 101, 35, 233, 56, 145, 78, 29, 89, 258, 186, 181, 79, 53, 92, 94, 123, 125, 139, 117, 213, 144, 23, 169, 105, 21, 259, 100, 51, 31, 44, 148, 231, 243, 34, 72, 129, 41, 225, 98, 96, 42, 180, 185, 45, 240, 6, 87, 114, 10, 69, 226, 58, 62, 74, 194, 134, 247, 18, 163, 66, 7, 30, 140, 43, 211, 236, 63, 116, 141, 55, 102, 2, 9, 184, 187, 75, 5, 12, 97, 76, 64, 245, 136, 238, 210, 224, 118, 47, 229, 52, 49, 158, 60, 11, 81, 27, 153, 111, 22, 200, 8, 203, 3, 121, 244, 175, 67, 205, 14, 127, 37, 147, 257, 91, 130, 235, 59, 107, 93, 50, 193, 220, 25, 260, 150, 179, 248, 249, 103, 209, 120, 202, 54, 149, 112, 160, 190, 48, 156, 65, 132, 95, 26, 166, 146, 251, 165, 157, 122, 61, 212, 246, 196, 71, 198, 176, 222, 216, 39, 167, 207, 115, 170, 84, 192, 188, 110, 204, 174, 119, 221, 218, 201, 195, 154, 142 } } } } }, 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 -0.53", "10 -0.14", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "40 0.45", "8 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 1 donor", "1 11 hydrophobe", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 16, 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 3 } } }