PC-Compounds ::= { { id { id cid 58839400 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 7, 27, 11, 17, 8, 11, 16, 19, 7, 8, 9, 20, 11, 21, 10, 22, 23, 24, 12, 13, 14, 25, 15, 26, 16, 28, 16, 29, 18, 30, 31, 32, 33, 34, 35, 36, 37 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 6, bottom 11, below 21, parity clockwise, 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 }, conformers { { x { { 35563, 10, -4 }, { 19809, 10, -4 }, { 10003, 10, -4 }, { 25375, 10, -4 }, { -45635, 10, -4 }, { 17745, 10, -4 }, { 29367, 10, -4 }, { 7223, 10, -4 }, { 22327, 10, -4 }, { -6769, 10, -4 }, { 24649, 10, -4 }, { -14486, 10, -4 }, { -12115, 10, -4 }, { -27545, 10, -4 }, { -25174, 10, -4 }, { -3289, 10, -3 }, { 15265, 10, -4 }, { 10249, 10, -4 }, { -5296, 10, -3 }, { 13454, 10, -4 }, { 37013, 10, -4 }, { 29791, 10, -4 }, { 13847, 10, -4 }, { 2672, 10, -3 }, { -10455, 10, -4 }, { -6527, 10, -4 }, { 43494, 10, -4 }, { -32975, 10, -4 }, { -29311, 10, -4 }, { 7146, 10, -4 }, { 2355, 10, -3 }, { 18205, 10, -4 }, { 2077, 10, -4 }, { 6683, 10, -4 }, { -62876, 10, -4 }, { -48341, 10, -4 }, { -5447, 10, -3 } }, y { { 12168, 10, -4 }, { -17865, 10, -4 }, { 22246, 10, -4 }, { -10653, 10, -4 }, { -4363, 10, -4 }, { 10961, 10, -4 }, { 3629, 10, -4 }, { 14854, 10, -4 }, { 23432, 10, -4 }, { 9778, 10, -4 }, { -89, 10, -2 }, { 7664, 10, -4 }, { 7142, 10, -4 }, { 2911, 10, -4 }, { 2389, 10, -4 }, { 274, 10, -4 }, { -30307, 10, -4 }, { -39059, 10, -4 }, { -6301, 10, -4 }, { 4, 10, -1 }, { 764, 10, -4 }, { 20802, 10, -4 }, { 28165, 10, -4 }, { 30899, 10, -4 }, { 9617, 10, -4 }, { 8971, 10, -4 }, { 7609, 10, -4 }, { 1479, 10, -4 }, { 418, 10, -4 }, { -28435, 10, -4 }, { -35293, 10, -4 }, { -40866, 10, -4 }, { -34118, 10, -4 }, { -48675, 10, -4 }, { -10014, 10, -4 }, { -13962, 10, -4 }, { 3138, 10, -4 } }, z { { -7401, 10, -4 }, { 4044, 10, -4 }, { -10806, 10, -4 }, { -17137, 10, -4 }, { 343, 10, -3 }, { 9054, 10, -4 }, { 2115, 10, -4 }, { -1369, 10, -4 }, { 16712, 10, -4 }, { -1, 10, -2 }, { -5041, 10, -4 }, { -11526, 10, -4 }, { 12511, 10, -4 }, { -10341, 10, -4 }, { 13698, 10, -4 }, { 2271, 10, -4 }, { -1371, 10, -4 }, { 9917, 10, -4 }, { -866, 10, -3 }, { 1632, 10, -3 }, { 9429, 10, -4 }, { 24276, 10, -4 }, { 21778, 10, -4 }, { 10012, 10, -4 }, { -2143, 10, -3 }, { 21637, 10, -4 }, { -10702, 10, -4 }, { -19621, 10, -4 }, { 2355, 10, -3 }, { -8487, 10, -4 }, { -6525, 10, -4 }, { 17221, 10, -4 }, { 15276, 10, -4 }, { 6123, 10, -4 }, { -5871, 10, -4 }, { -1498, 10, -3 }, { -14008, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0381D16800000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 467154, 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 { 35534, 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 { "10064457 181 18124055643135802122", "11578080 2 17628888206571980577", "11796584 16 17917705825897836735", "12403259 327 12823289070347315765", "12596599 1 17701553804701419363", "12616999 72 18041002846973457094", "12670546 56 18060699490453985881", "13533116 47 18342738499544507355", "13583140 156 18131063853696578857", "14251717 144 18410856568398717643", "15375358 24 18040433334436919577", "15635459 17 18259985946733252763", "16945 1 17846493747142144524", "17134984 74 18124290931021376527", "20645477 70 18260261949931911347", "21285901 2 17677038080489787631", "21452121 199 17897154716080711834", "21452121 99 18046361987418297082", "21731516 1 17983299222849573358", "22445834 79 18131635556181114433", "2255824 54 18411987987291108356", "23419403 2 16237236279566410826", "23557571 272 16950554459133066972", "23559900 14 16515681139306054704", "23728640 28 16102754792860954146", "238 59 18333740117013996155", "257057 1 17686332067163754410", "2871803 45 18411141311739980806", "3052486 1 17971753539014738450", "3060560 45 18187929529473945156", "3323516 105 18261109647833026595", "33824 294 18411132558586179323", "4175511 335 18261678073658715030", "4340502 62 18128528465560214139", "474 4 17629753737040002680", "5262128 65 16372442188988484286" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36166, 10, -2 }, { 717, 10, -2 }, { 313, 10, -2 }, { 144, 10, -2 }, { 906, 10, -2 }, { 352, 10, -2 }, { 6, 10, -2 }, { 82, 10, -2 }, { -115, 10, -2 }, { -344, 10, -2 }, { 94, 10, -2 }, { -15, 10, -2 }, { -27, 10, -2 }, { 19, 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 { 738879, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2096, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 48, 152, 224, 56, 203, 130, 80, 200, 199, 43, 74, 16, 127, 187, 143, 2, 97, 142, 141, 102, 213, 170, 51, 151, 91, 122, 183, 134, 65, 117, 205, 209, 146, 103, 29, 222, 220, 197, 233, 109, 64, 148, 69, 11, 63, 144, 57, 53, 227, 23, 84, 155, 135, 174, 171, 66, 41, 223, 179, 206, 5, 90, 35, 1, 232, 49, 188, 30, 150, 189, 138, 14, 93, 161, 67, 86, 6, 201, 132, 78, 169, 229, 52, 82, 129, 149, 37, 163, 107, 96, 33, 123, 20, 61, 181, 47, 185, 8, 207, 28, 131, 173, 94, 12, 126, 101, 218, 158, 216, 128, 54, 89, 116, 204, 18, 225, 184, 46, 72, 40, 26, 27, 13, 55, 176, 124, 100, 68, 113, 31, 147, 156, 115, 110, 192, 221, 202, 7, 178, 99, 85, 153, 44, 9, 59, 79, 106, 208, 17, 145, 125, 137, 3, 118, 139, 36, 162, 219, 160, 140, 182, 62, 104, 215, 71, 136, 92, 19, 210, 191, 25, 226, 38, 50, 133, 95, 108, 111, 190, 214, 70, 83, 119, 42, 175, 45, 121, 32, 211, 168, 15, 114, 105, 120, 81, 22, 217, 10, 112, 194, 164, 21, 180, 77, 165, 230, 58, 177, 166, 88, 34, 39, 195, 75, 196, 24, 186, 228, 98, 193, 73, 212, 172, 198, 231, 154, 167, 87, 157, 60, 76, 159 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.68", "10 0.09", "11 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.08", "17 0.28", "19 0.28", "2 -0.43", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.57", "4 -0.57", "5 -0.36", "6 0.06", "7 0.34", "8 0.42" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 hydrophobe", "6 10 12 13 14 15 16 rings" } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }