PC-Compounds ::= { { id { id cid 62798996 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 17, 18, 13, 20, 15, 21, 6, 10, 25, 9, 18, 7, 8, 22, 9, 23, 24, 11, 12, 17, 16, 26, 27, 13, 28, 14, 29, 15, 15, 30, 31, 32, 33, 34, 19, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 22, 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 }, conformers { { x { { -4265, 10, -3 }, { 26745, 10, -4 }, { 32532, 10, -4 }, { -975, 10, -4 }, { -22298, 10, -4 }, { -6758, 10, -4 }, { -18631, 10, -4 }, { 3624, 10, -4 }, { -26309, 10, -4 }, { 5363, 10, -4 }, { 10431, 10, -4 }, { 6535, 10, -4 }, { 2015, 10, -3 }, { 16251, 10, -4 }, { 23059, 10, -4 }, { 11192, 10, -4 }, { -37162, 10, -4 }, { -30193, 10, -4 }, { -2898, 10, -3 }, { 2317, 10, -3 }, { 34904, 10, -4 }, { -1136, 10, -3 }, { -25643, 10, -4 }, { -15183, 10, -4 }, { -8353, 10, -4 }, { -1845, 10, -4 }, { 13518, 10, -4 }, { 7853, 10, -4 }, { 1319, 10, -4 }, { 17984, 10, -4 }, { 18732, 10, -4 }, { 3402, 10, -4 }, { 15993, 10, -4 }, { -41988, 10, -4 }, { -2719, 10, -3 }, { -38046, 10, -4 }, { -20581, 10, -4 }, { 29368, 10, -4 }, { 25483, 10, -4 }, { 12739, 10, -4 }, { 38758, 10, -4 }, { 26037, 10, -4 }, { 4272, 10, -3 } }, y { { 13435, 10, -4 }, { 1125, 10, -3 }, { 22079, 10, -4 }, { -30914, 10, -4 }, { 10256, 10, -4 }, { -18119, 10, -4 }, { -14312, 10, -4 }, { -7491, 10, -4 }, { -2263, 10, -4 }, { -37829, 10, -4 }, { -2983, 10, -4 }, { -2064, 10, -4 }, { 695, 10, -3 }, { 7872, 10, -4 }, { 12378, 10, -4 }, { -51127, 10, -4 }, { -2557, 10, -4 }, { 1929, 10, -3 }, { 33865, 10, -4 }, { 5184, 10, -4 }, { 27098, 10, -4 }, { -19827, 10, -4 }, { -22743, 10, -4 }, { -12355, 10, -4 }, { -36843, 10, -4 }, { -39788, 10, -4 }, { -31852, 10, -4 }, { -7572, 10, -4 }, { -5472, 10, -4 }, { 11624, 10, -4 }, { -49707, 10, -4 }, { -57757, 10, -4 }, { -56188, 10, -4 }, { -11099, 10, -4 }, { 39154, 10, -4 }, { 37899, 10, -4 }, { 36031, 10, -4 }, { 9817, 10, -4 }, { -5522, 10, -4 }, { 7233, 10, -4 }, { 19304, 10, -4 }, { 32066, 10, -4 }, { 34723, 10, -4 } }, z { { -8457, 10, -4 }, { 18487, 10, -4 }, { -6449, 10, -4 }, { 3211, 10, -4 }, { 7162, 10, -4 }, { -1449, 10, -4 }, { 7862, 10, -4 }, { -2737, 10, -4 }, { 2924, 10, -4 }, { -7828, 10, -4 }, { 8574, 10, -4 }, { -15252, 10, -4 }, { 7368, 10, -4 }, { -16457, 10, -4 }, { -5147, 10, -4 }, { -3356, 10, -4 }, { -5579, 10, -4 }, { 1791, 10, -4 }, { 4031, 10, -4 }, { 30891, 10, -4 }, { -19589, 10, -4 }, { -11297, 10, -4 }, { 8551, 10, -4 }, { 18095, 10, -4 }, { 7009, 10, -4 }, { -1586, 10, -3 }, { -12054, 10, -4 }, { 18054, 10, -4 }, { -24158, 10, -4 }, { -26484, 10, -4 }, { 446, 10, -3 }, { 558, 10, -4 }, { -11794, 10, -4 }, { -10113, 10, -4 }, { -5386, 10, -4 }, { 8655, 10, -4 }, { 10714, 10, -4 }, { 3864, 10, -3 }, { 30967, 10, -4 }, { 33535, 10, -4 }, { -26251, 10, -4 }, { -23673, 10, -4 }, { -18764, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03BE3C9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 516171, 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 { 35526, 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 { "10165383 225 17839783474721605515", "10498660 4 18411142467582555773", "10764073 3 17188941568421948466", "11582403 64 16412057721886434330", "11640471 11 17677612136490605796", "11725454 13 16843289502251684186", "12160290 23 17770498951883175003", "12788726 201 17684643620835445434", "13009979 54 17539943480300387770", "13132413 78 17620201931404513318", "13134695 92 17410759277323394587", "13294875 104 18058163934381678370", "13583140 156 17557703857448503640", "13681431 1 17767417785378983527", "13965767 371 17822015246621815693", "14713325 29 16958788757527126062", "14955137 171 17120311135327892899", "17980427 23 16624869056678387891", "192875 21 18263622066162298765", "20510252 161 18194699269905572109", "20671657 1 18049455742529318229", "20715895 44 17462820127230307941", "21330990 113 17978217271874910626", "21427221 339 17895462670559421616", "21524375 3 18130788966576948359", "22149856 69 18412830158708420161", "23419403 2 17260718786857564762", "23557571 272 17410493607847445456", "23558518 356 18194122903033721323", "23559900 14 18339073775185013271", "23598288 3 17827632865933453674", "23598294 1 17904203972472695043", "621550 5 16475476650902290498", "7364860 26 18055344748119317219", "81228 2 17480863451516339587", "9981440 41 18409449210821491681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41432, 10, -2 }, { 623, 10, -2 }, { 488, 10, -2 }, { 19, 10, -1 }, { 617, 10, -2 }, { 57, 10, -1 }, { 103, 10, -2 }, { -512, 10, -2 }, { -63, 10, -2 }, { -375, 10, -2 }, { -146, 10, -2 }, { -214, 10, -2 }, { -122, 10, -2 }, { -53, 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 { 844687, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2453, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 108, 63, 60, 81, 116, 122, 146, 67, 136, 139, 175, 97, 125, 19, 74, 185, 119, 173, 160, 101, 104, 27, 57, 56, 154, 76, 164, 14, 178, 65, 49, 8, 158, 47, 149, 161, 159, 68, 112, 166, 128, 187, 138, 70, 4, 148, 79, 54, 46, 52, 85, 51, 153, 123, 103, 105, 36, 29, 169, 53, 109, 41, 10, 64, 155, 75, 83, 133, 37, 86, 13, 73, 44, 59, 184, 21, 43, 71, 165, 6, 3, 61, 34, 92, 140, 167, 80, 11, 82, 91, 38, 9, 16, 156, 87, 179, 132, 39, 127, 94, 162, 182, 137, 32, 168, 17, 176, 183, 144, 147, 2, 130, 190, 142, 77, 113, 98, 157, 93, 48, 129, 124, 26, 15, 66, 20, 50, 89, 40, 163, 121, 174, 188, 118, 95, 45, 7, 114, 171, 145, 106, 96, 100, 84, 141, 62, 143, 99, 172, 28, 170, 42, 35, 18, 31, 23, 24, 58, 107, 12, 152, 135, 5, 151, 55, 177, 110, 88, 22, 131, 150, 33, 117, 115, 189, 69, 30, 78, 134, 102, 180, 90, 126, 25, 72, 120, 181, 186, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.08", "10 0.27", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "17 -0.11", "18 0.2", "19 0.18", "2 -0.36", "20 0.28", "21 0.28", "25 0.36", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "34 0.15", "4 -0.9", "5 -0.57", "6 0.41", "7 0.18", "8 -0.14", "9 0.05" } }, { 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 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 9 17 18 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 21, 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 1 } } }