PC-Compounds ::= { { id { id cid 6438440 }, 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, 54, 55, 56, 57, 58 }, element { o, o, o, o, n, n, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 33 }, aid2 { 5, 29, 20, 31, 19, 22, 11, 15, 11, 18, 19, 11, 22, 35, 30, 33, 56, 32, 33, 11, 12, 13, 14, 16, 17, 21, 15, 23, 20, 34, 24, 36, 37, 38, 39, 40, 41, 22, 26, 20, 28, 42, 25, 43, 27, 44, 27, 45, 30, 46, 47, 48, 49, 50, 51, 52, 32, 53, 54, 55, 57, 58 }, order { 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, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 13, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 6, bottom 7, below 10, parity any, type tetrahedral }, planar { left 18, ltop 6, lbottom 22, right 26, rtop 46, rbottom 30, parity opposite, type planar } }, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 3913, 10, -4 }, { 14712, 10, -4 }, { -10368, 10, -4 }, { -26058, 10, -4 }, { 11223, 10, -4 }, { -5736, 10, -4 }, { -3335, 10, -4 }, { -49007, 10, -4 }, { -61816, 10, -4 }, { 15823, 10, -4 }, { 4365, 10, -4 }, { 12971, 10, -4 }, { 27323, 10, -4 }, { 18811, 10, -4 }, { 24158, 10, -4 }, { 25506, 10, -4 }, { 1309, 10, -4 }, { -18329, 10, -4 }, { -2741, 10, -4 }, { 10872, 10, -4 }, { 9259, 10, -4 }, { -16997, 10, -4 }, { 39563, 10, -4 }, { 33163, 10, -4 }, { 48666, 10, -4 }, { -30298, 10, -4 }, { 45498, 10, -4 }, { -2117, 10, -4 }, { 11575, 10, -4 }, { -42816, 10, -4 }, { 22059, 10, -4 }, { -50614, 10, -4 }, { -60538, 10, -4 }, { 28433, 10, -4 }, { 64, 10, -3 }, { 3192, 10, -3 }, { 31556, 10, -4 }, { 22394, 10, -4 }, { -816, 10, -3 }, { 3546, 10, -4 }, { -625, 10, -4 }, { 16767, 10, -4 }, { 43079, 10, -4 }, { 31317, 10, -4 }, { 58391, 10, -4 }, { -31128, 10, -4 }, { 52735, 10, -4 }, { -337, 10, -3 }, { -10405, 10, -4 }, { 4596, 10, -4 }, { 19475, 10, -4 }, { 15188, 10, -4 }, { 31411, 10, -4 }, { 24602, 10, -4 }, { 16126, 10, -4 }, { -4587, 10, -3 }, { -48975, 10, -4 }, { -67509, 10, -4 } }, y { { -2605, 10, -4 }, { 37413, 10, -4 }, { 318, 10, -2 }, { -19495, 10, -4 }, { -751, 10, -4 }, { 9027, 10, -4 }, { -1384, 10, -3 }, { -927, 10, -4 }, { -8179, 10, -4 }, { -445, 10, -4 }, { -1546, 10, -4 }, { -7872, 10, -4 }, { -6351, 10, -4 }, { 14177, 10, -4 }, { -5886, 10, -4 }, { -7193, 10, -4 }, { -872, 10, -4 }, { 3435, 10, -4 }, { 22218, 10, -4 }, { 24429, 10, -4 }, { -22554, 10, -4 }, { -11414, 10, -4 }, { -11198, 10, -4 }, { -10249, 10, -4 }, { -15675, 10, -4 }, { 934, 10, -3 }, { -15191, 10, -4 }, { -28558, 10, -4 }, { 3133, 10, -4 }, { 2384, 10, -4 }, { 42825, 10, -4 }, { -2035, 10, -4 }, { -7345, 10, -4 }, { 16697, 10, -4 }, { -23063, 10, -4 }, { 1553, 10, -4 }, { -16318, 10, -4 }, { -6856, 10, -4 }, { -103, 10, -3 }, { 957, 10, -3 }, { -5542, 10, -4 }, { -28911, 10, -4 }, { -11176, 10, -4 }, { -10454, 10, -4 }, { -19404, 10, -4 }, { 20134, 10, -4 }, { -18732, 10, -4 }, { -39186, 10, -4 }, { -23516, 10, -4 }, { 9122, 10, -4 }, { 10081, 10, -4 }, { -4688, 10, -4 }, { 37344, 10, -4 }, { 53182, 10, -4 }, { 42889, 10, -4 }, { 898, 10, -4 }, { -1239, 10, -4 }, { -11135, 10, -4 } }, z { { -26943, 10, -4 }, { 10446, 10, -4 }, { 898, 10, -4 }, { -3906, 10, -4 }, { -15375, 10, -4 }, { -961, 10, -4 }, { -2005, 10, -4 }, { 8289, 10, -4 }, { -8339, 10, -4 }, { 8312, 10, -4 }, { -2315, 10, -4 }, { 21381, 10, -4 }, { 327, 10, -4 }, { 11128, 10, -4 }, { -13343, 10, -4 }, { 30339, 10, -4 }, { 28648, 10, -4 }, { -2321, 10, -4 }, { 1949, 10, -4 }, { 773, 10, -3 }, { 19618, 10, -4 }, { -2944, 10, -4 }, { 4662, 10, -4 }, { -22905, 10, -4 }, { -4932, 10, -4 }, { -248, 10, -3 }, { -18602, 10, -4 }, { 23331, 10, -4 }, { -37465, 10, -4 }, { -324, 10, -3 }, { -354, 10, -4 }, { -13348, 10, -4 }, { 4718, 10, -4 }, { 15544, 10, -4 }, { -3499, 10, -4 }, { 29175, 10, -4 }, { 29915, 10, -4 }, { 40885, 10, -4 }, { 23225, 10, -4 }, { 3109, 10, -3 }, { 38407, 10, -4 }, { 14937, 10, -4 }, { 14828, 10, -4 }, { -33525, 10, -4 }, { -1826, 10, -4 }, { -1788, 10, -4 }, { -25897, 10, -4 }, { 21487, 10, -4 }, { 28123, 10, -4 }, { -43435, 10, -4 }, { -34369, 10, -4 }, { -44189, 10, -4 }, { -1954, 10, -4 }, { 2092, 10, -4 }, { -9566, 10, -4 }, { 17739, 10, -4 }, { -23998, 10, -4 }, { 12054, 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 "00623E2800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 152549, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66424, 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 { "10076449 9 17274827918372368582", "10366900 7 17967811631357925043", "10906281 52 18265898154148009536", "11421498 54 17823144419282655281", "11578080 2 17609811894762618576", "12035758 1 16701438092986299322", "12236239 1 17821731589479412718", "12597179 24 18046911760185474016", "12617007 42 18272933825657882360", "12741549 16 17131264654345932994", "12788726 201 18264220114746393738", "13009979 54 17609761020869872898", "13149001 5 18189352306131152104", "133893 2 17699320898812716760", "13583140 156 17970882563107849287", "13911987 19 15358850836962207374", "15219462 58 17617895238188493394", "15324884 4 17414689013807789208", "15664445 248 18412823560567735720", "16945 1 17841159849027022960", "17492 54 16226345737063164206", "1813 80 18060147496191847340", "19319366 153 17967245382295595098", "20691752 17 17751340984271314975", "21033648 29 16915642715005104433", "22393880 68 18261383473800024455", "23419403 2 17260240885931331292", "23559900 14 17988637519654303735", "3052486 1 18267303123464559985", "3380486 77 17916889953372517318", "3411729 13 18267014149406762033", "376196 1 17762040439111601193", "404807 78 16589447473952572019", "469060 322 17558297357140122566", "484985 159 15619506380427448758", "57527293 21 17701509932259331034", "6086070 43 18266440046161478541", "6669772 16 18263644142130442488", "9999458 23 18261662761994582105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63074, 10, -2 }, { 903, 10, -2 }, { 318, 10, -2 }, { 287, 10, -2 }, { 1403, 10, -2 }, { 299, 10, -2 }, { 9, 10, -1 }, { -368, 10, -2 }, { 392, 10, -2 }, { -18, 10, -1 }, { -224, 10, -2 }, { -262, 10, -2 }, { -35, 10, -2 }, { 39, 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 { 1411887, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3351, 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 "2010.05.05" }, value ivec { 1, 5, 4, 7, 2, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.26", "10 0.28", "11 0.97", "12 0.14", "13 -0.14", "14 -0.29", "15 0.1", "18 0.12", "19 0.62", "2 -0.36", "20 0.09", "21 -0.29", "22 0.62", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.11", "27 -0.15", "28 -0.3", "29 0.28", "3 -0.57", "30 -0.2", "31 0.28", "32 0.08", "33 0.04", "34 0.15", "35 0.37", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.49", "56 0.27", "57 0.15", "58 0.15", "6 -0.47", "7 -0.73", "8 0.03", "9 -0.57" } }, { 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 { 54, 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 { "13", "1 2 acceptor", "1 28 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "1 8 donor", "3 12 16 17 hydrophobe", "3 8 9 33 cation", "5 5 10 11 13 15 rings", "5 6 7 11 18 22 rings", "5 8 9 30 32 33 rings", "6 13 15 23 24 25 27 rings", "6 6 10 11 14 19 20 rings" } } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }