PC-Compounds ::= { { id { id cid 70178773 }, 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 }, element { cl, f, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 24, 24, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 29, 25, 14, 16, 23, 30, 11, 13, 15, 19, 23, 22, 24, 48, 22, 23, 10, 11, 14, 31, 12, 32, 33, 34, 35, 13, 36, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 19, 45, 21, 46, 20, 21, 22, 47, 25, 26, 27, 28, 49, 29, 50, 29, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 31, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -78958, 10, -4 }, { -45973, 10, -4 }, { 34758, 10, -4 }, { -25229, 10, -4 }, { 77251, 10, -4 }, { -5545, 10, -4 }, { -28148, 10, -4 }, { -26803, 10, -4 }, { 55639, 10, -4 }, { 54926, 10, -4 }, { 63797, 10, -4 }, { 6891, 10, -3 }, { 76585, 10, -4 }, { 41614, 10, -4 }, { 85061, 10, -4 }, { 21119, 10, -4 }, { 14483, 10, -4 }, { 1393, 10, -3 }, { 665, 10, -4 }, { -6485, 10, -4 }, { 115, 10, -4 }, { -20268, 10, -4 }, { -1894, 10, -3 }, { -40212, 10, -4 }, { -48971, 10, -4 }, { -43435, 10, -4 }, { -60953, 10, -4 }, { -55418, 10, -4 }, { -64178, 10, -4 }, { -39339, 10, -4 }, { 6068, 10, -3 }, { 48876, 10, -4 }, { 50098, 10, -4 }, { 64651, 10, -4 }, { 58483, 10, -4 }, { 74433, 10, -4 }, { 68191, 10, -4 }, { 86721, 10, -4 }, { 7184, 10, -3 }, { 3657, 10, -3 }, { 42249, 10, -4 }, { 85996, 10, -4 }, { 8056, 10, -3 }, { 95247, 10, -4 }, { 20294, 10, -4 }, { 18647, 10, -4 }, { -5208, 10, -4 }, { -25709, 10, -4 }, { -36722, 10, -4 }, { -67679, 10, -4 }, { -57788, 10, -4 }, { -42842, 10, -4 }, { -42152, 10, -4 }, { -44215, 10, -4 } }, y { { -23952, 10, -4 }, { -21424, 10, -4 }, { 5261, 10, -4 }, { 39594, 10, -4 }, { -1315, 10, -3 }, { 28553, 10, -4 }, { -5583, 10, -4 }, { 17211, 10, -4 }, { -3469, 10, -4 }, { 4956, 10, -4 }, { -16282, 10, -4 }, { 7418, 10, -4 }, { -5686, 10, -4 }, { -684, 10, -3 }, { -25402, 10, -4 }, { 5181, 10, -4 }, { 16887, 10, -4 }, { -6526, 10, -4 }, { 172, 10, -2 }, { 5314, 10, -4 }, { -6497, 10, -4 }, { 6019, 10, -4 }, { 27943, 10, -4 }, { -9954, 10, -4 }, { -17896, 10, -4 }, { -6345, 10, -4 }, { -22225, 10, -4 }, { -10672, 10, -4 }, { -18613, 10, -4 }, { 38982, 10, -4 }, { 2569, 10, -4 }, { -192, 10, -4 }, { 14603, 10, -4 }, { -21688, 10, -4 }, { -22869, 10, -4 }, { 14046, 10, -4 }, { 12593, 10, -4 }, { -327, 10, -3 }, { -11712, 10, -4 }, { -12869, 10, -4 }, { -12662, 10, -4 }, { -30728, 10, -4 }, { -32199, 10, -4 }, { -23047, 10, -4 }, { 25949, 10, -4 }, { -15762, 10, -4 }, { -15807, 10, -4 }, { -10587, 10, -4 }, { -281, 10, -4 }, { -28407, 10, -4 }, { -7804, 10, -4 }, { 48914, 10, -4 }, { 31932, 10, -4 }, { 36388, 10, -4 } }, z { { 17437, 10, -4 }, { -20907, 10, -4 }, { -11335, 10, -4 }, { 4602, 10, -4 }, { 3772, 10, -4 }, { -561, 10, -4 }, { -6618, 10, -4 }, { -942, 10, -4 }, { -3687, 10, -4 }, { 9096, 10, -4 }, { -1269, 10, -4 }, { 14657, 10, -4 }, { 16408, 10, -4 }, { -8714, 10, -4 }, { 5478, 10, -4 }, { -9723, 10, -4 }, { -5932, 10, -4 }, { -11871, 10, -4 }, { -421, 10, -3 }, { -6408, 10, -4 }, { -10221, 10, -4 }, { -4589, 10, -4 }, { 874, 10, -4 }, { -923, 10, -4 }, { -8326, 10, -4 }, { 1216, 10, -3 }, { -2646, 10, -4 }, { 17839, 10, -4 }, { 10435, 10, -4 }, { 6122, 10, -4 }, { -11368, 10, -4 }, { 1667, 10, -3 }, { 7158, 10, -4 }, { -10781, 10, -4 }, { 5736, 10, -4 }, { 7875, 10, -4 }, { 24291, 10, -4 }, { 19832, 10, -4 }, { 24265, 10, -4 }, { -1043, 10, -4 }, { -17983, 10, -4 }, { -4052, 10, -4 }, { 12804, 10, -4 }, { 8758, 10, -4 }, { -4296, 10, -4 }, { -15079, 10, -4 }, { -11958, 10, -4 }, { -15123, 10, -4 }, { 18182, 10, -4 }, { -8535, 10, -4 }, { 28053, 10, -4 }, { 9089, 10, -4 }, { 14019, 10, -4 }, { -3336, 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 "042ED7D500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 971242, 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 { 45844, 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 { "10 15 14117524246273909199", "10319926 262 18271241613508242628", "12166972 35 17531250599083070196", "12218070 45 17059485387084913167", "12760667 363 18333732442286979659", "13383668 90 14707201115495793539", "13540713 4 17843698663644866532", "13540713 5 18188794801991690540", "13627175 4 17096086871518038154", "13668630 136 17240479217579974798", "13782708 43 17530960328050331518", "14844126 61 18412546475306311161", "15131766 46 13182727170216325386", "15183329 4 13479122497871805982", "15188451 53 18114179740054555862", "15347590 135 18130788958467380522", "15510800 12 17822302287844461042", "16994733 274 12607397793971891254", "2026 5 17240475918576100907", "21639891 77 18271803484481504633", "21792934 111 18413669128207497313", "21792961 116 18187358823521919407", "23389318 12 16950290607726002542", "23576562 1 10447629302101193115", "255183 313 17489586787633941407", "2747138 104 18410017662728694034", "3383291 50 18114181964500476402", "3504750 166 18342172245901509567", "392239 28 17846217778107551920", "397830 11 17989204837694979376", "406291 66 18113052736410398530", "4144715 1 17841156546450652712", "44426701 291 16589736641020063745", "4461854 278 18272656775020837414", "44880568 143 15574708106277569934", "5080951 261 18335973178375973109", "5104073 3 18129103316905072338", "563151 97 8141271743358444831", "6126387 218 18201997738534953927", "9689198 14 14189579680433540218", "9896288 288 18267308638291907721", "9953998 17 17275105050467560951", "9980921 221 11891333106329535934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58032, 10, -2 }, { 2363, 10, -2 }, { 365, 10, -2 }, { 151, 10, -2 }, { 2743, 10, -2 }, { 355, 10, -2 }, { 21, 10, -2 }, { -2315, 10, -2 }, { 1211, 10, -2 }, { -53, 10, -1 }, { 76, 10, -2 }, { -61, 10, -2 }, { -64, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1242013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3232, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 68, 37, 84, 41, 23, 48, 96, 14, 93, 35, 76, 44, 45, 82, 22, 54, 61, 100, 25, 50, 6, 73, 55, 12, 26, 49, 97, 99, 21, 63, 7, 67, 75, 8, 87, 31, 60, 33, 15, 94, 34, 20, 89, 5, 85, 27, 88, 95, 57, 30, 19, 98, 78, 66, 80, 42, 51, 18, 16, 59, 74, 79, 47, 40, 69, 9, 62, 2, 11, 71, 64, 3, 29, 28, 39, 72, 86, 10, 58, 56, 24, 38, 77, 53, 91, 81, 46, 83, 90, 43, 4, 65, 36, 13, 52, 17, 32, 70, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.18", "11 0.27", "13 0.27", "14 0.28", "15 0.27", "16 0.08", "17 -0.15", "18 -0.15", "19 0.31", "2 -0.19", "21 -0.15", "22 0.41", "23 0.7", "24 0.1", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.36", "30 0.28", "4 -0.36", "45 0.15", "46 0.15", "47 0.15", "48 0.4", "49 0.15", "5 -0.81", "50 0.15", "51 0.15", "6 -0.62", "7 -0.6", "8 -0.62" } }, { 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 { 72, 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 { "9", "1 3 acceptor", "1 5 cation", "1 7 donor", "3 6 8 23 cation", "3 7 8 22 cation", "6 16 17 18 19 20 21 rings", "6 24 25 26 27 28 29 rings", "6 5 9 10 11 12 13 rings", "6 6 8 19 20 22 23 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }