PC-Compounds ::= { { id { id cid 60060307 }, 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 }, element { o, o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 5, 6, 11, 45, 24, 56, 24, 6, 7, 25, 8, 26, 9, 27, 28, 10, 29, 12, 30, 11, 31, 15, 32, 13, 33, 14, 34, 35, 16, 36, 37, 18, 38, 39, 17, 40, 41, 21, 42, 43, 19, 44, 20, 46, 22, 47, 48, 49, 50, 51, 23, 52, 53, 24, 54, 55 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 1, top 8, bottom 5, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 15, below 32, parity any, type tetrahedral }, planar { left 8, ltop 6, lbottom 29, right 10, rtop 31, rbottom 11, parity opposite, type planar }, planar { left 9, ltop 7, lbottom 30, right 12, rtop 13, rbottom 33, parity same, type planar }, planar { left 18, ltop 15, lbottom 44, right 19, rtop 20, rbottom 46, parity same, 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 }, conformers { { x { { -35163, 10, -4 }, { 1708, 10, -3 }, { 4138, 10, -4 }, { 4289, 10, -4 }, { -36364, 10, -4 }, { -27771, 10, -4 }, { -30218, 10, -4 }, { -13161, 10, -4 }, { -38513, 10, -4 }, { -3771, 10, -4 }, { 11076, 10, -4 }, { -33376, 10, -4 }, { -18658, 10, -4 }, { -13395, 10, -4 }, { 16983, 10, -4 }, { 1666, 10, -4 }, { 6426, 10, -4 }, { 3185, 10, -3 }, { 37585, 10, -4 }, { 29853, 10, -4 }, { 2129, 10, -3 }, { 32533, 10, -4 }, { 25314, 10, -4 }, { 10306, 10, -4 }, { -45698, 10, -4 }, { -3155, 10, -3 }, { -28699, 10, -4 }, { -20314, 10, -4 }, { -9744, 10, -4 }, { -49318, 10, -4 }, { -7076, 10, -4 }, { 13372, 10, -4 }, { -40154, 10, -4 }, { -16899, 10, -4 }, { -12847, 10, -4 }, { -18768, 10, -4 }, { -15573, 10, -4 }, { 15389, 10, -4 }, { 11813, 10, -4 }, { 3916, 10, -4 }, { 7075, 10, -4 }, { 4424, 10, -4 }, { 852, 10, -4 }, { 38224, 10, -4 }, { 15316, 10, -4 }, { 48429, 10, -4 }, { 19098, 10, -4 }, { 32795, 10, -4 }, { 23567, 10, -4 }, { 27189, 10, -4 }, { 24484, 10, -4 }, { 29717, 10, -4 }, { 43315, 10, -4 }, { 28052, 10, -4 }, { 28401, 10, -4 }, { -5618, 10, -4 } }, y { { 18394, 10, -4 }, { 38146, 10, -4 }, { -24318, 10, -4 }, { -1878, 10, -4 }, { 13815, 10, -4 }, { 25591, 10, -4 }, { 541, 10, -4 }, { 24364, 10, -4 }, { -112, 10, -2 }, { 2673, 10, -3 }, { 2533, 10, -3 }, { -22585, 10, -4 }, { -25117, 10, -4 }, { -21521, 10, -4 }, { 15565, 10, -4 }, { -23886, 10, -4 }, { -20444, 10, -4 }, { 14117, 10, -4 }, { 5095, 10, -4 }, { -4691, 10, -4 }, { -23164, 10, -4 }, { -3179, 10, -4 }, { -13361, 10, -4 }, { -12345, 10, -4 }, { 1548, 10, -3 }, { 35407, 10, -4 }, { -534, 10, -4 }, { 63, 10, -4 }, { 21341, 10, -4 }, { -10348, 10, -4 }, { 29937, 10, -4 }, { 22112, 10, -4 }, { -30475, 10, -4 }, { -35791, 10, -4 }, { -19918, 10, -4 }, { -27433, 10, -4 }, { -10979, 10, -4 }, { 1942, 10, -3 }, { 593, 10, -3 }, { -34399, 10, -4 }, { -17871, 10, -4 }, { -9879, 10, -4 }, { -26353, 10, -4 }, { 20902, 10, -4 }, { 41003, 10, -4 }, { 4753, 10, -4 }, { -4043, 10, -4 }, { -14789, 10, -4 }, { -3373, 10, -3 }, { -17186, 10, -4 }, { -20613, 10, -4 }, { 6959, 10, -4 }, { -4098, 10, -4 }, { -11904, 10, -4 }, { -23453, 10, -4 }, { -23524, 10, -4 } }, z { { 7603, 10, -4 }, { 5484, 10, -4 }, { -2874, 10, -3 }, { -25138, 10, -4 }, { -5926, 10, -4 }, { -2349, 10, -4 }, { -8275, 10, -4 }, { -3786, 10, -4 }, { -3681, 10, -4 }, { 5512, 10, -4 }, { 3559, 10, -4 }, { 1203, 10, -4 }, { 2731, 10, -4 }, { 16662, 10, -4 }, { 1381, 10, -3 }, { 18169, 10, -4 }, { 32287, 10, -4 }, { 12074, 10, -4 }, { 3977, 10, -4 }, { -4373, 10, -4 }, { 33971, 10, -4 }, { -19398, 10, -4 }, { -28214, 10, -4 }, { -27161, 10, -4 }, { -11117, 10, -4 }, { -5004, 10, -4 }, { -19089, 10, -4 }, { -3678, 10, -4 }, { -13669, 10, -4 }, { -4531, 10, -4 }, { 15378, 10, -4 }, { -666, 10, -3 }, { 4349, 10, -4 }, { 873, 10, -4 }, { -4957, 10, -4 }, { 24189, 10, -4 }, { 18804, 10, -4 }, { 23979, 10, -4 }, { 1358, 10, -3 }, { 15999, 10, -4 }, { 10814, 10, -4 }, { 34417, 10, -4 }, { 39648, 10, -4 }, { 17683, 10, -4 }, { 14613, 10, -4 }, { 3362, 10, -4 }, { -2726, 10, -4 }, { -1245, 10, -4 }, { 32242, 10, -4 }, { 26954, 10, -4 }, { 44123, 10, -4 }, { -22533, 10, -4 }, { -21241, 10, -4 }, { -38716, 10, -4 }, { -25255, 10, -4 }, { -28102, 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 "0394729300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 15606, 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 { 4573, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10816530 23 17344325990310117545", "11828532 37 17826515767127081859", "12156800 1 16900738619916181082", "13402501 40 18202570548725764221", "13615921 28 17975376219274382842", "14251757 17 18059025977293973947", "18336668 15 17389363940893941586", "20397935 3 17753062870687684580", "20600515 1 18187373133788739484", "20905425 154 18339347630815829681", "3493558 16 14469965848596001817", "35225 105 17971443390551166222", "539174 4 17532363158779643407", "57091435 65 17974000652923645771", "58250162 1 16324851765041515119" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 649, 10, -2 }, { 437, 10, -2 }, { 337, 10, -2 }, { 243, 10, -2 }, { 84, 10, -2 }, { 155, 10, -2 }, { 91, 10, -2 }, { 77, 10, -2 }, { 115, 10, -2 }, { -292, 10, -2 }, { -34, 10, -1 }, { -309, 10, -2 }, { 7, 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 { 903131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2858, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 35, 61, 72, 80, 16, 140, 13, 142, 74, 162, 90, 114, 167, 78, 22, 170, 108, 34, 129, 131, 75, 8, 38, 105, 6, 168, 65, 120, 30, 145, 62, 24, 36, 134, 141, 155, 133, 118, 107, 21, 147, 94, 11, 106, 88, 49, 2, 121, 116, 95, 9, 119, 40, 96, 154, 115, 166, 39, 126, 60, 76, 161, 5, 102, 19, 82, 103, 97, 68, 139, 156, 14, 98, 158, 15, 136, 153, 165, 159, 92, 124, 73, 151, 138, 52, 148, 85, 93, 50, 48, 44, 84, 146, 20, 89, 112, 150, 55, 123, 122, 144, 71, 152, 3, 164, 67, 66, 109, 57, 29, 160, 79, 99, 132, 135, 137, 87, 91, 10, 54, 101, 104, 51, 43, 127, 23, 110, 28, 4, 117, 149, 32, 53, 45, 64, 143, 42, 58, 25, 56, 63, 37, 31, 113, 100, 26, 163, 59, 33, 83, 157, 130, 125, 18, 27, 12, 41, 169, 86, 81, 69, 77, 7, 128, 47, 46, 17, 111, 70 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.3", "10 -0.29", "11 0.42", "12 -0.29", "13 0.14", "15 0.14", "18 -0.29", "19 -0.29", "2 -0.68", "20 0.14", "23 0.06", "24 0.66", "25 0.1", "26 0.1", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "33 0.15", "4 -0.57", "44 0.15", "45 0.4", "46 0.15", "5 -0.05", "56 0.5", "6 0.09", "7 0.23", "8 -0.19", "9 -0.29" } }, { 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 { 146, 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 1 acceptor", "1 2 acceptor", "1 2 donor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 24 anion", "4 19 20 22 23 hydrophobe", "5 12 13 14 16 17 hydrophobe" } } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }