PC-Compounds ::= { { id { id cid 15415 }, 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 }, element { s, p, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 10, 10, 10, 11, 11, 11, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 2, 10, 5, 6, 8, 12, 14, 13, 15, 18, 19, 12, 13, 11, 12, 20, 13, 21, 22, 16, 23, 24, 17, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 12, below 20, 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 }, conformers { { x { { -2688, 10, -4 }, { -22571, 10, -4 }, { -11156, 10, -4 }, { 40634, 10, -4 }, { -27681, 10, -4 }, { -23158, 10, -4 }, { -5486, 10, -4 }, { -31455, 10, -4 }, { 24463, 10, -4 }, { 355, 10, -3 }, { 18282, 10, -4 }, { -4792, 10, -4 }, { 278, 10, -2 }, { -19196, 10, -4 }, { 50837, 10, -4 }, { -255, 10, -2 }, { 64379, 10, -4 }, { -20609, 10, -4 }, { -35654, 10, -4 }, { 237, 10, -3 }, { 2025, 10, -3 }, { 20773, 10, -4 }, { -12912, 10, -4 }, { -27034, 10, -4 }, { 49547, 10, -4 }, { 50085, 10, -4 }, { -31739, 10, -4 }, { -17787, 10, -4 }, { -31667, 10, -4 }, { 72431, 10, -4 }, { 65214, 10, -4 }, { 65745, 10, -4 }, { -26647, 10, -4 }, { -18777, 10, -4 }, { -11127, 10, -4 }, { -34392, 10, -4 }, { -43001, 10, -4 }, { -39111, 10, -4 } }, y { { -11774, 10, -4 }, { -13348, 10, -4 }, { 20627, 10, -4 }, { 952, 10, -4 }, { -28769, 10, -4 }, { -9978, 10, -4 }, { 19582, 10, -4 }, { -424, 10, -3 }, { -11323, 10, -4 }, { 3439, 10, -4 }, { 5862, 10, -4 }, { 15286, 10, -4 }, { -2707, 10, -4 }, { 32176, 10, -4 }, { -6121, 10, -4 }, { 36824, 10, -4 }, { -936, 10, -4 }, { -38868, 10, -4 }, { -6684, 10, -4 }, { 2154, 10, -4 }, { 4258, 10, -4 }, { 16307, 10, -4 }, { 40144, 10, -4 }, { 29604, 10, -4 }, { -4536, 10, -4 }, { -16825, 10, -4 }, { 45655, 10, -4 }, { 39256, 10, -4 }, { 2889, 10, -3 }, { -6139, 10, -4 }, { 98, 10, -2 }, { -2286, 10, -4 }, { -47977, 10, -4 }, { -35845, 10, -4 }, { -40928, 10, -4 }, { -5941, 10, -4 }, { -14466, 10, -4 }, { 2936, 10, -4 } }, z { { -10784, 10, -4 }, { -4353, 10, -4 }, { 3523, 10, -4 }, { -1062, 10, -4 }, { -4958, 10, -4 }, { 11544, 10, -4 }, { -18787, 10, -4 }, { -12429, 10, -4 }, { 9887, 10, -4 }, { -2837, 10, -4 }, { -6215, 10, -4 }, { -7347, 10, -4 }, { 187, 10, -3 }, { 914, 10, -4 }, { 6057, 10, -4 }, { 13869, 10, -4 }, { 1711, 10, -4 }, { 2028, 10, -4 }, { 17368, 10, -4 }, { 7984, 10, -4 }, { -16884, 10, -4 }, { -3919, 10, -4 }, { -3218, 10, -4 }, { -6298, 10, -4 }, { 16822, 10, -4 }, { 3839, 10, -4 }, { 12236, 10, -4 }, { 21251, 10, -4 }, { 18216, 10, -4 }, { 6971, 10, -4 }, { 37, 10, -2 }, { -9069, 10, -4 }, { 2032, 10, -4 }, { 12368, 10, -4 }, { -2995, 10, -4 }, { 28195, 10, -4 }, { 15139, 10, -4 }, { 13504, 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 "00003C3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 176089, 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 { 15224, 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 { "11357001 24 18408606933090488961", "12633257 1 17703523163170304961", "12788726 201 18269537399859000699", "13140716 1 18268433618822709919", "200 152 17240195552248713718", "21650355 55 18341051925325943555", "23402539 116 18187918526205933310", "23557571 272 18412258463083486166", "238078 22 18187640370959283278", "59755656 520 18196651783555777684", "81228 2 18335701611450626277" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35762, 10, -2 }, { 897, 10, -2 }, { 404, 10, -2 }, { 137, 10, -2 }, { 1917, 10, -2 }, { 76, 10, -2 }, { 2, 10, -2 }, { -181, 10, -2 }, { 297, 10, -2 }, { -664, 10, -2 }, { 69, 10, -2 }, { -107, 10, -2 }, { 29, 10, -2 }, { -73, 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 { 650486, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2295, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 110, 108, 170, 56, 103, 83, 122, 28, 180, 106, 66, 164, 72, 168, 114, 31, 42, 90, 127, 163, 169, 76, 175, 118, 136, 135, 98, 5, 115, 16, 53, 63, 152, 79, 149, 85, 43, 166, 159, 173, 92, 62, 113, 102, 147, 23, 80, 133, 68, 24, 84, 54, 95, 140, 47, 57, 104, 148, 67, 176, 82, 134, 151, 49, 32, 129, 155, 35, 112, 58, 119, 154, 128, 165, 116, 150, 30, 29, 73, 65, 162, 13, 141, 145, 55, 167, 153, 124, 100, 121, 10, 69, 34, 174, 50, 142, 146, 87, 111, 60, 39, 117, 171, 120, 97, 6, 88, 59, 101, 26, 172, 156, 22, 7, 17, 161, 130, 182, 18, 91, 126, 89, 86, 96, 74, 3, 131, 178, 33, 70, 44, 45, 81, 25, 181, 143, 139, 48, 77, 157, 160, 179, 21, 51, 40, 19, 132, 41, 78, 52, 94, 64, 158, 4, 144, 99, 137, 177, 123, 46, 109, 36, 107, 14, 75, 105, 93, 12, 11, 15, 61, 38, 9, 138, 37, 20, 71, 8, 2, 125 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.48", "10 0.29", "11 0.06", "12 0.66", "13 0.66", "14 0.28", "15 0.28", "18 0.28", "19 0.28", "2 1.49", "3 -0.43", "4 -0.43", "5 -0.55", "6 -0.55", "7 -0.57", "8 -0.7", "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 { 11, 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 { "3", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor" } } }, count { heavy-atom 19, 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 } } }