PC-Compounds ::= { { id { id cid 126941 }, 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 }, element { o, o, o, o, o, n, n, n, 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, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 24, 25, 26, 27, 27, 27, 29, 30, 30 }, aid2 { 23, 50, 20, 23, 28, 51, 28, 16, 18, 27, 14, 20, 39, 26, 30, 29, 31, 31, 33, 32, 33, 32, 52, 53, 33, 54, 55, 15, 23, 34, 17, 35, 36, 21, 22, 28, 37, 38, 26, 40, 41, 20, 24, 25, 24, 42, 25, 43, 44, 45, 29, 46, 47, 48, 49, 31, 32 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 23, below 34, 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, 55 }, conformers { { x { { 66948, 10, -4 }, { 40713, 10, -4 }, { 45447, 10, -4 }, { 42195, 10, -4 }, { 57129, 10, -4 }, { -22037, 10, -4 }, { 37291, 10, -4 }, { -39019, 10, -4 }, { -3694, 10, -3 }, { -45686, 10, -4 }, { -51941, 10, -4 }, { -49153, 10, -4 }, { -5455, 10, -3 }, { 50924, 10, -4 }, { 53888, 10, -4 }, { -8319, 10, -4 }, { 45906, 10, -4 }, { -29858, 10, -4 }, { 18821, 10, -4 }, { 33275, 10, -4 }, { -2225, 10, -4 }, { -844, 10, -4 }, { 53769, 10, -4 }, { 11346, 10, -4 }, { 12725, 10, -4 }, { -34154, 10, -4 }, { -28464, 10, -4 }, { 49106, 10, -4 }, { -33129, 10, -4 }, { -42826, 10, -4 }, { -41834, 10, -4 }, { -47965, 10, -4 }, { -50538, 10, -4 }, { 57388, 10, -4 }, { 52059, 10, -4 }, { 64586, 10, -4 }, { 48007, 10, -4 }, { 35185, 10, -4 }, { 30431, 10, -4 }, { -39031, 10, -4 }, { -24689, 10, -4 }, { -7399, 10, -4 }, { -5121, 10, -4 }, { 15778, 10, -4 }, { 18376, 10, -4 }, { -39141, 10, -4 }, { -24056, 10, -4 }, { -27815, 10, -4 }, { -29263, 10, -4 }, { 68808, 10, -4 }, { 44373, 10, -4 }, { -52843, 10, -4 }, { -42775, 10, -4 }, { -5825, 10, -3 }, { -53663, 10, -4 } }, y { { -364, 10, -3 }, { 22752, 10, -4 }, { -1271, 10, -4 }, { -44354, 10, -4 }, { -32077, 10, -4 }, { 30043, 10, -4 }, { 6932, 10, -4 }, { 7691, 10, -4 }, { -5736, 10, -4 }, { -24846, 10, -4 }, { -2515, 10, -3 }, { -5693, 10, -4 }, { -44229, 10, -4 }, { 233, 10, -3 }, { -9118, 10, -4 }, { 26776, 10, -4 }, { -22029, 10, -4 }, { 28117, 10, -4 }, { 20337, 10, -4 }, { 16911, 10, -4 }, { 21543, 10, -4 }, { 28791, 10, -4 }, { -1094, 10, -4 }, { 18323, 10, -4 }, { 25571, 10, -4 }, { 13764, 10, -4 }, { 355, 10, -2 }, { -32966, 10, -4 }, { 7122, 10, -4 }, { -5165, 10, -4 }, { -12067, 10, -4 }, { -12314, 10, -4 }, { -30753, 10, -4 }, { 10833, 10, -4 }, { -5609, 10, -4 }, { -11542, 10, -4 }, { -25956, 10, -4 }, { -19915, 10, -4 }, { 1981, 10, -4 }, { 34144, 10, -4 }, { 31795, 10, -4 }, { 19851, 10, -4 }, { 32833, 10, -4 }, { 14582, 10, -4 }, { 2717, 10, -3 }, { 37304, 10, -4 }, { 45128, 10, -4 }, { 28552, 10, -4 }, { 11749, 10, -4 }, { -5696, 10, -4 }, { -51528, 10, -4 }, { -11083, 10, -4 }, { 191, 10, -3 }, { -49084, 10, -4 }, { -48869, 10, -4 } }, z { { -21205, 10, -4 }, { 12795, 10, -4 }, { -28066, 10, -4 }, { 10209, 10, -4 }, { 22085, 10, -4 }, { 4138, 10, -4 }, { -3815, 10, -4 }, { 176, 10, -3 }, { -22347, 10, -4 }, { -12627, 10, -4 }, { 10521, 10, -4 }, { 23629, 10, -4 }, { -28, 10, -2 }, { -4611, 10, -4 }, { 5153, 10, -4 }, { 4346, 10, -4 }, { 2935, 10, -4 }, { -7914, 10, -4 }, { 4747, 10, -4 }, { 4958, 10, -4 }, { -7057, 10, -4 }, { 1595, 10, -3 }, { -1909, 10, -3 }, { -6857, 10, -4 }, { 16149, 10, -4 }, { -9173, 10, -4 }, { 15927, 10, -4 }, { 12895, 10, -4 }, { -21087, 10, -4 }, { 483, 10, -4 }, { -11618, 10, -4 }, { 11133, 10, -4 }, { -1546, 10, -4 }, { -2088, 10, -4 }, { 15396, 10, -4 }, { 4673, 10, -4 }, { -7075, 10, -4 }, { 3707, 10, -4 }, { -9419, 10, -4 }, { -7491, 10, -4 }, { -16859, 10, -4 }, { -16421, 10, -4 }, { 25071, 10, -4 }, { -16039, 10, -4 }, { 25295, 10, -4 }, { 14235, 10, -4 }, { 18737, 10, -4 }, { 24376, 10, -4 }, { -30085, 10, -4 }, { -30614, 10, -4 }, { 16535, 10, -4 }, { 31363, 10, -4 }, { 25647, 10, -4 }, { 5254, 10, -4 }, { -11735, 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 "0001EFDD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1103459, 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 { 81358, 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 { "10074138 170 17129022659874941968", "10169797 241 18201998855083948306", "10622 236 18189330187287422298", "10928967 22 18271240637675109975", "117089 54 18194411219324239399", "11796584 16 18271530771786378700", "12422481 6 16845307037369585493", "12633257 1 14978844375753649257", "13103583 49 17702683166974245793", "14480069 147 18186807937108239819", "14950920 106 16845015744382336225", "15250474 111 18264488378403474498", "15320291 9 18048589326808630931", "15669420 48 16517107308961584244", "15728490 83 18337673023151996187", "17909252 39 18411412934399506978", "18393751 57 10519705644425683565", "20775530 9 18342457079648192605", "21599406 157 17530966865243796390", "25222932 49 18342165679814151748", "2748736 6 9079122124424464982", "2838139 119 11242244207879267612", "3383291 50 17488449803308148581", "3737641 26 18200030780119188465", "437795 163 18408600332928574154", "439807 62 18260267425856977691", "463206 1 18050845520894988608", "474113 269 17630325466977261007", "484985 159 18412829071591414817", "50009960 94 18119778410593626690", "5104073 3 17917424298780723128", "6201320 221 16690464194269885679", "6201460 15 18116703024383108290", "6431902 208 18410284813841493338", "7970288 3 18266174131518692355" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60993, 10, -2 }, { 1675, 10, -2 }, { 553, 10, -2 }, { 221, 10, -2 }, { 1056, 10, -2 }, { 364, 10, -2 }, { 55, 10, -2 }, { 1757, 10, -2 }, { 14, 10, -1 }, { -198, 10, -2 }, { -28, 10, -1 }, { 102, 10, -2 }, { 21, 10, -2 }, { -181, 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 { 1309094, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3319, 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, 69, 111, 114, 156, 140, 74, 139, 4, 60, 78, 95, 103, 134, 85, 23, 11, 99, 112, 133, 9, 123, 122, 129, 137, 22, 36, 120, 43, 24, 144, 71, 81, 113, 68, 97, 29, 158, 17, 121, 62, 157, 142, 107, 44, 130, 87, 56, 141, 28, 98, 102, 63, 86, 5, 162, 83, 41, 155, 126, 154, 73, 149, 117, 30, 55, 61, 148, 40, 42, 163, 39, 150, 100, 127, 10, 7, 138, 110, 2, 34, 128, 67, 19, 32, 52, 14, 48, 33, 72, 91, 37, 104, 125, 70, 90, 35, 106, 88, 8, 105, 59, 108, 79, 143, 92, 27, 82, 101, 13, 25, 53, 76, 20, 57, 151, 119, 118, 15, 50, 47, 131, 146, 96, 64, 49, 51, 147, 77, 31, 58, 132, 3, 16, 136, 80, 160, 89, 135, 161, 12, 38, 65, 145, 94, 116, 153, 18, 75, 46, 66, 93, 84, 21, 26, 6, 45, 159, 124, 152, 54, 115, 109 } } } } }, 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 -0.65", "10 -0.62", "11 -0.62", "12 -0.9", "13 -0.9", "14 0.36", "16 0.1", "17 0.06", "18 0.51", "19 0.09", "2 -0.57", "20 0.54", "21 -0.15", "22 -0.15", "23 0.66", "24 -0.15", "25 -0.15", "26 0.17", "27 0.37", "28 0.66", "29 0.16", "3 -0.57", "30 0.31", "31 0.62", "32 0.41", "33 0.72", "39 0.37", "4 -0.65", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "49 0.15", "5 -0.57", "50 0.5", "51 0.5", "52 0.4", "53 0.4", "54 0.4", "55 0.4", "6 -0.84", "7 -0.73", "8 -0.62", "9 -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 { 1, 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 { "16", "1 1 acceptor", "1 12 donor", "1 13 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "1 8 acceptor", "3 1 3 23 anion", "3 4 5 28 anion", "4 10 11 13 33 cation", "6 10 11 30 31 32 33 rings", "6 16 19 21 22 24 25 rings", "6 8 9 26 29 30 31 rings" } } }, count { heavy-atom 33, 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 24 } } }