PC-Compounds ::= { { id { id cid 54691657 }, 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 { br, s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 23, 11, 13, 13, 17, 14, 38, 16, 21, 10, 16, 27, 18, 21, 32, 26, 11, 12, 14, 13, 26, 15, 16, 28, 21, 29, 30, 20, 22, 20, 23, 25, 31, 24, 33, 24, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single } }, 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 { { -54821, 10, -4 }, { 19611, 10, -4 }, { 15138, 10, -4 }, { 2486, 10, -3 }, { 33695, 10, -4 }, { -127, 10, -2 }, { 28261, 10, -4 }, { -16223, 10, -4 }, { 22798, 10, -4 }, { 24874, 10, -4 }, { 23863, 10, -4 }, { 2217, 10, -3 }, { 19147, 10, -4 }, { 26146, 10, -4 }, { 2943, 10, -3 }, { 3067, 10, -3 }, { -1561, 10, -4 }, { -2517, 10, -3 }, { -38568, 10, -4 }, { -29749, 10, -4 }, { -10728, 10, -4 }, { -29415, 10, -4 }, { -4281, 10, -3 }, { -38234, 10, -4 }, { -43202, 10, -4 }, { 22516, 10, -4 }, { 28959, 10, -4 }, { 3131, 10, -3 }, { -1263, 10, -4 }, { -5321, 10, -4 }, { -26401, 10, -4 }, { -13614, 10, -4 }, { -26305, 10, -4 }, { -41437, 10, -4 }, { -40225, 10, -4 }, { -54079, 10, -4 }, { -38846, 10, -4 }, { 26724, 10, -4 } }, y { { 23549, 10, -4 }, { -6967, 10, -4 }, { -34571, 10, -4 }, { 22142, 10, -4 }, { 3409, 10, -3 }, { -31325, 10, -4 }, { 12148, 10, -4 }, { -15143, 10, -4 }, { -2277, 10, -3 }, { 2638, 10, -4 }, { 633, 10, -3 }, { -11113, 10, -4 }, { -17562, 10, -4 }, { 19585, 10, -4 }, { 28838, 10, -4 }, { 25354, 10, -4 }, { -33761, 10, -4 }, { -609, 10, -3 }, { 13996, 10, -4 }, { 5081, 10, -4 }, { -26681, 10, -4 }, { -8348, 10, -4 }, { 11737, 10, -4 }, { 566, 10, -4 }, { 25827, 10, -4 }, { -17552, 10, -4 }, { 9251, 10, -4 }, { 39161, 10, -4 }, { -28953, 10, -4 }, { -4394, 10, -3 }, { 6792, 10, -4 }, { -12699, 10, -4 }, { -16745, 10, -4 }, { -1348, 10, -4 }, { 35149, 10, -4 }, { 25627, 10, -4 }, { 25994, 10, -4 }, { 31581, 10, -4 } }, z { { -16411, 10, -4 }, { 1913, 10, -3 }, { 7817, 10, -4 }, { 27212, 10, -4 }, { -18069, 10, -4 }, { -5949, 10, -4 }, { -13475, 10, -4 }, { 10712, 10, -4 }, { -29295, 10, -4 }, { -3955, 10, -4 }, { 9299, 10, -4 }, { -6147, 10, -4 }, { 5654, 10, -4 }, { 13782, 10, -4 }, { 4612, 10, -4 }, { -9959, 10, -4 }, { 14996, 10, -4 }, { 4518, 10, -4 }, { 5397, 10, -4 }, { 11505, 10, -4 }, { 5251, 10, -4 }, { -8577, 10, -4 }, { -7698, 10, -4 }, { -14685, 10, -4 }, { 13269, 10, -4 }, { -18933, 10, -4 }, { -23179, 10, -4 }, { 7365, 10, -4 }, { 2481, 10, -3 }, { 16432, 10, -4 }, { 21712, 10, -4 }, { 20238, 10, -4 }, { -14629, 10, -4 }, { -24897, 10, -4 }, { 8355, 10, -4 }, { 14512, 10, -4 }, { 23323, 10, -4 }, { 28659, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342874900000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 591026, 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 { 50816, 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 { "10165383 225 17681596650860851163", "11221954 11 18340210807309853786", "11640471 11 17461420692991613634", "12156800 1 15174834568938868627", "12633257 1 18114446921079671992", "12990986 174 10374777852114732740", "13134695 92 17755286886448466731", "13965767 371 17385713712360138918", "14848178 96 18408602539798004541", "150020 26 13264056825299536137", "151778 21 18262250936317612193", "15210252 30 17906478540197672868", "15848702 68 18262792956731668198", "17980427 23 17770742841775061314", "20465049 17 18052004453221315771", "20567600 299 17834656224505539113", "21315764 21 18190739739608904289", "21860390 5 18198615545334655622", "21864079 5 18410018702194733921", "22749437 52 18337096960536462081", "23559900 14 17703221807254367007", "238 59 17417535833863170958", "474 4 18335694989048788763", "5048184 11 18261956365890806629", "5252454 2 18267038304349658177", "550186 7 17542528457885669060", "6201320 215 17043454709675019976", "6328613 192 18335131051706947200", "633830 44 18269564849422068945", "7808743 9 17972890438211311984", "9981440 41 18194942253058894579" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51616, 10, -2 }, { 917, 10, -2 }, { 471, 10, -2 }, { 232, 10, -2 }, { 1389, 10, -2 }, { 25, 10, -2 }, { -52, 10, -2 }, { -768, 10, -2 }, { -232, 10, -2 }, { -367, 10, -2 }, { 14, 10, -2 }, { -124, 10, -2 }, { -32, 10, -2 }, { 3, 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 { 1077819, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 65, 229, 57, 13, 18, 188, 27, 209, 1, 139, 182, 192, 39, 168, 37, 238, 75, 218, 59, 190, 48, 201, 108, 82, 206, 114, 143, 90, 60, 159, 91, 61, 163, 146, 251, 239, 41, 35, 154, 207, 109, 40, 32, 150, 43, 249, 20, 105, 53, 234, 222, 71, 9, 30, 95, 16, 2, 145, 81, 217, 8, 98, 246, 226, 88, 63, 252, 124, 177, 195, 184, 178, 138, 212, 100, 56, 160, 78, 93, 4, 55, 115, 171, 76, 204, 161, 151, 167, 129, 196, 205, 6, 42, 122, 62, 221, 116, 14, 28, 29, 187, 183, 80, 235, 153, 49, 194, 10, 240, 83, 197, 64, 36, 132, 54, 152, 208, 74, 228, 46, 215, 200, 85, 135, 31, 119, 173, 97, 11, 96, 99, 121, 147, 186, 202, 253, 174, 236, 47, 242, 128, 137, 203, 17, 102, 233, 66, 157, 12, 220, 185, 7, 24, 149, 123, 156, 3, 247, 214, 136, 232, 245, 107, 79, 169, 181, 133, 223, 155, 213, 162, 175, 219, 120, 176, 158, 112, 26, 23, 166, 198, 180, 84, 199, 134, 94, 130, 118, 165, 142, 33, 172, 193, 73, 224, 144, 148, 125, 243, 19, 101, 248, 15, 179, 21, 50, 117, 164, 72, 127, 25, 170, 227, 211, 241, 58, 70, 126, 22, 131, 250, 45, 86, 106, 77, 191, 189, 68, 110, 34, 92, 244, 44, 67, 89, 237, 230, 111, 52, 104, 103, 69, 225, 113, 210, 38, 51, 140, 87, 231, 141, 216 } } } } }, 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 -0.11", "10 0.06", "11 -0.01", "12 0.02", "13 0.1", "14 0.12", "15 -0.14", "16 0.62", "17 0.29", "18 0.12", "19 -0.14", "2 -0.08", "20 -0.15", "21 0.57", "22 -0.15", "23 0.11", "24 -0.15", "25 0.14", "26 0.54", "27 0.37", "28 0.15", "3 -0.29", "31 0.15", "32 0.37", "33 0.15", "34 0.15", "38 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.55", "9 -0.56" } }, { 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 { 5, 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 { "10", "1 1 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "1 9 acceptor", "5 2 10 11 12 13 rings", "6 18 19 20 22 23 24 rings", "6 7 10 11 14 15 16 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }