PC-Compounds ::= { { id { id cid 54412674 }, 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, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 14, 15, 20, 55, 20, 23, 9, 16, 13, 22, 24, 22, 30, 9, 10, 35, 36, 20, 37, 11, 12, 17, 38, 18, 39, 15, 40, 41, 17, 18, 42, 43, 19, 21, 44, 45, 23, 46, 47, 48, 49, 50, 26, 25, 51, 52, 53, 27, 28, 29, 54, 31, 56, 32, 57, 33, 58, 33, 59, 34, 60, 34, 61, 62, 63 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 20, bottom 8, below 37, parity counterclockwise, 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, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 405, 10, -2 }, { -694, 10, -4 }, { -2749, 10, -4 }, { -45625, 10, -4 }, { -18047, 10, -4 }, { 47284, 10, -4 }, { 49763, 10, -4 }, { -5325, 10, -4 }, { -13679, 10, -4 }, { 69, 10, -2 }, { 6166, 10, -4 }, { 18926, 10, -4 }, { 56917, 10, -4 }, { 29484, 10, -4 }, { 49926, 10, -4 }, { -29511, 10, -4 }, { 17458, 10, -4 }, { 30219, 10, -4 }, { -35621, 10, -4 }, { -5417, 10, -4 }, { -37806, 10, -4 }, { 43829, 10, -4 }, { -44299, 10, -4 }, { 41042, 10, -4 }, { -51374, 10, -4 }, { 34438, 10, -4 }, { -4995, 10, -3 }, { -594, 10, -2 }, { 30908, 10, -4 }, { 46082, 10, -4 }, { -56554, 10, -4 }, { -66004, 10, -4 }, { 36794, 10, -4 }, { -64582, 10, -4 }, { -2166, 10, -4 }, { -11241, 10, -4 }, { -21842, 10, -4 }, { -3128, 10, -4 }, { 19741, 10, -4 }, { 61942, 10, -4 }, { 64868, 10, -4 }, { 57337, 10, -4 }, { 45087, 10, -4 }, { 1683, 10, -3 }, { 39458, 10, -4 }, { -27325, 10, -4 }, { -41498, 10, -4 }, { -3244, 10, -3 }, { -46586, 10, -4 }, { -41586, 10, -4 }, { 44816, 10, -4 }, { 30196, 10, -4 }, { 43333, 10, -4 }, { 29594, 10, -4 }, { 4875, 10, -4 }, { -4378, 10, -3 }, { -60662, 10, -4 }, { 23583, 10, -4 }, { 5096, 10, -3 }, { -55442, 10, -4 }, { -72254, 10, -4 }, { 34194, 10, -4 }, { -69722, 10, -4 } }, y { { 9103, 10, -4 }, { 4167, 10, -3 }, { 19097, 10, -4 }, { 232, 10, -3 }, { 19081, 10, -4 }, { -1762, 10, -3 }, { -21215, 10, -4 }, { 39029, 10, -4 }, { 32132, 10, -4 }, { 31067, 10, -4 }, { 21736, 10, -4 }, { 33021, 10, -4 }, { -6861, 10, -4 }, { 16313, 10, -4 }, { 6299, 10, -4 }, { 17973, 10, -4 }, { 14359, 10, -4 }, { 25644, 10, -4 }, { 5025, 10, -4 }, { 30142, 10, -4 }, { 30494, 10, -4 }, { -24636, 10, -4 }, { -202, 10, -3 }, { -21084, 10, -4 }, { -14552, 10, -4 }, { -34747, 10, -4 }, { -19601, 10, -4 }, { -21225, 10, -4 }, { -418, 10, -2 }, { -28292, 10, -4 }, { -31326, 10, -4 }, { -3295, 10, -3 }, { -38572, 10, -4 }, { -38, 10, -1 }, { 48978, 10, -4 }, { 40862, 10, -4 }, { 38644, 10, -4 }, { 20128, 10, -4 }, { 40387, 10, -4 }, { -6156, 10, -4 }, { -869, 10, -3 }, { 14369, 10, -4 }, { 5524, 10, -4 }, { 7098, 10, -4 }, { 277, 10, -2 }, { -1616, 10, -4 }, { 7288, 10, -4 }, { 38515, 10, -4 }, { 28296, 10, -4 }, { 33795, 10, -4 }, { -1474, 10, -3 }, { -19558, 10, -4 }, { -31408, 10, -4 }, { -37603, 10, -4 }, { 40022, 10, -4 }, { -14768, 10, -4 }, { -17491, 10, -4 }, { -49798, 10, -4 }, { -25385, 10, -4 }, { -35269, 10, -4 }, { -3815, 10, -3 }, { -43934, 10, -4 }, { -4713, 10, -3 } }, z { { -17201, 10, -4 }, { 25846, 10, -4 }, { 25083, 10, -4 }, { 14139, 10, -4 }, { 3315, 10, -4 }, { -10103, 10, -4 }, { 13182, 10, -4 }, { -2789, 10, -4 }, { 7993, 10, -4 }, { -6646, 10, -4 }, { -16988, 10, -4 }, { 146, 10, -4 }, { -9821, 10, -4 }, { -13747, 10, -4 }, { -6862, 10, -4 }, { -2483, 10, -4 }, { -20538, 10, -4 }, { -3404, 10, -4 }, { -754, 10, -3 }, { 2049, 10, -3 }, { -4073, 10, -4 }, { 1527, 10, -4 }, { 2716, 10, -4 }, { -22879, 10, -4 }, { -1222, 10, -4 }, { 277, 10, -4 }, { -14146, 10, -4 }, { 8028, 10, -4 }, { 11729, 10, -4 }, { 24098, 10, -4 }, { -17821, 10, -4 }, { 4356, 10, -4 }, { 23906, 10, -4 }, { -8569, 10, -4 }, { 619, 10, -4 }, { -11832, 10, -4 }, { 1127, 10, -3 }, { -22385, 10, -4 }, { 8087, 10, -4 }, { -19551, 10, -4 }, { -2496, 10, -4 }, { -6572, 10, -4 }, { 2961, 10, -4 }, { -28598, 10, -4 }, { 192, 10, -3 }, { -10219, 10, -4 }, { -16489, 10, -4 }, { -9135, 10, -4 }, { -10239, 10, -4 }, { 5647, 10, -4 }, { -30983, 10, -4 }, { -22553, 10, -4 }, { -25748, 10, -4 }, { -8979, 10, -4 }, { 33751, 10, -4 }, { -21651, 10, -4 }, { 18155, 10, -4 }, { 11176, 10, -4 }, { 33343, 10, -4 }, { -2788, 10, -3 }, { 11558, 10, -4 }, { 3296, 10, -3 }, { -11428, 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 "033E458200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1157252, 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 { 55892, 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 17272025168169550337", "10581848 197 16843582002668348234", "10622 236 18261951847426858310", "10908659 184 18271814544597278567", "10928967 22 17467932770151589178", "11227150 75 17025123290969953666", "12975358 362 8862125907598739639", "131258 38 18052529160427296494", "13383661 66 17179142098352655067", "14480069 147 18260556627690967355", "15001296 14 18336266726399958676", "15320291 9 18048591513099770307", "15347590 135 17987513896096622024", "16090146 7 17622441637118626329", "19315092 285 18410011040026084980", "20775530 9 18335148565686475605", "208703 8 18341896294216234374", "21049683 118 15331535428595444769", "21133410 52 18114457861438288458", "21458453 9 14333116512191708175", "21585483 132 18056187214961731167", "21703447 108 18339919419754586188", "21792938 131 18338510976300019419", "25222932 49 18408605864350534230", "4112364 45 11240005589800053899", "44344687 77 18116169916584581035", "444735 86 18186800279497957582", "45266715 3 17764857384033750351", "50009960 94 17970042527476584274", "50080093 196 17898855634383100195", "6201460 15 18262516966313144179", "6636735 143 14189309179489135671", "66674814 147 17822014207296998362", "6697151 62 17988627637278057709" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66128, 10, -2 }, { 162, 10, -1 }, { 737, 10, -2 }, { 236, 10, -2 }, { 1527, 10, -2 }, { 96, 10, -2 }, { 83, 10, -2 }, { 2303, 10, -2 }, { -284, 10, -2 }, { -47, 10, -2 }, { 269, 10, -2 }, { -188, 10, -2 }, { 25, 10, -2 }, { -405, 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 { 1401069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 367, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 68, 79, 132, 178, 206, 131, 88, 168, 145, 87, 196, 121, 188, 167, 228, 205, 192, 130, 209, 133, 180, 227, 211, 190, 105, 163, 166, 154, 30, 222, 219, 151, 165, 179, 94, 217, 149, 142, 80, 124, 101, 122, 22, 207, 110, 169, 20, 174, 2, 98, 186, 220, 3, 215, 129, 86, 58, 176, 96, 194, 155, 102, 161, 47, 112, 19, 127, 173, 152, 111, 146, 113, 156, 216, 60, 48, 181, 97, 66, 160, 162, 56, 76, 81, 45, 191, 138, 184, 28, 226, 82, 158, 139, 204, 199, 157, 85, 38, 126, 77, 140, 51, 164, 150, 221, 8, 218, 63, 183, 73, 92, 116, 107, 32, 201, 223, 54, 182, 203, 41, 33, 171, 123, 141, 147, 144, 213, 115, 5, 59, 93, 197, 208, 95, 13, 120, 100, 193, 16, 153, 71, 44, 212, 109, 119, 53, 40, 125, 62, 106, 89, 49, 25, 210, 12, 198, 29, 34, 143, 91, 136, 42, 202, 117, 229, 128, 83, 46, 26, 214, 72, 185, 99, 70, 103, 118, 21, 177, 15, 224, 225, 78, 39, 84, 31, 37, 65, 137, 57, 104, 50, 172, 90, 69, 64, 134, 170, 195, 114, 175, 23, 17, 67, 9, 108, 24, 10, 36, 18, 74, 61, 135, 148, 1, 200, 187, 159, 189, 55, 27, 43, 6, 75, 7, 35, 52, 11, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "48", "1 -0.36", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.37", "14 0.08", "15 0.28", "16 0.33", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.65", "20 0.66", "21 0.06", "22 0.41", "23 0.42", "24 0.37", "25 0.09", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.16", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "38 0.15", "39 0.15", "4 -0.57", "44 0.15", "45 0.15", "5 -0.7", "54 0.15", "55 0.5", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.62", "8 0.14", "9 0.31" } }, { 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 { 12, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 acceptor", "3 2 3 20 anion", "6 10 11 12 14 17 18 rings", "6 25 27 28 31 32 34 rings", "6 7 22 26 29 30 33 rings" } } }, count { heavy-atom 34, 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 5 } } }