PC-Compounds ::= { { id { id cid 25138016 }, 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 }, element { br, o, o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24 }, aid2 { 17, 21, 37, 25, 9, 14, 28, 10, 11, 27, 11, 14, 14, 24, 25, 38, 39, 12, 15, 16, 17, 20, 13, 26, 18, 25, 19, 29, 21, 30, 22, 19, 31, 32, 24, 33, 23, 23, 34, 35, 36 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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, 39 }, conformers { { x { { 50633, 10, -4 }, { 96, 10, -3 }, { -10234, 10, -4 }, { -17656, 10, -4 }, { 26868, 10, -4 }, { 4349, 10, -4 }, { -2, 10, -2 }, { -29186, 10, -4 }, { -25073, 10, -4 }, { 25341, 10, -4 }, { 1752, 10, -3 }, { -19711, 10, -4 }, { -27048, 10, -4 }, { -383, 10, -3 }, { -37772, 10, -4 }, { 13929, 10, -4 }, { 34921, 10, -4 }, { -39746, 10, -4 }, { -45109, 10, -4 }, { 22531, 10, -4 }, { 12096, 10, -4 }, { 33088, 10, -4 }, { 21676, 10, -4 }, { 13111, 10, -4 }, { -21458, 10, -4 }, { -10073, 10, -4 }, { 36205, 10, -4 }, { -23269, 10, -4 }, { -42059, 10, -4 }, { 6535, 10, -4 }, { -45997, 10, -4 }, { -54995, 10, -4 }, { 33127, 10, -4 }, { 4044, 10, -3 }, { 20299, 10, -4 }, { 16095, 10, -4 }, { -4643, 10, -4 }, { -38394, 10, -4 }, { -25535, 10, -4 } }, y { { -6961, 10, -4 }, { -28016, 10, -4 }, { -23209, 10, -4 }, { 25158, 10, -4 }, { 9518, 10, -4 }, { 17184, 10, -4 }, { 40767, 10, -4 }, { -34434, 10, -4 }, { 13185, 10, -4 }, { -44, 10, -2 }, { 20109, 10, -4 }, { 1315, 10, -4 }, { -10523, 10, -4 }, { 27834, 10, -4 }, { 13217, 10, -4 }, { -938, 10, -3 }, { -13192, 10, -4 }, { -1049, 10, -3 }, { 138, 10, -3 }, { 32936, 10, -4 }, { -23152, 10, -4 }, { -26964, 10, -4 }, { -31945, 10, -4 }, { 42968, 10, -4 }, { -22905, 10, -4 }, { 1189, 10, -4 }, { 12205, 10, -4 }, { 33602, 10, -4 }, { 22398, 10, -4 }, { -2826, 10, -4 }, { -19287, 10, -4 }, { 1417, 10, -4 }, { 35168, 10, -4 }, { -33972, 10, -4 }, { -42682, 10, -4 }, { 53371, 10, -4 }, { -20566, 10, -4 }, { -35073, 10, -4 }, { -43193, 10, -4 } }, z { { 11041, 10, -4 }, { -16301, 10, -4 }, { 14616, 10, -4 }, { 652, 10, -4 }, { -1571, 10, -4 }, { -462, 10, -4 }, { 1504, 10, -4 }, { 8234, 10, -4 }, { -132, 10, -4 }, { -2645, 10, -4 }, { -523, 10, -4 }, { 4858, 10, -4 }, { 4077, 10, -4 }, { 561, 10, -4 }, { -5904, 10, -4 }, { -8931, 10, -4 }, { 2402, 10, -4 }, { -1695, 10, -4 }, { -6685, 10, -4 }, { 376, 10, -4 }, { -10169, 10, -4 }, { 1165, 10, -4 }, { -5121, 10, -4 }, { 1382, 10, -4 }, { 927, 10, -3 }, { 9838, 10, -4 }, { 1445, 10, -4 }, { 77, 10, -4 }, { -9839, 10, -4 }, { -13416, 10, -4 }, { -2636, 10, -4 }, { -11184, 10, -4 }, { 304, 10, -4 }, { 5036, 10, -4 }, { -6051, 10, -4 }, { 2134, 10, -4 }, { -19074, 10, -4 }, { 4092, 10, -4 }, { 11845, 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 "017F936000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 941535, 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 { 50747, 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 { "10616163 171 18048882089332973585", "10675989 125 16963773642800569077", "10693767 8 18126819721981531383", "10906281 52 18339656528969399028", "1100329 8 18194407689114128345", "12553582 1 18267605531979859412", "12633257 1 18408329886435790979", "12788726 201 18048038463266622514", "12838863 1 18266151999088589923", "13122387 1 17690282607867395543", "13140716 1 18340210794414376688", "13402501 40 18339074887191198279", "1361 2 16969704975894202059", "138480 1 18411700980365079852", "140371 6 18339644430183734720", "14081887 123 18051404072812305306", "14117953 113 18272086054990328055", "14363568 33 18050879850426036954", "14725015 67 17906445528868454987", "14790565 3 17976544141590383084", "17093844 170 18122899829045525560", "19591789 44 18050577536447874060", "19930381 70 18266739276168753327", "20600515 1 18115315466271812902", "20642791 13 18054501409483887597", "20905425 154 18192159414988070855", "22113638 7 18341885320600698678", "23558518 356 17761499088769692068", "23559900 14 18338227271211596609", "238 59 18125427864076008415", "3680242 22 18045503006643240651", "6004065 56 18269815602350226485", "81228 2 17910128922722641401", "9709674 26 18264767834597999281" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48379, 10, -2 }, { 777, 10, -2 }, { 557, 10, -2 }, { 102, 10, -2 }, { 6, 10, -2 }, { 375, 10, -2 }, { 0, 10, 0 }, { -344, 10, -2 }, { 83, 10, -2 }, { 102, 10, -2 }, { 21, 10, -2 }, { 12, 10, -2 }, { -76, 10, -2 }, { 88, 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 { 1039832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2709, 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, 20, 95, 86, 104, 45, 158, 111, 102, 82, 148, 53, 57, 34, 21, 2, 70, 123, 52, 120, 153, 89, 68, 91, 88, 58, 101, 127, 90, 105, 80, 64, 85, 48, 47, 149, 30, 139, 146, 40, 29, 33, 54, 142, 69, 124, 152, 15, 67, 154, 26, 39, 14, 150, 78, 145, 41, 122, 31, 24, 117, 121, 46, 141, 35, 19, 61, 128, 151, 100, 79, 155, 112, 162, 28, 81, 99, 135, 93, 84, 137, 66, 59, 44, 160, 18, 73, 71, 77, 23, 119, 147, 51, 62, 125, 55, 115, 97, 144, 65, 4, 159, 38, 126, 116, 22, 156, 106, 163, 130, 3, 107, 76, 113, 114, 161, 94, 60, 98, 27, 132, 36, 72, 136, 133, 75, 43, 50, 9, 8, 138, 16, 129, 134, 87, 25, 103, 42, 74, 157, 109, 92, 10, 83, 63, 5, 131, 17, 118, 140, 37, 143, 12, 56, 7, 32, 13, 110, 108, 49, 6, 11, 96 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.11", "10 0.1", "11 0.41", "12 -0.15", "13 0.09", "14 0.72", "15 -0.15", "16 -0.15", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.16", "25 0.54", "26 0.15", "27 0.4", "28 0.4", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "38 0.37", "39 0.37", "4 -0.6", "5 -0.6", "6 -0.62", "7 -0.62", "8 -0.8", "9 0.1" } }, { 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 2 donor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 8 donor", "4 4 6 7 14 cation", "6 10 16 17 21 22 23 rings", "6 6 7 11 14 20 24 rings", "6 9 12 13 15 18 19 rings" } } }, count { heavy-atom 25, 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 102 } } }