PC-Compound ::= { id { id cid 371171 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 5, 9, 6, 10, 17, 8, 21, 44, 6, 32, 33, 34, 35, 11, 12, 17, 13, 14, 15, 16, 18, 19, 15, 36, 16, 37, 18, 38, 19, 39, 40, 41, 20, 42, 43, 22, 23, 24, 25, 26, 45, 27, 46, 28, 47, 29, 48, 30, 49, 30, 50, 31, 51, 31, 52, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { -8676, 10, -4 }, { 10908, 10, -4 }, { -65146, 10, -4 }, { 64097, 10, -4 }, { -7016, 10, -4 }, { 7475, 10, -4 }, { -45652, 10, -4 }, { 50608, 10, -4 }, { -20918, 10, -4 }, { 24012, 10, -4 }, { -34559, 10, -4 }, { -44917, 10, -4 }, { 40505, 10, -4 }, { 47369, 10, -4 }, { -22012, 10, -4 }, { -3237, 10, -3 }, { -59092, 10, -4 }, { 27164, 10, -4 }, { 34028, 10, -4 }, { -65061, 10, -4 }, { 70318, 10, -4 }, { -58198, 10, -4 }, { -77648, 10, -4 }, { 82243, 10, -4 }, { 64568, 10, -4 }, { -63922, 10, -4 }, { -83371, 10, -4 }, { 884, 10, -2 }, { 70727, 10, -4 }, { -76506, 10, -4 }, { 82642, 10, -4 }, { -1315, 10, -3 }, { -9802, 10, -4 }, { 13565, 10, -4 }, { 8893, 10, -4 }, { -35371, 10, -4 }, { -53815, 10, -4 }, { 42745, 10, -4 }, { 55161, 10, -4 }, { -13125, 10, -4 }, { -31984, 10, -4 }, { 19325, 10, -4 }, { 31956, 10, -4 }, { 706, 10, -2 }, { -48388, 10, -4 }, { -83204, 10, -4 }, { 86826, 10, -4 }, { 55414, 10, -4 }, { -58582, 10, -4 }, { -93171, 10, -4 }, { 97677, 10, -4 }, { 66275, 10, -4 }, { -80962, 10, -4 }, { 87443, 10, -4 } }, y { { -20387, 10, -4 }, { -19096, 10, -4 }, { 3653, 10, -4 }, { -3307, 10, -4 }, { -31063, 10, -4 }, { -3154, 10, -3 }, { -2493, 10, -4 }, { -7314, 10, -4 }, { -14465, 10, -4 }, { -15208, 10, -4 }, { 5066, 10, -4 }, { -15777, 10, -4 }, { 2289, 10, -4 }, { -20876, 10, -4 }, { -1006, 10, -4 }, { -21849, 10, -4 }, { 4015, 10, -4 }, { -1671, 10, -4 }, { -24836, 10, -4 }, { 10569, 10, -4 }, { 7951, 10, -4 }, { 10945, 10, -4 }, { 16484, 10, -4 }, { 12846, 10, -4 }, { 14243, 10, -4 }, { 17234, 10, -4 }, { 22773, 10, -4 }, { 23999, 10, -4 }, { 25395, 10, -4 }, { 23148, 10, -4 }, { 30274, 10, -4 }, { -29429, 10, -4 }, { -40535, 10, -4 }, { -33437, 10, -4 }, { -39624, 10, -4 }, { 15543, 10, -4 }, { -21569, 10, -4 }, { 1292, 10, -3 }, { -28447, 10, -4 }, { 4797, 10, -4 }, { -32408, 10, -4 }, { 5835, 10, -4 }, { -35478, 10, -4 }, { -982, 10, -3 }, { 6475, 10, -4 }, { 16333, 10, -4 }, { 8051, 10, -4 }, { 10535, 10, -4 }, { 1753, 10, -3 }, { 2738, 10, -3 }, { 27798, 10, -4 }, { 30253, 10, -4 }, { 28046, 10, -4 }, { 38951, 10, -4 } }, z { { -9518, 10, -4 }, { 10226, 10, -4 }, { -22431, 10, -4 }, { 6458, 10, -4 }, { -196, 10, -4 }, { 4252, 10, -4 }, { -1106, 10, -3 }, { 7417, 10, -4 }, { -10037, 10, -4 }, { 9288, 10, -4 }, { -14056, 10, -4 }, { -7574, 10, -4 }, { 7978, 10, -4 }, { 7794, 10, -4 }, { -13538, 10, -4 }, { -7054, 10, -4 }, { -11614, 10, -4 }, { 8917, 10, -4 }, { 8732, 10, -4 }, { -88, 10, -4 }, { 72, 10, -3 }, { 12051, 10, -4 }, { -1168, 10, -4 }, { 6078, 10, -4 }, { -10335, 10, -4 }, { 23108, 10, -4 }, { 9889, 10, -4 }, { 398, 10, -4 }, { -16015, 10, -4 }, { 22027, 10, -4 }, { -10648, 10, -4 }, { 8762, 10, -4 }, { -4941, 10, -4 }, { -4684, 10, -4 }, { 11508, 10, -4 }, { -16785, 10, -4 }, { -5305, 10, -4 }, { 7927, 10, -4 }, { 7415, 10, -4 }, { -15862, 10, -4 }, { -4547, 10, -4 }, { 9397, 10, -4 }, { 9281, 10, -4 }, { 10766, 10, -4 }, { 13337, 10, -4 }, { -10508, 10, -4 }, { 1469, 10, -3 }, { -14865, 10, -4 }, { 32561, 10, -4 }, { 9053, 10, -4 }, { 4576, 10, -4 }, { -24649, 10, -4 }, { 30636, 10, -4 }, { -15078, 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 "0005A9E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1271597, 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 { 45676, 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 { "10 15 17385719175564073527", "10049733 16 15625954088611496201", "10674148 151 17489301976179265008", "10920273 25 18341061769122129769", "10930396 42 16515400777664701453", "11103572 95 12685632401052377177", "1200032 147 18334293176248358042", "12539765 74 18272091582909501126", "13627175 23 18411421700121899793", "13627175 4 8502382152709037288", "14150022 121 18115879671115950715", "14394314 77 18334857250840093748", "14849402 71 18409729582245327565", "14918687 75 10665228160356411624", "14931854 50 14117520943580955726", "15064981 194 18198620119770244215", "15183329 4 13830125075633699847", "15350500 16 8430314615151827513", "15685185 35 18411985796799927961", "1577012 14 18202276987980146475", "16126227 98 18335700567604982462", "16993427 108 8574715689204521974", "1754908 1 14995998844026300208", "1768 4 18113618992855244837", "17899979 129 18342460318613196558", "18393751 57 17749389247837253947", "19301676 85 10952042377203640589", "19302320 297 17458344178765698412", "19304671 126 18342746209158672374", "2026 5 9727637206780841893", "21095123 293 18411703149661570897", "21781055 127 18059569149688460610", "23522609 53 18130506319580763051", "25025965 108 8718554882587523781", "2747138 104 16298105350406502390", "3711267 37 18410856525291321821", "397830 11 16588033415719596623", "3986486 107 16487260945571710752", "4169191 19 18409441475907158013", "5718773 13 9799694809450629550", "5911458 16 18343024376045415201", "5937810 71 18342178903354136056", "6201320 82 18044107972124902060", "6703917 75 18340486763649877703", "6712543 237 13479399544578953369", "9953998 17 15647051560833312737", "9980921 221 16128388038314782427" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 61538, 10, -2 }, { 3142, 10, -2 }, { 371, 10, -2 }, { 181, 10, -2 }, { 1422, 10, -2 }, { 92, 10, -2 }, { -7, 10, -2 }, { -3573, 10, -2 }, { -24, 10, -1 }, { 257, 10, -2 }, { -38, 10, -2 }, { -283, 10, -2 }, { -79, 10, -2 }, { -576, 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 { 1343047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3315, 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, 46, 22, 185, 106, 142, 12, 49, 157, 136, 179, 110, 62, 81, 7, 129, 31, 204, 11, 73, 24, 120, 69, 14, 195, 126, 82, 117, 56, 16, 149, 200, 113, 146, 95, 103, 2, 158, 102, 17, 21, 201, 173, 36, 181, 115, 15, 93, 171, 51, 44, 23, 88, 107, 175, 77, 13, 134, 61, 128, 130, 180, 54, 162, 6, 94, 139, 202, 170, 4, 100, 178, 154, 42, 177, 196, 45, 168, 50, 203, 27, 184, 148, 150, 80, 30, 165, 9, 67, 190, 161, 5, 156, 155, 191, 127, 10, 121, 153, 192, 105, 55, 143, 76, 104, 108, 167, 39, 135, 145, 152, 159, 63, 188, 116, 132, 3, 47, 109, 75, 79, 119, 59, 64, 84, 182, 41, 19, 197, 78, 34, 57, 147, 35, 52, 85, 194, 164, 90, 176, 66, 83, 86, 96, 187, 89, 174, 123, 189, 38, 186, 193, 48, 58, 20, 205, 124, 28, 131, 65, 169, 99, 91, 29, 68, 112, 198, 18, 92, 98, 166, 140, 137, 122, 138, 133, 97, 199, 144, 60, 151, 74, 114, 43, 40, 118, 111, 33, 70, 8, 25, 183, 141, 32, 87, 53, 37, 160, 26, 101, 163, 172, 125, 71, 72 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "50", "1 -0.36", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.4", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.09", "21 0.1", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.28", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 0.28", "7 0.09", "8 0.1", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 20 22 23 26 27 30 rings", "6 21 24 25 28 29 31 rings", "6 7 9 11 12 15 16 rings", "6 8 10 13 14 18 19 rings" } } }, count { heavy-atom 31, 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 1 } }