PC-Compounds ::= { { id { id cid 69590833 }, 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 }, element { s, s, f, f, f, 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, 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, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 30, 31, 33, 33, 33 }, aid2 { 16, 19, 20, 23, 32, 32, 32, 12, 15, 29, 33, 29, 22, 23, 11, 12, 13, 14, 34, 35, 17, 16, 36, 15, 37, 21, 18, 18, 38, 39, 20, 40, 41, 22, 29, 42, 43, 27, 24, 25, 26, 30, 44, 31, 45, 46, 47, 48, 30, 31, 32, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 28643, 10, -4 }, { -2657, 10, -4 }, { -47608, 10, -4 }, { -64314, 10, -4 }, { -57577, 10, -4 }, { 327, 10, -2 }, { 23685, 10, -4 }, { 12059, 10, -4 }, { -17337, 10, -4 }, { 33534, 10, -4 }, { 36367, 10, -4 }, { 31863, 10, -4 }, { 32532, 10, -4 }, { 37069, 10, -4 }, { 35304, 10, -4 }, { 29901, 10, -4 }, { 2923, 10, -3 }, { 28253, 10, -4 }, { 14847, 10, -4 }, { 2313, 10, -4 }, { 36008, 10, -4 }, { -6692, 10, -4 }, { -16241, 10, -4 }, { -25527, 10, -4 }, { -21556, 10, -4 }, { -38469, 10, -4 }, { -5916, 10, -4 }, { -43466, 10, -4 }, { 22417, 10, -4 }, { -30524, 10, -4 }, { -47438, 10, -4 }, { -53054, 10, -4 }, { 11651, 10, -4 }, { 45914, 10, -4 }, { 28463, 10, -4 }, { 33919, 10, -4 }, { 39066, 10, -4 }, { 27927, 10, -4 }, { 26183, 10, -4 }, { 12963, 10, -4 }, { 17823, 10, -4 }, { 42923, 10, -4 }, { 39651, 10, -4 }, { -11564, 10, -4 }, { -41807, 10, -4 }, { 2179, 10, -4 }, { -1525, 10, -3 }, { -413, 10, -3 }, { -27221, 10, -4 }, { -57503, 10, -4 }, { 7755, 10, -4 }, { 4205, 10, -4 }, { 14031, 10, -4 } }, y { { 43882, 10, -4 }, { 23221, 10, -4 }, { -31282, 10, -4 }, { -17585, 10, -4 }, { -22968, 10, -4 }, { -14743, 10, -4 }, { -57518, 10, -4 }, { -38862, 10, -4 }, { 34907, 10, -4 }, { 4056, 10, -4 }, { -4966, 10, -4 }, { -1255, 10, -4 }, { 179, 10, -2 }, { -19368, 10, -4 }, { -23424, 10, -4 }, { 26273, 10, -4 }, { 7114, 10, -4 }, { 20885, 10, -4 }, { 44993, 10, -4 }, { 38636, 10, -4 }, { -37845, 10, -4 }, { 4326, 10, -3 }, { 24049, 10, -4 }, { 12994, 10, -4 }, { 488, 10, -4 }, { 1482, 10, -3 }, { 56149, 10, -4 }, { -8366, 10, -4 }, { -44358, 10, -4 }, { -10193, 10, -4 }, { 4139, 10, -4 }, { -1979, 10, -3 }, { -65243, 10, -4 }, { -2088, 10, -4 }, { -3748, 10, -4 }, { 22007, 10, -4 }, { -26611, 10, -4 }, { 2982, 10, -4 }, { 27269, 10, -4 }, { 55608, 10, -4 }, { 40587, 10, -4 }, { -43245, 10, -4 }, { -38769, 10, -4 }, { -1673, 10, -4 }, { 2448, 10, -3 }, { 55968, 10, -4 }, { 58249, 10, -4 }, { 64417, 10, -4 }, { -19872, 10, -4 }, { 5656, 10, -4 }, { -65399, 10, -4 }, { -61192, 10, -4 }, { -75482, 10, -4 } }, z { { -4, 10, -2 }, { 11632, 10, -4 }, { 554, 10, -3 }, { 7997, 10, -4 }, { -11903, 10, -4 }, { -9307, 10, -4 }, { -5165, 10, -4 }, { 1811, 10, -4 }, { -6151, 10, -4 }, { 6161, 10, -4 }, { 17829, 10, -4 }, { -6684, 10, -4 }, { 8002, 10, -4 }, { 13887, 10, -4 }, { 1205, 10, -4 }, { -285, 10, -3 }, { -17544, 10, -4 }, { -15604, 10, -4 }, { 11343, 10, -4 }, { 599, 10, -3 }, { -2687, 10, -4 }, { -3376, 10, -4 }, { 1177, 10, -4 }, { 1026, 10, -4 }, { 5759, 10, -4 }, { -3846, 10, -4 }, { -1055, 10, -3 }, { 742, 10, -4 }, { -1678, 10, -4 }, { 5616, 10, -4 }, { -3989, 10, -4 }, { 588, 10, -4 }, { -4569, 10, -4 }, { 22382, 10, -4 }, { 25326, 10, -4 }, { 17981, 10, -4 }, { 21733, 10, -4 }, { -27508, 10, -4 }, { -24159, 10, -4 }, { 13297, 10, -4 }, { 2092, 10, -3 }, { 3888, 10, -4 }, { -12979, 10, -4 }, { 9419, 10, -4 }, { -7556, 10, -4 }, { -17912, 10, -4 }, { -15874, 10, -4 }, { -3605, 10, -4 }, { 9286, 10, -4 }, { -7799, 10, -4 }, { 5654, 10, -4 }, { -11487, 10, -4 }, { -7574, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0425DF3100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 640555, 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 { 35551, 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 { "10928967 22 18126026895717224215", "10940486 97 17542242159708066806", "11014199 57 18122350068942315226", "11285246 1 17898020031420314659", "11374522 175 18338783565005205959", "11828042 226 16538187374030417503", "1361 2 18123189271297216715", "14040222 75 14302459250281563685", "15320467 1 17042042940474400371", "15968369 26 18264468720095613259", "17492 89 18338234856228991938", "19930381 70 18410009974641846705", "20775530 9 18120655734403104352", "21133410 58 18120352488797255591", "21133410 62 17830996280972180343", "23516275 137 16049893005344034916", "23559900 14 18337950086801199729", "25222932 49 18127127700199144573", "325973 47 18409452474955204811", "3882209 13 17831825037587776763", "404807 78 17173222275633392946", "463206 1 18193279589624568897", "4756261 7 18117810336561699632", "5309563 4 18412827979709248933", "54324442 115 17331963820386492639", "56633871 153 18196098737897311049", "613672 6 18122602995149635280", "6201320 77 15263990334063473990", "9831232 110 18118684564301799087" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64241, 10, -2 }, { 1067, 10, -2 }, { 978, 10, -2 }, { 126, 10, -2 }, { 1103, 10, -2 }, { 443, 10, -2 }, { -1, 10, -2 }, { 1306, 10, -2 }, { -1, 10, -2 }, { -339, 10, -2 }, { -143, 10, -2 }, { -86, 10, -2 }, { -56, 10, -2 }, { 71, 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 { 1369215, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 364, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 183, 85, 75, 114, 176, 122, 44, 187, 72, 184, 26, 14, 175, 29, 45, 19, 161, 120, 23, 126, 110, 104, 76, 174, 62, 15, 141, 159, 162, 25, 88, 2, 87, 193, 9, 31, 168, 167, 188, 191, 59, 202, 142, 166, 12, 65, 39, 185, 61, 201, 46, 13, 86, 116, 123, 28, 124, 4, 112, 197, 93, 152, 148, 106, 98, 67, 80, 57, 32, 16, 79, 71, 94, 149, 68, 171, 129, 8, 52, 154, 33, 195, 17, 60, 113, 48, 143, 43, 97, 153, 160, 198, 164, 115, 181, 130, 58, 30, 81, 20, 140, 50, 203, 21, 40, 169, 27, 177, 147, 182, 56, 24, 163, 180, 42, 53, 127, 18, 128, 192, 170, 139, 144, 36, 11, 158, 91, 35, 90, 117, 200, 118, 102, 134, 145, 89, 5, 7, 111, 77, 92, 22, 186, 121, 101, 138, 100, 37, 96, 108, 95, 41, 194, 38, 178, 136, 51, 49, 137, 190, 83, 151, 103, 119, 131, 69, 74, 132, 66, 99, 196, 73, 34, 155, 135, 47, 133, 109, 63, 82, 199, 55, 146, 204, 84, 165, 64, 107, 70, 6, 125, 78, 54, 172, 173, 150, 105, 189, 205, 157, 179, 3, 156 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.33", "10 -0.14", "11 0.28", "12 0.08", "13 -0.15", "14 -0.29", "15 -0.06", "16 0.1", "17 -0.15", "18 -0.15", "19 0.41", "2 -0.08", "20 -0.14", "21 0.2", "22 0.05", "23 0.33", "24 0.05", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.14", "29 0.66", "3 -0.34", "30 -0.15", "31 -0.15", "32 1.16", "33 0.28", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "44 0.15", "45 0.15", "49 0.15", "5 -0.34", "50 0.15", "6 -0.16", "7 -0.43", "8 -0.57", "9 -0.57" } }, { 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 { 84, 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 { "7", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 2 9 20 22 23 rings", "6 10 12 13 16 17 18 rings", "6 24 25 26 28 30 31 rings", "6 6 10 11 12 14 15 rings" } } }, count { heavy-atom 33, 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 } } }