PC-Compounds ::= { { id { id cid 54691678 }, 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 }, element { br, s, s, s, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 16, 17, 17, 19, 19, 20, 21, 21, 21, 24, 24, 25, 25, 26, 27 }, aid2 { 26, 13, 15, 15, 21, 19, 22, 16, 37, 18, 23, 12, 18, 29, 22, 23, 33, 20, 22, 28, 13, 14, 16, 15, 28, 17, 18, 30, 20, 24, 25, 23, 31, 32, 26, 34, 27, 35, 27, 36 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, triple, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 69352, 10, -4 }, { -27934, 10, -4 }, { -28459, 10, -4 }, { 24103, 10, -4 }, { -27434, 10, -4 }, { -27984, 10, -4 }, { 545, 10, -4 }, { -28202, 10, -4 }, { 5993, 10, -4 }, { 23173, 10, -4 }, { -28905, 10, -4 }, { -28177, 10, -4 }, { -2792, 10, -3 }, { -28389, 10, -4 }, { -28281, 10, -4 }, { -27678, 10, -4 }, { -27699, 10, -4 }, { -27973, 10, -4 }, { 36075, 10, -4 }, { 33955, 10, -4 }, { -12954, 10, -4 }, { 17318, 10, -4 }, { -1365, 10, -4 }, { 46587, 10, -4 }, { 42683, 10, -4 }, { 55078, 10, -4 }, { 5317, 10, -3 }, { -28675, 10, -4 }, { -28392, 10, -4 }, { -2752, 10, -3 }, { -1176, 10, -3 }, { -13302, 10, -4 }, { 3216, 10, -4 }, { 48016, 10, -4 }, { 4128, 10, -3 }, { 59785, 10, -4 }, { -27287, 10, -4 } }, y { { -25334, 10, -4 }, { 5145, 10, -4 }, { 31939, 10, -4 }, { 2803, 10, -4 }, { -23567, 10, -4 }, { -41142, 10, -4 }, { 33796, 10, -4 }, { -18224, 10, -4 }, { 20844, 10, -4 }, { 14048, 10, -4 }, { 15491, 10, -4 }, { -7395, 10, -4 }, { -9582, 10, -4 }, { 6362, 10, -4 }, { 14341, 10, -4 }, { -2256, 10, -3 }, { -33086, 10, -4 }, { -3127, 10, -3 }, { -1778, 10, -4 }, { 5322, 10, -4 }, { 35691, 10, -4 }, { 13539, 10, -4 }, { 30136, 10, -4 }, { -1099, 10, -3 }, { 3108, 10, -4 }, { -12995, 10, -4 }, { -6047, 10, -4 }, { 11404, 10, -4 }, { -16425, 10, -4 }, { -43282, 10, -4 }, { 46553, 10, -4 }, { 31806, 10, -4 }, { 18754, 10, -4 }, { -1638, 10, -3 }, { 8482, 10, -4 }, { -7615, 10, -4 }, { -33018, 10, -4 } }, z { { 793, 10, -4 }, { -17566, 10, -4 }, { -3714, 10, -4 }, { -18847, 10, -4 }, { -28316, 10, -4 }, { 15979, 10, -4 }, { 7104, 10, -4 }, { 13371, 10, -4 }, { -11723, 10, -4 }, { 4345, 10, -4 }, { 32403, 10, -4 }, { 4695, 10, -4 }, { -8925, 10, -4 }, { 8143, 10, -4 }, { -3096, 10, -4 }, { -14622, 10, -4 }, { -6273, 10, -4 }, { 8647, 10, -4 }, { -7314, 10, -4 }, { 4542, 10, -4 }, { -12464, 10, -4 }, { -7391, 10, -4 }, { -4467, 10, -4 }, { -8663, 10, -4 }, { 15418, 10, -4 }, { 2251, 10, -4 }, { 14145, 10, -4 }, { 21544, 10, -4 }, { 2336, 10, -3 }, { -9972, 10, -4 }, { -13098, 10, -4 }, { -22677, 10, -4 }, { -21278, 10, -4 }, { -17987, 10, -4 }, { 24755, 10, -4 }, { 22633, 10, -4 }, { -30625, 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 "0342875E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519156, 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 { 55963, 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 { "10483366 6 18266437868765794189", "107951 10 16734954415820661709", "10928967 22 18041289841352999738", "11370993 144 17273985640408822292", "11552529 35 17775278408906812340", "12633257 1 18265356004477940017", "12655364 131 14403492764426017270", "12708847 88 8571113749796397855", "13583140 156 15339111334667507266", "14114206 34 16877936114302343604", "14659021 117 18261937622732674360", "14844126 61 18261670351170691568", "14950920 106 17704066279502823296", "15484559 13 13056577697306356574", "16994733 274 14188745001089990283", "17974551 9 16410179588295666401", "19315092 285 16123570219128293743", "19611394 137 18270943676243686176", "20775530 9 18049170156926013695", "21133410 52 16830357261983402540", "21133410 58 17835504300380524159", "21315759 227 17681265882560263386", "23728640 28 18262797363753670857", "3383291 50 18335134255414426297", "345986 75 17625564636925202859", "4015057 19 17701227335663731184", "484985 159 18114458972768551655", "508706 21 18337957783784183902", "602551 16 18336821980072620156", "613672 6 18118944022300217426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55619, 10, -2 }, { 1196, 10, -2 }, { 474, 10, -2 }, { 225, 10, -2 }, { 25, 10, 0 }, { 148, 10, -2 }, { -6, 10, -1 }, { 741, 10, -2 }, { -213, 10, -2 }, { -575, 10, -2 }, { 16, 10, -2 }, { -199, 10, -2 }, { 23, 10, -2 }, { -27, 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 { 1170158, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3183, 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 { 1, 32, 147, 39, 104, 192, 26, 6, 20, 160, 4, 210, 87, 219, 140, 73, 178, 156, 76, 92, 125, 187, 215, 40, 168, 226, 220, 15, 71, 98, 68, 102, 214, 103, 36, 204, 117, 64, 191, 124, 224, 119, 202, 198, 52, 225, 149, 72, 155, 28, 112, 83, 152, 212, 80, 203, 213, 111, 77, 12, 74, 176, 144, 50, 197, 56, 120, 3, 63, 101, 85, 79, 109, 8, 108, 206, 82, 84, 29, 132, 53, 116, 163, 133, 58, 209, 89, 130, 34, 59, 25, 115, 13, 54, 208, 164, 100, 221, 24, 17, 110, 139, 99, 128, 21, 148, 57, 7, 188, 2, 113, 93, 88, 218, 171, 81, 107, 170, 62, 154, 134, 129, 127, 61, 106, 217, 181, 222, 19, 167, 91, 118, 47, 200, 33, 60, 45, 30, 157, 169, 97, 78, 123, 14, 159, 46, 38, 135, 174, 70, 23, 11, 35, 172, 205, 165, 51, 66, 223, 22, 94, 193, 122, 201, 9, 141, 189, 182, 121, 185, 67, 43, 186, 153, 114, 199, 190, 41, 5, 150, 126, 95, 146, 151, 86, 158, 27, 166, 10, 143, 142, 136, 18, 227, 75, 173, 177, 145, 96, 65, 44, 49, 138, 207, 180, 184, 162, 216, 16, 195, 48, 42, 90, 105, 211, 196, 55, 37, 183, 194, 131, 161, 69, 137, 31, 179, 175 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.11", "10 -0.57", "11 -0.56", "12 0.06", "13 -0.01", "14 0.02", "15 0.1", "16 0.12", "17 -0.14", "18 0.62", "19 0.04", "2 -0.08", "20 0.23", "21 0.29", "22 0.44", "23 0.57", "24 -0.15", "25 -0.15", "26 0.11", "27 -0.15", "28 0.54", "29 0.37", "3 -0.29", "30 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.45", "4 -0.08", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49", "9 -0.49" } }, { 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 { "11", "1 1 hydrophobe", "1 11 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 2 12 13 14 15 rings", "5 4 10 19 20 22 rings", "6 19 20 24 25 26 27 rings", "6 8 12 13 16 17 18 rings" } } }, count { heavy-atom 28, 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 45 } } }