PC-Compounds ::= { { id { id cid 9923199 }, 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 }, element { o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 5, 45, 23, 57, 23, 5, 6, 24, 25, 11, 26, 10, 27, 28, 8, 9, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 13, 37, 15, 38, 39, 40, 16, 41, 42, 43, 44, 17, 46, 20, 47, 48, 19, 21, 49, 50, 22, 51, 52, 21, 53, 54, 23, 55, 56 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 11, bottom 4, below 26, parity counterclockwise, type tetrahedral }, planar { left 11, ltop 5, lbottom 37, right 13, rtop 9, rbottom 40, parity same, type planar }, planar { left 14, ltop 10, lbottom 41, right 16, rtop 17, rbottom 46, parity same, type planar }, planar { left 20, ltop 17, lbottom 53, right 21, rtop 18, rbottom 54, parity same, type planar } }, 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 }, conformers { { x { { 23721, 10, -4 }, { 12799, 10, -4 }, { -858, 10, -3 }, { 5603, 10, -4 }, { 18829, 10, -4 }, { -499, 10, -4 }, { 25699, 10, -4 }, { 24294, 10, -4 }, { 35537, 10, -4 }, { -13595, 10, -4 }, { 29338, 10, -4 }, { 14174, 10, -4 }, { 36373, 10, -4 }, { -25484, 10, -4 }, { 12837, 10, -4 }, { -34987, 10, -4 }, { -3513, 10, -3 }, { -21438, 10, -4 }, { -18001, 10, -4 }, { -41762, 10, -4 }, { -36069, 10, -4 }, { -3244, 10, -4 }, { -414, 10, -4 }, { -157, 10, -3 }, { 704, 10, -3 }, { 17077, 10, -4 }, { -2214, 10, -4 }, { 6686, 10, -4 }, { 28872, 10, -4 }, { 15802, 10, -4 }, { 21448, 10, -4 }, { 34126, 10, -4 }, { 32555, 10, -4 }, { 45526, 10, -4 }, { -16155, 10, -4 }, { -11743, 10, -4 }, { 31481, 10, -4 }, { 4354, 10, -4 }, { 17116, 10, -4 }, { 43522, 10, -4 }, { -26331, 10, -4 }, { 5511, 10, -4 }, { 9506, 10, -4 }, { 22406, 10, -4 }, { 31708, 10, -4 }, { -4321, 10, -3 }, { -25045, 10, -4 }, { -40661, 10, -4 }, { -18526, 10, -4 }, { -15351, 10, -4 }, { -24188, 10, -4 }, { -20662, 10, -4 }, { -52516, 10, -4 }, { -42321, 10, -4 }, { 2947, 10, -4 }, { -468, 10, -4 }, { 14957, 10, -4 } }, y { { 31555, 10, -4 }, { 862, 10, -4 }, { 8181, 10, -4 }, { 2645, 10, -3 }, { 21724, 10, -4 }, { 16816, 10, -4 }, { -13721, 10, -4 }, { -27617, 10, -4 }, { -4624, 10, -4 }, { 21558, 10, -4 }, { 199, 10, -2 }, { -36933, 10, -4 }, { 8827, 10, -4 }, { 23446, 10, -4 }, { -50408, 10, -4 }, { 14348, 10, -4 }, { 507, 10, -4 }, { -17824, 10, -4 }, { -7868, 10, -4 }, { -10095, 10, -4 }, { -18147, 10, -4 }, { -8129, 10, -4 }, { 1194, 10, -4 }, { 28144, 10, -4 }, { 36306, 10, -4 }, { 12555, 10, -4 }, { 7114, 10, -4 }, { 15091, 10, -4 }, { -14864, 10, -4 }, { -9009, 10, -4 }, { -26398, 10, -4 }, { -32492, 10, -4 }, { -3607, 10, -4 }, { -9146, 10, -4 }, { 14628, 10, -4 }, { 31139, 10, -4 }, { 28716, 10, -4 }, { -32062, 10, -4 }, { -38542, 10, -4 }, { 9483, 10, -4 }, { 3318, 10, -3 }, { -56647, 10, -4 }, { -49167, 10, -4 }, { -55721, 10, -4 }, { 27952, 10, -4 }, { 1721, 10, -3 }, { -2799, 10, -4 }, { 942, 10, -4 }, { -27927, 10, -4 }, { -15706, 10, -4 }, { -10056, 10, -4 }, { 23, 10, -2 }, { -11082, 10, -4 }, { -25162, 10, -4 }, { -5219, 10, -4 }, { -18268, 10, -4 }, { 6882, 10, -4 } }, z { { -10182, 10, -4 }, { -34643, 10, -4 }, { -37339, 10, -4 }, { 5144, 10, -4 }, { -1078, 10, -4 }, { 15458, 10, -4 }, { 13111, 10, -4 }, { 6826, 10, -4 }, { 5719, 10, -4 }, { 21893, 10, -4 }, { 9519, 10, -4 }, { 13537, 10, -4 }, { 1235, 10, -3 }, { 12877, 10, -4 }, { 6627, 10, -4 }, { 10227, 10, -4 }, { 16075, 10, -4 }, { -4849, 10, -4 }, { -15972, 10, -4 }, { 7676, 10, -4 }, { -1434, 10, -4 }, { -20014, 10, -4 }, { -31531, 10, -4 }, { -2991, 10, -4 }, { 9778, 10, -4 }, { -6747, 10, -4 }, { 10649, 10, -4 }, { 23556, 10, -4 }, { 23556, 10, -4 }, { 13354, 10, -4 }, { -3705, 10, -4 }, { 6822, 10, -4 }, { -4774, 10, -4 }, { 5636, 10, -4 }, { 30003, 10, -4 }, { 26928, 10, -4 }, { 15555, 10, -4 }, { 1372, 10, -3 }, { 23975, 10, -4 }, { 2054, 10, -3 }, { 8092, 10, -4 }, { 1184, 10, -3 }, { -3726, 10, -4 }, { 6546, 10, -4 }, { -14407, 10, -4 }, { 3716, 10, -4 }, { 18744, 10, -4 }, { 25552, 10, -4 }, { -7998, 10, -4 }, { 4011, 10, -4 }, { -24778, 10, -4 }, { -12843, 10, -4 }, { 909, 10, -3 }, { -6894, 10, -4 }, { -11482, 10, -4 }, { -23105, 10, -4 }, { -42082, 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 "00976A7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 11424, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45729, 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 { "10064457 181 17829885787054829830", "15403338 16 18341320159330203791", "23598288 3 17917414419964732913", "35225 105 17034767394813289587", "7097593 13 18268149764529089267" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 655, 10, -2 }, { 497, 10, -2 }, { 314, 10, -2 }, { 228, 10, -2 }, { 41, 10, -1 }, { -444, 10, -2 }, { 59, 10, -2 }, { 356, 10, -2 }, { -327, 10, -2 }, { 244, 10, -2 }, { 43, 10, -2 }, { -43, 10, -2 }, { -179, 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 { 853497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2819, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 185, 178, 212, 183, 134, 181, 9, 199, 141, 147, 7, 172, 152, 146, 11, 120, 107, 137, 159, 204, 116, 82, 184, 2, 105, 118, 182, 84, 126, 41, 4, 213, 99, 191, 15, 168, 64, 59, 32, 113, 18, 70, 115, 13, 208, 124, 135, 103, 193, 3, 85, 203, 110, 117, 130, 167, 104, 77, 53, 45, 188, 19, 148, 51, 73, 151, 121, 90, 49, 164, 74, 171, 14, 22, 86, 125, 94, 89, 192, 187, 72, 54, 43, 12, 166, 44, 173, 81, 144, 5, 23, 133, 143, 157, 215, 154, 195, 158, 165, 132, 101, 162, 98, 58, 50, 56, 20, 211, 34, 109, 140, 97, 28, 95, 92, 207, 170, 175, 150, 122, 87, 139, 209, 60, 39, 102, 136, 119, 100, 197, 48, 177, 106, 80, 57, 42, 169, 161, 27, 131, 79, 205, 138, 31, 179, 163, 21, 196, 142, 65, 36, 83, 160, 186, 37, 16, 189, 61, 201, 206, 129, 194, 71, 96, 62, 52, 40, 69, 198, 29, 128, 68, 33, 76, 123, 24, 75, 216, 114, 38, 214, 153, 210, 88, 35, 145, 10, 200, 67, 111, 127, 174, 190, 25, 66, 112, 55, 149, 176, 93, 63, 155, 202, 46, 17, 78, 108, 91, 8, 47, 180, 156, 26, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 0.14", "11 -0.29", "13 -0.29", "14 -0.29", "16 -0.29", "17 0.28", "18 0.14", "2 -0.65", "20 -0.29", "21 -0.29", "22 0.06", "23 0.66", "3 -0.57", "37 0.15", "40 0.15", "41 0.15", "45 0.4", "46 0.15", "5 0.42", "53 0.15", "54 0.15", "57 0.5", "9 0.14" } }, { 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 { 15, 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 { "9", "1 1 acceptor", "1 1 donor", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 18 19 21 22 hydrophobe", "4 4 6 10 14 hydrophobe", "5 7 8 9 12 13 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }