PC-Compounds ::= { { id { id cid 45281074 }, 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, 58, 59, 60, 61 }, element { o, n, n, n, n, 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, 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, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 26, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 25, 7, 9, 36, 4, 13, 22, 23, 22, 23, 24, 25, 53, 8, 12, 33, 11, 15, 10, 34, 35, 13, 37, 38, 14, 16, 39, 40, 41, 42, 43, 17, 19, 18, 44, 20, 45, 18, 46, 47, 21, 48, 21, 49, 50, 51, 25, 28, 29, 27, 28, 31, 30, 32, 52, 30, 54, 55, 56, 57, 58, 59, 60, 61 }, order { double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 12, below 33, parity clockwise, type tetrahedral } }, 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, 58, 59, 60, 61 }, conformers { { x { { 13223, 10, -4 }, { -44965, 10, -4 }, { -17432, 10, -4 }, { -8819, 10, -4 }, { 2101, 10, -4 }, { 25116, 10, -4 }, { -45278, 10, -4 }, { -31535, 10, -4 }, { -4227, 10, -3 }, { -42067, 10, -4 }, { -26837, 10, -4 }, { -53849, 10, -4 }, { -31179, 10, -4 }, { -13737, 10, -4 }, { -23433, 10, -4 }, { -34853, 10, -4 }, { -5721, 10, -4 }, { -10552, 10, -4 }, { -9039, 10, -4 }, { -30023, 10, -4 }, { -17142, 10, -4 }, { -10349, 10, -4 }, { 2764, 10, -4 }, { 37442, 10, -4 }, { 13765, 10, -4 }, { 59527, 10, -4 }, { 61712, 10, -4 }, { 47393, 10, -4 }, { 39625, 10, -4 }, { 51759, 10, -4 }, { 70027, 10, -4 }, { 74627, 10, -4 }, { -51263, 10, -4 }, { -32786, 10, -4 }, { -50134, 10, -4 }, { -53949, 10, -4 }, { -40374, 10, -4 }, { -51799, 10, -4 }, { -54258, 10, -4 }, { -64144, 10, -4 }, { -4997, 10, -3 }, { -30825, 10, -4 }, { -32284, 10, -4 }, { -26901, 10, -4 }, { -44946, 10, -4 }, { 4386, 10, -4 }, { -4249, 10, -4 }, { 998, 10, -4 }, { -3631, 10, -3 }, { -13386, 10, -4 }, { -142, 10, -2 }, { 45652, 10, -4 }, { 24443, 10, -4 }, { 32411, 10, -4 }, { 53306, 10, -4 }, { 66748, 10, -4 }, { 72389, 10, -4 }, { 7913, 10, -3 }, { 74705, 10, -4 }, { 82977, 10, -4 }, { 76328, 10, -4 } }, y { { -11085, 10, -4 }, { -9823, 10, -4 }, { -30232, 10, -4 }, { -24005, 10, -4 }, { -25037, 10, -4 }, { -11853, 10, -4 }, { 4834, 10, -4 }, { 10734, 10, -4 }, { -13552, 10, -4 }, { -28763, 10, -4 }, { 19806, 10, -4 }, { 8536, 10, -4 }, { -34981, 10, -4 }, { 25024, 10, -4 }, { 6862, 10, -4 }, { 23814, 10, -4 }, { 21017, 10, -4 }, { 11994, 10, -4 }, { 34097, 10, -4 }, { 32837, 10, -4 }, { 37969, 10, -4 }, { -30613, 10, -4 }, { -20949, 10, -4 }, { -5739, 10, -4 }, { -14304, 10, -4 }, { 1714, 10, -4 }, { 6317, 10, -4 }, { -4314, 10, -4 }, { -1137, 10, -4 }, { 4894, 10, -4 }, { 315, 10, -3 }, { 12789, 10, -4 }, { 8654, 10, -4 }, { -9367, 10, -4 }, { -9676, 10, -4 }, { -13754, 10, -4 }, { -31345, 10, -4 }, { -3297, 10, -3 }, { 19413, 10, -4 }, { 4966, 10, -4 }, { 4225, 10, -4 }, { -4585, 10, -3 }, { -32699, 10, -4 }, { -207, 10, -4 }, { 20308, 10, -4 }, { 24884, 10, -4 }, { 8976, 10, -4 }, { 38232, 10, -4 }, { 35855, 10, -4 }, { 4499, 10, -3 }, { -35066, 10, -4 }, { -791, 10, -3 }, { -14927, 10, -4 }, { -1879, 10, -4 }, { 8429, 10, -4 }, { -986, 10, -4 }, { 13709, 10, -4 }, { -2209, 10, -4 }, { 1584, 10, -3 }, { 585, 10, -3 }, { 218, 10, -2 } }, z { { -15961, 10, -4 }, { -6296, 10, -4 }, { 4074, 10, -4 }, { -4115, 10, -4 }, { 14785, 10, -4 }, { 4253, 10, -4 }, { -767, 10, -3 }, { -8349, 10, -4 }, { 7466, 10, -4 }, { 8899, 10, -4 }, { 1287, 10, -4 }, { -19883, 10, -4 }, { 116, 10, -4 }, { 75, 10, -4 }, { -19027, 10, -4 }, { 121, 10, -2 }, { -10738, 10, -4 }, { -20219, 10, -4 }, { 9712, 10, -4 }, { 21582, 10, -4 }, { 2039, 10, -3 }, { 1538, 10, -3 }, { 2327, 10, -4 }, { 883, 10, -4 }, { -3831, 10, -4 }, { 724, 10, -3 }, { -5747, 10, -4 }, { 10554, 10, -4 }, { -12103, 10, -4 }, { -15416, 10, -4 }, { 17763, 10, -4 }, { -9533, 10, -4 }, { 591, 10, -4 }, { 11001, 10, -4 }, { 14063, 10, -4 }, { -9102, 10, -4 }, { 19421, 10, -4 }, { 6096, 10, -4 }, { -2118, 10, -3 }, { -18663, 10, -4 }, { -2918, 10, -3 }, { 1404, 10, -4 }, { -10529, 10, -4 }, { -26517, 10, -4 }, { 13845, 10, -4 }, { -11863, 10, -4 }, { -28533, 10, -4 }, { 8981, 10, -4 }, { 2991, 10, -3 }, { 27777, 10, -4 }, { 24464, 10, -4 }, { 2067, 10, -3 }, { 13939, 10, -4 }, { -20114, 10, -4 }, { -25578, 10, -4 }, { 27364, 10, -4 }, { 19438, 10, -4 }, { 14887, 10, -4 }, { -20055, 10, -4 }, { -8123, 10, -4 }, { -3551, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B2EF3200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 91287, 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 { 53522, 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 { "10454371 7 18337403733498436892", "11135609 187 18190451655321057749", "12788726 201 18341892978558918896", "14068700 675 18265338485548984847", "15351334 14 16342605906625839092", "15876981 60 18118405270119313095", "15968369 153 17845647200762257104", "18336668 15 17895760728515268415", "18603816 31 14634859852168929424", "354706 132 18269285586581213644", "392239 28 18412268358535025281", "469060 322 17240492411466053919", "5171179 24 17982157131190337975", "550186 7 18130514054289173870", "6299153 45 17823123563496661210", "7226269 152 18408323319278061110" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62777, 10, -2 }, { 147, 10, -1 }, { 456, 10, -2 }, { 202, 10, -2 }, { 2967, 10, -2 }, { 19, 10, -2 }, { 1, 10, -2 }, { -25, 10, -1 }, { 1, 10, 0 }, { -668, 10, -2 }, { -289, 10, -2 }, { -54, 10, -2 }, { -108, 10, -2 }, { -66, 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 { 1353069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3465, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 133, 58, 74, 8, 19, 15, 30, 105, 2, 132, 4, 10, 3, 156, 7, 120, 100, 123, 176, 26, 27, 6, 124, 25, 61, 53, 178, 81, 160, 93, 95, 70, 129, 147, 49, 163, 79, 166, 150, 134, 55, 24, 60, 116, 121, 47, 162, 131, 66, 40, 108, 155, 62, 17, 36, 82, 114, 145, 154, 112, 23, 11, 90, 110, 144, 51, 130, 43, 5, 122, 76, 56, 63, 179, 48, 75, 83, 151, 44, 96, 165, 115, 109, 22, 138, 101, 41, 20, 159, 35, 42, 153, 169, 88, 148, 98, 91, 152, 99, 119, 103, 31, 67, 52, 86, 149, 143, 177, 39, 157, 97, 34, 21, 14, 135, 171, 28, 32, 104, 107, 94, 140, 117, 111, 181, 29, 127, 146, 59, 38, 68, 175, 37, 12, 168, 92, 33, 77, 170, 71, 50, 85, 45, 84, 126, 102, 16, 78, 174, 80, 161, 128, 125, 9, 172, 167, 65, 89, 13, 137, 173, 73, 118, 180, 64, 164, 106, 141, 158, 46, 87, 139, 136, 18, 54, 57, 113, 142, 72, 69 } } } } }, 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 -0.57", "13 0.26", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.9", "20 -0.15", "21 -0.15", "22 0.04", "23 0.43", "24 0.12", "25 0.72", "26 -0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 0.31", "30 -0.15", "31 0.14", "32 0.14", "36 0.36", "4 -0.71", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "6 -0.55", "7 0.41", "8 -0.14", "9 0.27" } }, { 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 { 9, 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 acceptor", "1 2 cation", "1 2 donor", "1 6 donor", "3 3 5 22 cation", "3 4 5 23 cation", "5 3 4 5 22 23 rings", "6 11 14 16 19 20 21 rings", "6 24 26 27 28 29 30 rings", "6 8 11 14 15 17 18 rings" } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }