PC-Compounds ::= { { id { id cid 70181018 }, 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 }, element { f, o, o, o, o, o, 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, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 7, 9, 11, 20, 17, 51, 26, 28, 26, 8, 12, 30, 11, 31, 32, 10, 16, 13, 15, 33, 34, 35, 36, 37, 19, 38, 39, 15, 17, 18, 40, 17, 41, 22, 23, 42, 43, 44, 21, 45, 46, 26, 47, 48, 24, 49, 25, 50, 27, 52, 27, 53, 29, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 12, below 30, parity any, 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 }, conformers { { x { { 71825, 10, -4 }, { -23059, 10, -4 }, { -40006, 10, -4 }, { 13452, 10, -4 }, { -20905, 10, -4 }, { -17874, 10, -4 }, { -28193, 10, -4 }, { -42858, 10, -4 }, { -9716, 10, -4 }, { -1129, 10, -4 }, { -4471, 10, -3 }, { -26508, 10, -4 }, { -6294, 10, -4 }, { 1743, 10, -3 }, { 12444, 10, -4 }, { -4731, 10, -4 }, { 8843, 10, -4 }, { 3156, 10, -3 }, { -7785, 10, -4 }, { -45398, 10, -4 }, { -40197, 10, -4 }, { 40498, 10, -4 }, { 36224, 10, -4 }, { 541, 10, -2 }, { 49826, 10, -4 }, { -25091, 10, -4 }, { 58764, 10, -4 }, { -6747, 10, -4 }, { -3766, 10, -4 }, { -2273, 10, -3 }, { -48548, 10, -4 }, { -47, 10, -1 }, { -55367, 10, -4 }, { -39123, 10, -4 }, { -15943, 10, -4 }, { -30564, 10, -4 }, { -31587, 10, -4 }, { 566, 10, -4 }, { -15922, 10, -4 }, { 19109, 10, -4 }, { -11418, 10, -4 }, { -14753, 10, -4 }, { -11635, 10, -4 }, { 1808, 10, -4 }, { -42579, 10, -4 }, { -56336, 10, -4 }, { -44266, 10, -4 }, { -43444, 10, -4 }, { 37028, 10, -4 }, { 29388, 10, -4 }, { 604, 10, -3 }, { 61063, 10, -4 }, { 53462, 10, -4 }, { -3004, 10, -4 }, { -1891, 10, -4 }, { -7597, 10, -4 }, { -8712, 10, -4 }, { 6997, 10, -4 } }, y { { -4585, 10, -4 }, { 14557, 10, -4 }, { -618, 10, -4 }, { 297, 10, -3 }, { -31231, 10, -4 }, { -21875, 10, -4 }, { 25581, 10, -4 }, { 23117, 10, -4 }, { 11856, 10, -4 }, { 12224, 10, -4 }, { 10751, 10, -4 }, { 38257, 10, -4 }, { 15557, 10, -4 }, { 6349, 10, -4 }, { 9469, 10, -4 }, { 8737, 10, -4 }, { 5984, 10, -4 }, { 3504, 10, -4 }, { 3192, 10, -4 }, { -12666, 10, -4 }, { -24664, 10, -4 }, { 13851, 10, -4 }, { -9576, 10, -4 }, { 11119, 10, -4 }, { -12309, 10, -4 }, { -25574, 10, -4 }, { -196, 10, -3 }, { -32831, 10, -4 }, { -39185, 10, -4 }, { 27014, 10, -4 }, { 21656, 10, -4 }, { 31848, 10, -4 }, { 9704, 10, -4 }, { 11692, 10, -4 }, { 40181, 10, -4 }, { 4697, 10, -3 }, { 37333, 10, -4 }, { 22638, 10, -4 }, { 20753, 10, -4 }, { 9774, 10, -4 }, { 8233, 10, -4 }, { -3993, 10, -4 }, { 602, 10, -3 }, { -1887, 10, -4 }, { -13549, 10, -4 }, { -12435, 10, -4 }, { -33985, 10, -4 }, { -23626, 10, -4 }, { 24103, 10, -4 }, { -17758, 10, -4 }, { 3214, 10, -4 }, { 19171, 10, -4 }, { -2249, 10, -3 }, { -39246, 10, -4 }, { -23029, 10, -4 }, { -32949, 10, -4 }, { -48917, 10, -4 }, { -40554, 10, -4 } }, z { { -5872, 10, -4 }, { 4675, 10, -4 }, { -7943, 10, -4 }, { -23558, 10, -4 }, { 6166, 10, -4 }, { -14703, 10, -4 }, { -2753, 10, -4 }, { -6334, 10, -4 }, { 3228, 10, -4 }, { 14214, 10, -4 }, { -15059, 10, -4 }, { 5512, 10, -4 }, { 27821, 10, -4 }, { -96, 10, -4 }, { 12551, 10, -4 }, { -9419, 10, -4 }, { -11082, 10, -4 }, { -1606, 10, -4 }, { 36638, 10, -4 }, { -13211, 10, -4 }, { -541, 10, -3 }, { -4366, 10, -4 }, { -288, 10, -4 }, { -5804, 10, -4 }, { -1728, 10, -4 }, { -5545, 10, -4 }, { -4485, 10, -4 }, { 7522, 10, -4 }, { 20936, 10, -4 }, { -12162, 10, -4 }, { 2938, 10, -4 }, { -11501, 10, -4 }, { -1742, 10, -3 }, { -24435, 10, -4 }, { 7652, 10, -4 }, { 274, 10, -4 }, { 15175, 10, -4 }, { 32644, 10, -4 }, { 27338, 10, -4 }, { 21151, 10, -4 }, { -17976, 10, -4 }, { 32185, 10, -4 }, { 46486, 10, -4 }, { 3809, 10, -3 }, { -23772, 10, -4 }, { -12518, 10, -4 }, { -9449, 10, -4 }, { 5015, 10, -4 }, { -5425, 10, -4 }, { 1862, 10, -4 }, { -29849, 10, -4 }, { -7953, 10, -4 }, { -703, 10, -4 }, { -533, 10, -4 }, { 6918, 10, -4 }, { 29082, 10, -4 }, { 21779, 10, -4 }, { 22304, 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 "042EE09A00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 705963, 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 { 35533, 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 { "105312 117 14707208803196290801", "12166972 35 14476380708485332941", "12788726 201 18410287047024170442", "12969540 114 15430032149759231920", "13941206 138 18113893845224929155", "14114206 34 18193811895408079959", "14251740 79 18412263943271805979", "14251757 5 18262234550885573791", "14931854 50 18338783555834633159", "15463212 79 18262232231566330369", "17138139 8 18200007604480836671", "20642791 178 17619613693569954521", "23419403 2 17345178094709969657", "23559900 14 18271231824497436496", "3027735 51 18411986853488944378", "5283173 99 18412541020365522748", "70634741 139 18339647858084166548", "7226269 152 18201720630796087333", "9862886 166 18272365382420184012", "9925002 15 12398597258548762321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56019, 10, -2 }, { 1118, 10, -2 }, { 404, 10, -2 }, { 224, 10, -2 }, { 1567, 10, -2 }, { 272, 10, -2 }, { -222, 10, -2 }, { -38, 10, -2 }, { 613, 10, -2 }, { -529, 10, -2 }, { -133, 10, -2 }, { -112, 10, -2 }, { 0, 10, 0 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1161839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3226, 10, -1 } } } } }, 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 { 3, 240, 209, 199, 51, 167, 262, 233, 198, 160, 56, 190, 172, 141, 71, 210, 100, 215, 212, 154, 13, 78, 223, 231, 140, 131, 175, 213, 259, 204, 112, 48, 130, 244, 54, 226, 148, 207, 162, 151, 136, 25, 191, 74, 225, 37, 252, 63, 107, 228, 206, 202, 114, 69, 84, 57, 86, 169, 105, 156, 68, 19, 221, 93, 187, 24, 36, 159, 12, 255, 134, 108, 118, 235, 153, 49, 243, 41, 66, 97, 216, 158, 39, 139, 177, 117, 110, 81, 248, 144, 125, 18, 83, 80, 258, 188, 52, 129, 14, 44, 135, 237, 95, 205, 150, 224, 251, 113, 232, 254, 53, 227, 201, 178, 58, 64, 229, 168, 123, 261, 257, 75, 65, 157, 200, 218, 82, 103, 45, 253, 16, 121, 9, 101, 260, 91, 104, 61, 247, 55, 195, 90, 183, 1, 173, 256, 98, 214, 17, 126, 164, 29, 236, 88, 142, 239, 111, 146, 197, 122, 217, 10, 40, 246, 186, 147, 145, 115, 208, 79, 143, 21, 92, 245, 182, 138, 22, 72, 133, 137, 176, 238, 161, 26, 106, 128, 196, 174, 5, 211, 220, 102, 152, 171, 124, 170, 189, 60, 116, 20, 163, 181, 194, 2, 6, 234, 192, 222, 264, 249, 23, 165, 193, 15, 8, 119, 7, 30, 155, 99, 42, 43, 34, 70, 33, 73, 250, 89, 132, 127, 149, 241, 46, 87, 38, 166, 76, 242, 27, 180, 184, 230, 62, 32, 219, 77, 47, 94, 59, 67, 31, 203, 109, 28, 50, 35, 185, 96, 85, 179, 120, 11, 263, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 -0.14", "11 0.28", "13 0.14", "15 -0.15", "16 -0.15", "17 0.08", "2 -0.36", "20 0.28", "21 0.06", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.66", "27 0.19", "28 0.28", "3 -0.56", "4 -0.53", "40 0.15", "41 0.15", "49 0.15", "5 -0.43", "50 0.15", "51 0.45", "52 0.15", "53 0.15", "6 -0.57", "7 0.28", "9 0.08" } }, { 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 { 12, 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 { "7", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "6 18 22 23 24 25 27 rings", "6 9 10 14 15 16 17 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }