PC-Compounds ::= { { id { id cid 71210818 }, 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 }, element { 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 26, 28, 8, 19, 11, 21, 12, 51, 10, 14, 44, 8, 10, 16, 30, 9, 31, 13, 32, 33, 34, 35, 12, 15, 36, 14, 37, 18, 38, 39, 40, 41, 17, 42, 43, 45, 46, 47, 20, 48, 49, 19, 22, 23, 21, 24, 25, 26, 50, 27, 52, 28, 53, 29, 54, 27, 55, 29, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 16, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 3, top 9, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 12, bottom 15, below 36, parity any, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 14, below 37, 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 }, conformers { { x { { -48957, 10, -4 }, { -33186, 10, -4 }, { 1249, 10, -4 }, { 1917, 10, -3 }, { 47734, 10, -4 }, { 29061, 10, -4 }, { 17344, 10, -4 }, { 3926, 10, -4 }, { -7124, 10, -4 }, { 2693, 10, -3 }, { 26655, 10, -4 }, { 39696, 10, -4 }, { -20218, 10, -4 }, { 3762, 10, -3 }, { 18826, 10, -4 }, { 23102, 10, -4 }, { 6167, 10, -4 }, { -22198, 10, -4 }, { -11486, 10, -4 }, { -67, 10, -3 }, { 6149, 10, -4 }, { -34846, 10, -4 }, { -13506, 10, -4 }, { -13977, 10, -4 }, { -383, 10, -4 }, { -36812, 10, -4 }, { -26159, 10, -4 }, { -20443, 10, -4 }, { -13662, 10, -4 }, { 16003, 10, -4 }, { 4543, 10, -4 }, { -4902, 10, -4 }, { -8341, 10, -4 }, { 36569, 10, -4 }, { 23254, 10, -4 }, { 28972, 10, -4 }, { 45061, 10, -4 }, { -20057, 10, -4 }, { -28524, 10, -4 }, { 47481, 10, -4 }, { 33823, 10, -4 }, { 24704, 10, -4 }, { 15711, 10, -4 }, { 20074, 10, -4 }, { 24117, 10, -4 }, { 33027, 10, -4 }, { 16807, 10, -4 }, { -529, 10, -4 }, { 8707, 10, -4 }, { -43252, 10, -4 }, { 5617, 10, -3 }, { -5257, 10, -4 }, { -19403, 10, -4 }, { 4832, 10, -4 }, { -27702, 10, -4 }, { -18719, 10, -4 } }, y { { 2151, 10, -4 }, { 27811, 10, -4 }, { -18802, 10, -4 }, { 1272, 10, -3 }, { 18729, 10, -4 }, { -10506, 10, -4 }, { -32326, 10, -4 }, { -25224, 10, -4 }, { -3512, 10, -3 }, { -23897, 10, -4 }, { 19273, 10, -4 }, { 11577, 10, -4 }, { -27536, 10, -4 }, { -268, 10, -3 }, { 19673, 10, -4 }, { -35246, 10, -4 }, { 27908, 10, -4 }, { -1777, 10, -3 }, { -13919, 10, -4 }, { 24012, 10, -4 }, { 16842, 10, -4 }, { -12176, 10, -4 }, { -4924, 10, -4 }, { 27783, 10, -4 }, { 13165, 10, -4 }, { -3096, 10, -4 }, { 494, 10, -4 }, { 2421, 10, -3 }, { 16873, 10, -4 }, { -41875, 10, -4 }, { -17404, 10, -4 }, { -40646, 10, -4 }, { -42449, 10, -4 }, { -29131, 10, -4 }, { -23418, 10, -4 }, { 29508, 10, -4 }, { 11264, 10, -4 }, { -21993, 10, -4 }, { -34677, 10, -4 }, { -7467, 10, -4 }, { -2538, 10, -4 }, { 23955, 10, -4 }, { 9609, 10, -4 }, { -583, 10, -3 }, { -26137, 10, -4 }, { -39801, 10, -4 }, { -42256, 10, -4 }, { 2643, 10, -3 }, { 38565, 10, -4 }, { -14905, 10, -4 }, { 13971, 10, -4 }, { -2067, 10, -4 }, { 3347, 10, -3 }, { 7441, 10, -4 }, { 7536, 10, -4 }, { 14046, 10, -4 } }, z { { -15406, 10, -4 }, { 16437, 10, -4 }, { -7401, 10, -4 }, { 9027, 10, -4 }, { -12413, 10, -4 }, { 594, 10, -4 }, { 3831, 10, -4 }, { 5159, 10, -4 }, { 8806, 10, -4 }, { -4798, 10, -4 }, { -1326, 10, -4 }, { -3034, 10, -4 }, { 1058, 10, -3 }, { -8203, 10, -4 }, { -14438, 10, -4 }, { 17739, 10, -4 }, { -12437, 10, -4 }, { -654, 10, -4 }, { -8823, 10, -4 }, { 352, 10, -4 }, { 10271, 10, -4 }, { -29, 10, -2 }, { -19323, 10, -4 }, { 2588, 10, -4 }, { 22062, 10, -4 }, { -1331, 10, -3 }, { -2154, 10, -3 }, { 14425, 10, -4 }, { 24137, 10, -4 }, { -1425, 10, -4 }, { 12856, 10, -4 }, { 17985, 10, -4 }, { 718, 10, -4 }, { -5268, 10, -4 }, { -15129, 10, -4 }, { 1937, 10, -4 }, { 6532, 10, -4 }, { 20043, 10, -4 }, { 1097, 10, -3 }, { -8882, 10, -4 }, { -18493, 10, -4 }, { -22627, 10, -4 }, { -17455, 10, -4 }, { 1558, 10, -4 }, { 23735, 10, -4 }, { 16877, 10, -4 }, { 23298, 10, -4 }, { -20988, 10, -4 }, { -11937, 10, -4 }, { 3428, 10, -4 }, { -13271, 10, -4 }, { -25793, 10, -4 }, { -4921, 10, -4 }, { 29688, 10, -4 }, { -29661, 10, -4 }, { 33321, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043E974200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 692783, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 55879, 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 { "10165383 225 16680646688581127489", "104564 63 18131078146624787052", "10708813 3 18267872678877059980", "1100329 8 17980486659120476826", "11513181 2 17774164478794658935", "11578080 2 14924806479966374362", "12035759 4 18411133610942688176", "12156800 1 17114452142014731702", "12403259 226 17329433255767894234", "12539773 59 17843391887079046463", "12788726 201 18059860558006368521", "128993 33 17181642404292830567", "1361 2 16175643630511312885", "14117953 113 16683446508920808493", "14931854 50 18412823603185112933", "15297060 5 16914536532697447347", "17093844 170 18337375128499319240", "17138139 8 18131058359852931461", "17492 54 17040610814047475957", "17921350 177 16591916898930431100", "20905425 154 18201997724921902685", "3027735 51 18201167606543768010", "35225 105 17470788463187735707", "3524813 1 17902230340637652222", "469060 322 17613980911926509403", "513532 50 16699451395860203445", "57527306 92 13598274670297910520", "6287921 2 16047889244692522977", "6438718 38 17631752502959668624", "7226269 152 18054218006915778216" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55967, 10, -2 }, { 642, 10, -2 }, { 491, 10, -2 }, { 208, 10, -2 }, { 111, 10, -2 }, { 219, 10, -2 }, { -39, 10, -2 }, { -9, 10, -1 }, { 274, 10, -2 }, { 95, 10, -2 }, { -2, 10, 0 }, { -116, 10, -2 }, { -79, 10, -2 }, { -158, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1203952, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3096, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 9, 197, 191, 190, 112, 71, 41, 88, 119, 53, 120, 13, 33, 67, 131, 109, 74, 7, 212, 113, 46, 40, 64, 128, 14, 8, 198, 218, 34, 122, 156, 52, 135, 116, 159, 59, 155, 4, 163, 50, 134, 24, 76, 90, 133, 30, 107, 153, 91, 16, 193, 125, 181, 166, 204, 214, 221, 195, 5, 180, 142, 63, 18, 96, 172, 196, 152, 78, 75, 189, 48, 108, 126, 115, 36, 111, 85, 182, 146, 87, 151, 69, 201, 27, 98, 68, 17, 62, 92, 177, 110, 70, 21, 79, 28, 187, 184, 205, 158, 94, 61, 192, 206, 164, 37, 169, 168, 95, 121, 29, 211, 15, 220, 186, 124, 89, 82, 194, 99, 154, 81, 188, 10, 145, 175, 19, 86, 58, 165, 100, 160, 2, 44, 167, 216, 32, 185, 57, 149, 84, 129, 148, 173, 199, 97, 42, 161, 35, 162, 93, 101, 139, 132, 77, 49, 43, 171, 104, 170, 6, 208, 103, 210, 118, 176, 179, 45, 157, 127, 147, 219, 213, 38, 150, 137, 56, 123, 202, 65, 217, 11, 66, 203, 141, 143, 22, 140, 207, 26, 174, 138, 20, 54, 136, 72, 130, 200, 215, 51, 47, 23, 55, 144, 102, 209, 114, 12, 80, 25, 106, 39, 3, 31, 60, 183, 83, 117, 73, 178, 105 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 -0.19", "10 0.27", "11 0.28", "12 0.28", "13 0.14", "14 0.27", "17 0.14", "18 -0.14", "19 0.08", "2 -0.19", "20 -0.14", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.19", "27 -0.15", "28 0.19", "29 -0.15", "3 -0.36", "4 -0.36", "44 0.36", "5 -0.68", "50 0.15", "51 0.4", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.9", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 76, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 16 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 18 19 22 23 26 27 rings", "6 20 21 24 25 28 29 rings", "6 3 8 9 13 18 19 rings", "6 4 11 15 17 20 21 rings" } } }, count { heavy-atom 29, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }