PC-Compounds ::= { { id { id cid 70619671 }, 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 }, element { s, p, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 4, 5, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 12, 14, 4, 5, 6, 13, 16, 38, 39, 19, 22, 45, 22, 12, 13, 16, 15, 19, 37, 15, 28, 14, 29, 17, 18, 16, 30, 31, 32, 33, 34, 35, 36, 20, 21, 22, 40, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44, 46 }, order { single, single, single, single, double, single, double, single, single, double, 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, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 15, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 14, below 29, parity any, type tetrahedral }, tetrahedral { center 15, above 11, top 12, bottom 16, below 30, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 21, bottom 22, below 40, 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 }, conformers { { x { { 24662, 10, -4 }, { 45167, 10, -4 }, { 20825, 10, -4 }, { 61062, 10, -4 }, { 39658, 10, -4 }, { 40874, 10, -4 }, { -1669, 10, -3 }, { -38176, 10, -4 }, { -1916, 10, -3 }, { 25761, 10, -4 }, { -5629, 10, -4 }, { 16163, 10, -4 }, { 3979, 10, -3 }, { 40514, 10, -4 }, { 697, 10, -3 }, { 18405, 10, -4 }, { 41237, 10, -4 }, { 52303, 10, -4 }, { -16573, 10, -4 }, { -28587, 10, -4 }, { -41551, 10, -4 }, { -27927, 10, -4 }, { -47707, 10, -4 }, { -47286, 10, -4 }, { -59598, 10, -4 }, { -59175, 10, -4 }, { -65332, 10, -4 }, { 12598, 10, -4 }, { 45041, 10, -4 }, { 5297, 10, -4 }, { 32792, 10, -4 }, { 50382, 10, -4 }, { 41434, 10, -4 }, { 61752, 10, -4 }, { 51652, 10, -4 }, { 53055, 10, -4 }, { -6591, 10, -4 }, { 66541, 10, -4 }, { 41061, 10, -4 }, { -28332, 10, -4 }, { -43329, 10, -4 }, { -42618, 10, -4 }, { -64387, 10, -4 }, { -63623, 10, -4 }, { -37628, 10, -4 }, { -74584, 10, -4 } }, y { { 15183, 10, -4 }, { -1353, 10, -3 }, { 6922, 10, -4 }, { -13416, 10, -4 }, { -24766, 10, -4 }, { -14862, 10, -4 }, { 8385, 10, -4 }, { -27916, 10, -4 }, { -25797, 10, -4 }, { -456, 10, -4 }, { 1416, 10, -4 }, { 2741, 10, -4 }, { 1797, 10, -4 }, { 14537, 10, -4 }, { 831, 10, -3 }, { 4825, 10, -4 }, { 27184, 10, -4 }, { 14431, 10, -4 }, { 2049, 10, -4 }, { -6032, 10, -4 }, { 567, 10, -4 }, { -20702, 10, -4 }, { 10051, 10, -4 }, { -2868, 10, -4 }, { 16102, 10, -4 }, { 3181, 10, -4 }, { 12666, 10, -4 }, { -6141, 10, -4 }, { 3094, 10, -4 }, { 19155, 10, -4 }, { 28037, 10, -4 }, { 27157, 10, -4 }, { 36282, 10, -4 }, { 13086, 10, -4 }, { 6639, 10, -4 }, { 23972, 10, -4 }, { -4196, 10, -4 }, { -2072, 10, -3 }, { -34234, 10, -4 }, { -6046, 10, -4 }, { 1283, 10, -3 }, { -1011, 10, -3 }, { 23492, 10, -4 }, { 534, 10, -4 }, { -3739, 10, -3 }, { 17383, 10, -4 } }, z { { -14683, 10, -4 }, { -4145, 10, -4 }, { 28151, 10, -4 }, { -1538, 10, -4 }, { 5996, 10, -4 }, { -18352, 10, -4 }, { -9799, 10, -4 }, { 6866, 10, -4 }, { -5271, 10, -4 }, { 63, 10, -2 }, { 938, 10, -3 }, { -4251, 10, -4 }, { 3672, 10, -4 }, { -4999, 10, -4 }, { 675, 10, -3 }, { 16484, 10, -4 }, { 3688, 10, -4 }, { -1475, 10, -3 }, { 738, 10, -4 }, { 5609, 10, -4 }, { 1169, 10, -4 }, { 1586, 10, -4 }, { 9336, 10, -4 }, { -11073, 10, -4 }, { 5263, 10, -4 }, { -15148, 10, -4 }, { -6979, 10, -4 }, { -9553, 10, -4 }, { 13203, 10, -4 }, { 6325, 10, -4 }, { 10603, 10, -4 }, { 9736, 10, -4 }, { -243, 10, -3 }, { -9364, 10, -4 }, { -22379, 10, -4 }, { -20116, 10, -4 }, { 1781, 10, -3 }, { -5121, 10, -4 }, { 3854, 10, -4 }, { 16603, 10, -4 }, { 18887, 10, -4 }, { -17691, 10, -4 }, { 11619, 10, -4 }, { -24696, 10, -4 }, { 4385, 10, -4 }, { -10157, 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 "0435921700000001" }, { 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 { 35624, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 80443, 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 { "10366900 7 17417817261547612521", "10835480 77 18341045323961625456", "11405975 8 18409451396733063226", "11724838 91 8502357919996845016", "11796584 16 18343588438632827310", "12166972 35 12967130527283272363", "12236239 1 17894347800397269417", "12616971 3 16878213247124711704", "12643181 29 18410855434791751730", "12788726 201 17703237208885914377", "13533116 47 18411699850946689756", "13583140 156 17631165466961546339", "146900 427 12324250468031839156", "14848160 23 13470684837303474069", "14849402 71 9367336025957615222", "15183329 4 18408885101258490079", "15188451 53 12103851133435882877", "15537594 2 16950562173168207987", "17349148 13 13182746974073136821", "17844677 252 18335711554474074201", "18222031 100 15626229017778627672", "19489759 90 17489868216088379209", "200 152 12463572885618648777", "2215653 11 18060698381861527079", "23198884 109 18412544323728155949", "23559900 14 18341609343187388592", "249057 3 18334579032022936798", "29717793 49 18343303639329979892", "300161 21 18336542806423069512", "3004659 81 18342457011271528954", "4073 2 18188214311638809842", "5104073 3 18260545675133791376", "633830 44 16878229774190385036", "960060 61 18060138747433123012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 5123, 10, -1 }, { 1594, 10, -2 }, { 243, 10, -2 }, { 159, 10, -2 }, { 988, 10, -2 }, { 112, 10, -2 }, { 33, 10, -2 }, { -265, 10, -2 }, { -404, 10, -2 }, { -102, 10, -2 }, { -1, 10, -1 }, { -72, 10, -2 }, { -32, 10, -2 }, { 4, 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 { 1060515, 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 { 294, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 106, 64, 62, 178, 95, 182, 205, 118, 188, 112, 210, 200, 115, 181, 50, 137, 213, 113, 68, 13, 197, 86, 104, 105, 171, 157, 199, 136, 212, 144, 209, 173, 14, 172, 203, 67, 166, 143, 206, 116, 185, 175, 159, 216, 129, 37, 168, 65, 54, 5, 202, 19, 190, 150, 108, 90, 211, 44, 47, 207, 189, 156, 94, 134, 149, 93, 73, 42, 196, 133, 57, 198, 84, 135, 101, 81, 151, 45, 87, 158, 132, 119, 60, 139, 155, 141, 164, 12, 191, 11, 98, 77, 26, 18, 187, 38, 48, 120, 29, 184, 215, 192, 114, 153, 103, 2, 99, 41, 76, 214, 10, 122, 142, 69, 130, 138, 80, 49, 167, 56, 82, 66, 88, 71, 21, 193, 35, 154, 100, 83, 97, 72, 179, 52, 163, 79, 55, 194, 40, 195, 33, 30, 78, 146, 183, 31, 34, 16, 39, 176, 165, 162, 128, 20, 121, 4, 91, 125, 140, 36, 109, 117, 85, 89, 160, 145, 126, 9, 75, 177, 170, 152, 107, 148, 127, 28, 63, 204, 7, 24, 147, 111, 32, 201, 74, 123, 53, 186, 15, 96, 51, 174, 17, 8, 208, 110, 23, 27, 59, 3, 70, 43, 180, 92, 124, 6, 102, 131, 58, 22, 61, 46, 161, 169, 25 } } } } }, 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 { "34", "1 -0.45", "10 -0.59", "11 -0.65", "12 0.44", "13 0.3", "14 0.23", "15 0.28", "16 0.58", "19 0.57", "2 1.24", "20 0.27", "21 -0.14", "22 0.66", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "3 -0.57", "37 0.37", "38 0.5", "39 0.5", "4 -0.77", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "46 0.15", "5 -0.77", "6 -0.7", "7 -0.57", "8 -0.65", "9 -0.57" } }, { 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 { 68, 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 { "15", "1 11 donor", "1 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 14 17 18 hydrophobe", "3 8 9 22 anion", "4 10 12 15 16 rings", "4 2 4 5 6 anion", "6 21 23 24 25 26 27 rings", "7 1 10 12 13 14 15 16 rings" } } }, count { heavy-atom 27, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }