PC-Compounds ::= { { id { id cid 70721137 }, 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 { o, o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 12, 13, 16, 8, 10, 12, 9, 11, 13, 16, 21, 44, 25, 29, 9, 31, 32, 33, 34, 15, 16, 35, 14, 36, 37, 13, 17, 38, 39, 18, 19, 20, 40, 41, 22, 42, 23, 43, 45, 46, 47, 25, 48, 49, 24, 50, 24, 51, 52, 26, 27, 28, 30, 53, 54, 55, 56, 30, 57, 58 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 15, bottom 16, below 35, 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 { { 2325, 10, -3 }, { 46356, 10, -4 }, { -2253, 10, -4 }, { 12651, 10, -4 }, { 38231, 10, -4 }, { -20386, 10, -4 }, { -36669, 10, -4 }, { 14391, 10, -4 }, { 26648, 10, -4 }, { -937, 10, -4 }, { 51115, 10, -4 }, { 23568, 10, -4 }, { 37238, 10, -4 }, { 57505, 10, -4 }, { -8753, 10, -4 }, { -7614, 10, -4 }, { 70945, 10, -4 }, { -16312, 10, -4 }, { -8408, 10, -4 }, { 76785, 10, -4 }, { -29037, 10, -4 }, { -23528, 10, -4 }, { -15623, 10, -4 }, { -23183, 10, -4 }, { -37961, 10, -4 }, { -46814, 10, -4 }, { -54857, 10, -4 }, { -47881, 10, -4 }, { -44651, 10, -4 }, { -53817, 10, -4 }, { 5776, 10, -4 }, { 15621, 10, -4 }, { 28339, 10, -4 }, { 25474, 10, -4 }, { -691, 10, -4 }, { 57821, 10, -4 }, { 49795, 10, -4 }, { 58876, 10, -4 }, { 5067, 10, -3 }, { 69659, 10, -4 }, { 78008, 10, -4 }, { -16785, 10, -4 }, { -2539, 10, -4 }, { -23649, 10, -4 }, { 7845, 10, -3 }, { 86392, 10, -4 }, { 70086, 10, -4 }, { -22826, 10, -4 }, { -35005, 10, -4 }, { -2941, 10, -3 }, { -15351, 10, -4 }, { -28801, 10, -4 }, { -61952, 10, -4 }, { -57423, 10, -4 }, { -47792, 10, -4 }, { -39982, 10, -4 }, { -43452, 10, -4 }, { -59978, 10, -4 } }, y { { -15737, 10, -4 }, { -15787, 10, -4 }, { 14842, 10, -4 }, { -7044, 10, -4 }, { -326, 10, -4 }, { 3044, 10, -4 }, { 29563, 10, -4 }, { -1752, 10, -4 }, { 7104, 10, -4 }, { -9313, 10, -4 }, { 2838, 10, -4 }, { -10941, 10, -4 }, { -9229, 10, -4 }, { 15212, 10, -4 }, { -1807, 10, -3 }, { 4239, 10, -4 }, { 18738, 10, -4 }, { -12277, 10, -4 }, { -31943, 10, -4 }, { 31445, 10, -4 }, { 14355, 10, -4 }, { -20357, 10, -4 }, { -40025, 10, -4 }, { -34231, 10, -4 }, { 1726, 10, -3 }, { 7634, 10, -4 }, { 10842, 10, -4 }, { -5801, 10, -4 }, { 32319, 10, -4 }, { 23399, 10, -4 }, { 4058, 10, -4 }, { -10304, 10, -4 }, { 10582, 10, -4 }, { 15836, 10, -4 }, { -14095, 10, -4 }, { -5719, 10, -4 }, { 4082, 10, -4 }, { 13621, 10, -4 }, { 23737, 10, -4 }, { 20112, 10, -4 }, { 10476, 10, -4 }, { -1534, 10, -4 }, { -36569, 10, -4 }, { -6134, 10, -4 }, { 30312, 10, -4 }, { 33773, 10, -4 }, { 39959, 10, -4 }, { 231, 10, -2 }, { 12241, 10, -4 }, { -15847, 10, -4 }, { -50827, 10, -4 }, { -40522, 10, -4 }, { 3659, 10, -4 }, { -10536, 10, -4 }, { -5221, 10, -4 }, { -12497, 10, -4 }, { 4224, 10, -3 }, { 26116, 10, -4 } }, z { { 23392, 10, -4 }, { 10796, 10, -4 }, { 795, 10, -3 }, { 4468, 10, -4 }, { -4726, 10, -4 }, { 1641, 10, -3 }, { 1701, 10, -4 }, { -8955, 10, -4 }, { -9398, 10, -4 }, { 911, 10, -3 }, { -10665, 10, -4 }, { 12115, 10, -4 }, { 5884, 10, -4 }, { -4452, 10, -4 }, { -406, 10, -4 }, { 11111, 10, -4 }, { -10866, 10, -4 }, { -10595, 10, -4 }, { 999, 10, -4 }, { -4891, 10, -4 }, { 18873, 10, -4 }, { -19382, 10, -4 }, { -7788, 10, -4 }, { -17979, 10, -4 }, { 7155, 10, -4 }, { 2574, 10, -4 }, { -8305, 10, -4 }, { 8915, 10, -4 }, { -8856, 10, -4 }, { -14188, 10, -4 }, { -12304, 10, -4 }, { -15712, 10, -4 }, { -19642, 10, -4 }, { -288, 10, -3 }, { 18991, 10, -4 }, { -9237, 10, -4 }, { -21474, 10, -4 }, { 6318, 10, -4 }, { -5469, 10, -4 }, { -21665, 10, -4 }, { -9453, 10, -4 }, { -12101, 10, -4 }, { 8889, 10, -4 }, { 19281, 10, -4 }, { 5869, 10, -4 }, { -959, 10, -3 }, { -6458, 10, -4 }, { 21139, 10, -4 }, { 27808, 10, -4 }, { -27321, 10, -4 }, { -6698, 10, -4 }, { -24821, 10, -4 }, { -12321, 10, -4 }, { 6302, 10, -4 }, { 19841, 10, -4 }, { 548, 10, -3 }, { -13083, 10, -4 }, { -22682, 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 "04371E7100000001" }, { 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 { 665355, 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 { 45682, 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 { "10319926 262 12324504425854632826", "10369192 42 18270698489013310753", "11200772 71 18341330101857253716", "11227688 84 13829036563443355284", "11961588 58 18343582945464308976", "12788726 201 18268140036618749655", "12895836 83 18410573993767922140", "13149001 5 17631999940779533985", "13583140 156 18113913683688847497", "13690498 29 17772186667924736598", "13692115 27 17557133214755825607", "13911987 19 18271806787822544401", "14251757 5 18201437042695798535", "14790565 3 18337389331618427284", "15463212 79 18410569596001187059", "17913733 40 16009020696959799560", "17980427 23 17823147752599341981", "19427546 20 18269839890258396998", "20197701 30 18198615545672330207", "20511986 3 18186796981079261896", "21033648 144 17968376745801491757", "21756936 100 18114465659963975298", "22393880 68 17413863229309541445", "23559900 14 17904766574924330955", "255183 451 17122815208372718287", "2838139 119 17897442800891141861", "4015057 19 16559030497780484834", "44249763 50 18129092485230030552", "44802255 64 18411992376795281750", "53917941 68 18409731798300246022", "563151 74 17022618654878379824", "563151 97 18335701710952552118", "5951187 136 16093999451348411445", "7237137 82 18200875179337175191" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57985, 10, -2 }, { 1503, 10, -2 }, { 42, 10, -1 }, { 176, 10, -2 }, { 2376, 10, -2 }, { 136, 10, -2 }, { -25, 10, -2 }, { -1657, 10, -2 }, { 466, 10, -2 }, { -306, 10, -2 }, { 159, 10, -2 }, { -65, 10, -2 }, { 42, 10, -2 }, { -19, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1223312, 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 { 3229, 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, 13, 153, 101, 170, 73, 20, 221, 94, 135, 117, 16, 131, 129, 195, 95, 149, 102, 203, 227, 216, 147, 52, 115, 59, 54, 213, 204, 130, 160, 133, 15, 199, 152, 121, 206, 228, 99, 176, 217, 154, 186, 163, 46, 111, 8, 60, 30, 200, 72, 14, 64, 174, 168, 208, 62, 214, 32, 107, 180, 97, 12, 119, 132, 10, 91, 226, 138, 56, 76, 48, 218, 190, 93, 182, 184, 43, 120, 171, 113, 70, 17, 124, 74, 35, 185, 122, 197, 220, 157, 136, 207, 223, 3, 209, 19, 85, 198, 118, 71, 194, 158, 191, 7, 77, 45, 92, 53, 116, 47, 205, 98, 34, 140, 155, 150, 22, 6, 65, 57, 4, 148, 165, 127, 2, 40, 229, 222, 69, 80, 173, 212, 134, 78, 114, 175, 28, 96, 37, 90, 187, 81, 215, 224, 188, 67, 36, 189, 31, 39, 68, 210, 104, 25, 49, 87, 123, 26, 82, 5, 83, 183, 193, 166, 88, 177, 181, 169, 202, 145, 86, 75, 219, 106, 11, 61, 211, 178, 38, 29, 167, 141, 42, 66, 142, 146, 179, 50, 144, 159, 112, 55, 151, 225, 18, 201, 21, 192, 27, 89, 103, 63, 105, 172, 108, 196, 100, 128, 156, 44, 109, 33, 51, 164, 58, 79, 125, 23, 126, 9, 110, 139, 41, 143, 162, 24, 137, 84, 161 } } } } }, 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 { "36", "1 -0.57", "10 0.5", "11 0.3", "12 0.63", "13 0.63", "15 -0.14", "16 0.57", "18 -0.15", "19 -0.15", "2 -0.57", "21 0.44", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.17", "26 -0.14", "27 -0.15", "28 0.14", "29 0.16", "3 -0.57", "30 -0.15", "4 -0.66", "42 0.15", "43 0.15", "44 0.37", "5 -0.66", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "57 0.15", "58 0.15", "6 -0.73", "7 -0.62", "8 0.3", "9 0.3" } }, { 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 { 98, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 6 donor", "1 7 acceptor", "6 15 18 19 22 23 24 rings", "6 4 5 8 9 12 13 rings", "6 7 25 26 27 29 30 rings" } } }, count { heavy-atom 30, 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 2 } } }