PC-Compounds ::= { { id { id cid 57180795 }, 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 }, element { cl, cl, f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 22, 23, 24, 25, 25, 25, 26 }, aid2 { 20, 23, 22, 26, 26, 17, 18, 21, 26, 17, 10, 21, 25, 16, 12, 13, 14, 27, 17, 28, 29, 30, 31, 32, 33, 34, 35, 16, 19, 22, 20, 19, 23, 36, 21, 24, 24, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { -15993, 10, -4 }, { 38252, 10, -4 }, { -11299, 10, -4 }, { -55344, 10, -4 }, { -4319, 10, -3 }, { 29023, 10, -4 }, { -47207, 10, -4 }, { 30207, 10, -4 }, { -38437, 10, -4 }, { -27081, 10, -4 }, { 55625, 10, -4 }, { 44786, 10, -4 }, { 62714, 10, -4 }, { 65854, 10, -4 }, { -4555, 10, -4 }, { -18186, 10, -4 }, { 34007, 10, -4 }, { 18954, 10, -4 }, { 5699, 10, -4 }, { -23819, 10, -4 }, { -3702, 10, -3 }, { -1555, 10, -4 }, { 21954, 10, -4 }, { 11699, 10, -4 }, { -50545, 10, -4 }, { -44541, 10, -4 }, { 5095, 10, -3 }, { 39861, 10, -4 }, { 49475, 10, -4 }, { 67245, 10, -4 }, { 55837, 10, -4 }, { 70681, 10, -4 }, { 70938, 10, -4 }, { 60987, 10, -4 }, { 73465, 10, -4 }, { 3503, 10, -4 }, { 13872, 10, -4 }, { -59208, 10, -4 }, { -5146, 10, -3 }, { -49784, 10, -4 }, { -35837, 10, -4 } }, y { { -15844, 10, -4 }, { 26761, 10, -4 }, { 32314, 10, -4 }, { -31831, 10, -4 }, { -28722, 10, -4 }, { 1635, 10, -4 }, { -10988, 10, -4 }, { -9955, 10, -4 }, { 9257, 10, -4 }, { 16402, 10, -4 }, { -21166, 10, -4 }, { -15803, 10, -4 }, { -9792, 10, -4 }, { -29392, 10, -4 }, { 12984, 10, -4 }, { 8635, 10, -4 }, { -7931, 10, -4 }, { 9506, 10, -4 }, { 5321, 10, -4 }, { -3374, 10, -4 }, { -2671, 10, -4 }, { 24829, 10, -4 }, { 21352, 10, -4 }, { 29012, 10, -4 }, { 14583, 10, -4 }, { -25121, 10, -4 }, { -27703, 10, -4 }, { -24057, 10, -4 }, { -9327, 10, -4 }, { -2712, 10, -4 }, { -4229, 10, -4 }, { -13733, 10, -4 }, { -23287, 10, -4 }, { -37757, 10, -4 }, { -33551, 10, -4 }, { -389, 10, -3 }, { 38266, 10, -4 }, { 9031, 10, -4 }, { 25086, 10, -4 }, { 13659, 10, -4 }, { -28202, 10, -4 } }, z { { -11092, 10, -4 }, { -3232, 10, -4 }, { -11348, 10, -4 }, { 3503, 10, -4 }, { -14259, 10, -4 }, { 10752, 10, -4 }, { -634, 10, -4 }, { -9522, 10, -4 }, { 748, 10, -3 }, { 8243, 10, -4 }, { -376, 10, -4 }, { 9099, 10, -4 }, { -7774, 10, -4 }, { 7482, 10, -4 }, { 755, 10, -4 }, { 2, 10, -1 }, { 1932, 10, -4 }, { 5115, 10, -4 }, { 6297, 10, -4 }, { -2713, 10, -4 }, { 1014, 10, -4 }, { -5973, 10, -4 }, { -1613, 10, -4 }, { -7157, 10, -4 }, { 13282, 10, -4 }, { -1259, 10, -4 }, { -7847, 10, -4 }, { 14364, 10, -4 }, { 16614, 10, -4 }, { -749, 10, -4 }, { -14213, 10, -4 }, { -14177, 10, -4 }, { 15023, 10, -4 }, { 12608, 10, -4 }, { 796, 10, -4 }, { 11655, 10, -4 }, { -12429, 10, -4 }, { 9618, 10, -4 }, { 10392, 10, -4 }, { 24144, 10, -4 }, { 4623, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0368827B00000001" }, { 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 { 547108, 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 { 30447, 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 { "10042902 136 18411139138803046534", "10622 236 18127394851750482599", "11524674 6 17202754891651906622", "117089 54 18337962306153274411", "11963148 33 17835800072780837255", "12107183 9 18268719320527515721", "12422481 6 17704070677280666470", "12553582 1 18187355476966617536", "12633257 1 18271813380090538716", "13009979 54 18343590659104351105", "13140716 1 18341895190525286897", "13533116 47 18267583701119978051", "13690498 29 17967814886168071645", "14251740 57 18340200899226250298", "14420673 8 18199473172999737578", "14429380 30 18335140903644719962", "14767858 380 17968673665970598686", "15537594 2 18189056408580947858", "16110190 28 18342176644354026706", "17492 89 18266178512390803939", "17780758 139 17988355971045821506", "1813 80 17894907438867914036", "19141452 34 18342177709342645793", "20775530 9 18341319072107430770", "22950370 63 18409169883592127152", "23522609 53 18121251755974820800", "23559900 14 18341602737670502057", "23566358 27 18335424616563038556", "312423 11 18337113474733077291", "335352 9 18337953390348897645", "4409770 3 17972872562721281717", "46194498 28 17170103987479156597", "5104073 3 18131357431394855457", "559249 180 18340767053599671203", "56633871 153 18268432339154804883", "6058803 2 18197510717191734801", "6700243 42 17840331942952829212", "7970288 3 18335697213663364130", "9709674 26 18262521532162936331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48942, 10, -2 }, { 1402, 10, -2 }, { 403, 10, -2 }, { 108, 10, -2 }, { 772, 10, -2 }, { 18, 10, -2 }, { 3, 10, -2 }, { 1409, 10, -2 }, { -184, 10, -2 }, { -28, 10, -2 }, { 84, 10, -2 }, { -22, 10, -2 }, { 6, 10, -2 }, { -179, 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 { 1018795, 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 { 2821, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 83, 52, 185, 67, 75, 183, 98, 131, 165, 24, 184, 132, 2, 113, 167, 121, 120, 117, 148, 101, 153, 42, 174, 146, 118, 136, 94, 109, 150, 156, 129, 53, 149, 162, 58, 81, 147, 158, 177, 143, 86, 95, 32, 34, 85, 30, 61, 125, 60, 79, 139, 84, 12, 78, 142, 76, 50, 89, 140, 19, 56, 68, 160, 116, 15, 10, 55, 7, 23, 133, 175, 170, 44, 179, 87, 63, 178, 127, 102, 107, 51, 18, 47, 92, 64, 96, 182, 106, 124, 71, 13, 144, 49, 137, 173, 171, 54, 88, 9, 161, 73, 168, 99, 115, 33, 100, 172, 40, 14, 17, 91, 122, 110, 119, 157, 163, 180, 164, 97, 159, 36, 38, 65, 128, 169, 37, 90, 82, 16, 111, 35, 154, 46, 151, 105, 176, 59, 28, 152, 31, 181, 69, 130, 108, 41, 93, 57, 70, 134, 104, 112, 45, 135, 4, 26, 48, 5, 22, 20, 145, 29, 114, 62, 11, 6, 39, 103, 27, 77, 21, 72, 66, 138, 74, 3, 123, 126, 80, 141, 166, 155, 8, 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 { "25", "1 -0.12", "10 -0.71", "12 0.06", "15 0.05", "16 0.23", "17 0.66", "18 0.08", "19 -0.15", "2 -0.18", "20 0.12", "21 -0.09", "22 0.19", "23 0.18", "24 -0.15", "25 0.26", "26 0.96", "3 -0.19", "36 0.15", "37 0.15", "4 -0.34", "5 -0.34", "6 -0.23", "7 -0.34", "8 -0.57", "9 0.31" } }, { 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 { 7, 10, 0 } }, { 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 { "6", "1 10 acceptor", "1 7 acceptor", "1 8 acceptor", "3 11 13 14 hydrophobe", "5 9 10 16 20 21 rings", "6 15 18 19 22 23 24 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }