PC-Compounds ::= { { id { id cid 70579835 }, 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 }, element { cl, f, f, f, o, o, o, o, o, o, n, 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 }, charge { { aid 9, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 10, 11, 12, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 30 }, aid2 { 27, 31, 31, 31, 17, 19, 13, 22, 25, 19, 11, 11, 20, 13, 14, 15, 16, 17, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 19, 20, 21, 23, 22, 43, 24, 24, 44, 45, 27, 28, 29, 30, 31, 29, 30, 46, 47, 48 }, order { single, single, single, single, single, single, double, single, single, double, single, double, 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, single, double, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 20906, 10, -4 }, { 49957, 10, -4 }, { 48592, 10, -4 }, { 6092, 10, -3 }, { -16189, 10, -4 }, { 5633, 10, -4 }, { 439, 10, -3 }, { -38711, 10, -4 }, { -55501, 10, -4 }, { -47639, 10, -4 }, { -46075, 10, -4 }, { -4915, 10, -4 }, { -4849, 10, -4 }, { 9459, 10, -4 }, { -13531, 10, -4 }, { -10332, 10, -4 }, { -18102, 10, -4 }, { -24024, 10, -4 }, { -27364, 10, -4 }, { -33151, 10, -4 }, { -11409, 10, -4 }, { -7921, 10, -4 }, { -29664, 10, -4 }, { -17048, 10, -4 }, { 15332, 10, -4 }, { 37216, 10, -4 }, { 23769, 10, -4 }, { 17836, 10, -4 }, { 34712, 10, -4 }, { 28777, 10, -4 }, { 48926, 10, -4 }, { 13742, 10, -4 }, { 16017, 10, -4 }, { 9787, 10, -4 }, { -24104, 10, -4 }, { -10355, 10, -4 }, { -12851, 10, -4 }, { -2097, 10, -3 }, { -4975, 10, -4 }, { -927, 10, -3 }, { -22284, 10, -4 }, { -24868, 10, -4 }, { -4403, 10, -4 }, { -36669, 10, -4 }, { -14383, 10, -4 }, { 11428, 10, -4 }, { 41329, 10, -4 }, { 30566, 10, -4 } }, y { { -20389, 10, -4 }, { 12, 10, -4 }, { 12166, 10, -4 }, { -5677, 10, -4 }, { 12423, 10, -4 }, { 27369, 10, -4 }, { -31681, 10, -4 }, { 8779, 10, -4 }, { -14845, 10, -4 }, { -11203, 10, -4 }, { -14779, 10, -4 }, { 49097, 10, -4 }, { 33692, 10, -4 }, { 54365, 10, -4 }, { 55133, 10, -4 }, { 53308, 10, -4 }, { 26395, 10, -4 }, { -9733, 10, -4 }, { 4676, 10, -4 }, { -18903, 10, -4 }, { -14027, 10, -4 }, { -27488, 10, -4 }, { -32365, 10, -4 }, { -36658, 10, -4 }, { -24091, 10, -4 }, { -8877, 10, -4 }, { -18301, 10, -4 }, { -22274, 10, -4 }, { -10696, 10, -4 }, { -14665, 10, -4 }, { -764, 10, -4 }, { 51448, 10, -4 }, { 50391, 10, -4 }, { 65301, 10, -4 }, { 52536, 10, -4 }, { 51465, 10, -4 }, { 6607, 10, -3 }, { 50938, 10, -4 }, { 48234, 10, -4 }, { 64111, 10, -4 }, { 28668, 10, -4 }, { 29697, 10, -4 }, { -6971, 10, -4 }, { -3963, 10, -3 }, { -47155, 10, -4 }, { -26798, 10, -4 }, { -6158, 10, -4 }, { -1339, 10, -3 } }, z { { 31014, 10, -4 }, { -2159, 10, -3 }, { -3612, 10, -4 }, { -3695, 10, -4 }, { 15, 10, -2 }, { -463, 10, -4 }, { 8453, 10, -4 }, { 4583, 10, -4 }, { 158, 10, -4 }, { -20012, 10, -4 }, { -8102, 10, -4 }, { 1849, 10, -4 }, { 1035, 10, -4 }, { 305, 10, -4 }, { -9315, 10, -4 }, { 15564, 10, -4 }, { 2561, 10, -4 }, { 1406, 10, -4 }, { 2697, 10, -4 }, { -3809, 10, -4 }, { 553, 10, -3 }, { 444, 10, -3 }, { -4897, 10, -4 }, { -775, 10, -4 }, { 4651, 10, -4 }, { -3592, 10, -4 }, { 1413, 10, -3 }, { -8951, 10, -4 }, { 1001, 10, -3 }, { -13072, 10, -4 }, { -8003, 10, -4 }, { -9355, 10, -4 }, { 814, 10, -3 }, { 935, 10, -4 }, { -8128, 10, -4 }, { -19142, 10, -4 }, { -9393, 10, -4 }, { 16658, 10, -4 }, { 2367, 10, -3 }, { 1708, 10, -3 }, { 12407, 10, -4 }, { -5374, 10, -4 }, { 9921, 10, -4 }, { -8945, 10, -4 }, { -1655, 10, -4 }, { -16474, 10, -4 }, { 17355, 10, -4 }, { -23712, 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 "0434F67B00000001" }, { 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 { 922917, 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 { 45756, 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 { "10498660 4 18410575037429462455", "10670039 82 18336553729268799590", "10871710 139 18339368448680575113", "10937287 8 17762341314418164004", "11059048 146 17476931155659009772", "11513181 2 18126288528167347406", "12156800 1 15219424043259193870", "12293681 160 18259980487561034707", "12553582 1 18410852174826528587", "12788726 201 18336259046586918083", "14394314 77 18410581682145107905", "14790565 3 17909275685132009097", "151778 21 17114395740794747296", "15420108 30 16896209748411318595", "15927050 60 17331403576557853959", "15961568 22 18196645414472705728", "15968369 26 17688300605278698092", "20642791 239 18335982081784934403", "21344244 246 16972792399764915319", "21792964 463 17387435453338789197", "23559900 14 18053938726150065953", "24180151 248 17841453448681437663", "24771750 20 17903925796674043639", "3298306 158 17402333066774182452", "463206 1 18336839704701238693", "5171179 24 17613172066817142435", "532947 4 17978503462372128013", "6371009 1 17472118597490311457", "653340 110 18267579118511406944", "6608658 132 18412822473630105055", "7808743 9 18196373606934245186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 57782, 10, -2 }, { 924, 10, -2 }, { 808, 10, -2 }, { 16, 10, -1 }, { 71, 10, -1 }, { 1404, 10, -2 }, { 67, 10, -2 }, { -29, 10, -1 }, { -336, 10, -2 }, { -806, 10, -2 }, { 53, 10, -2 }, { 141, 10, -2 }, { -46, 10, -2 }, { -207, 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 { 1224295, 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 { 3264, 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 { 1, 75, 176, 182, 7, 3, 136, 184, 77, 124, 190, 145, 175, 174, 10, 76, 125, 164, 61, 169, 163, 123, 120, 151, 142, 49, 126, 69, 41, 139, 113, 36, 96, 92, 119, 187, 155, 117, 191, 62, 66, 171, 52, 14, 130, 140, 42, 67, 58, 68, 51, 110, 105, 9, 102, 157, 152, 127, 25, 65, 48, 57, 90, 82, 40, 141, 132, 167, 118, 87, 45, 159, 60, 79, 38, 32, 146, 13, 30, 170, 34, 86, 59, 147, 179, 131, 162, 33, 186, 46, 185, 72, 93, 88, 106, 161, 128, 63, 178, 22, 24, 158, 37, 135, 114, 91, 129, 84, 44, 107, 94, 11, 70, 109, 56, 121, 160, 115, 89, 18, 99, 53, 177, 85, 47, 2, 98, 101, 180, 189, 144, 153, 35, 26, 100, 20, 80, 150, 50, 55, 43, 138, 64, 39, 165, 16, 28, 17, 4, 173, 154, 74, 12, 143, 31, 188, 73, 172, 83, 133, 29, 15, 137, 81, 116, 5, 21, 148, 156, 181, 19, 104, 27, 71, 23, 78, 54, 168, 8, 122, 95, 108, 6, 97, 134, 149, 111, 166, 112, 103, 183 } } } } }, 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 -0.18", "10 -0.52", "11 0.91", "12 0.06", "13 0.45", "17 0.34", "18 0.09", "19 0.63", "2 -0.34", "20 0.13", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.14", "27 0.18", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 1.16", "4 -0.34", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.43", "6 -0.57", "7 -0.17", "8 -0.57", "9 -0.52" } }, { 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 { 9, 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 { "9", "1 10 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "1 9 anion", "4 12 14 15 16 hydrophobe", "6 18 20 21 22 23 24 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 31, 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 2 } } }