60194003 -OEChem-05112406503D 60 65 0 1 0 0 0 0 0999 V2000 2.2987 5.2689 0.2777 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -4.3442 -1.0988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -4.2139 1.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 2.0457 -0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 1.5824 -0.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -2.4114 0.1286 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 -1.5654 0.1963 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 3.4337 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 0.0292 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9393 0.6381 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8392 1.3735 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -1.1610 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.2645 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -2.7905 0.3827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5492 -1.5676 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2579 0.5684 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -2.9355 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -3.3012 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 2.8325 -1.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -0.2787 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -2.9948 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9592 -4.0019 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 -3.4590 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -3.4828 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 1.9417 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 3.7348 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 0.1863 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 2.4187 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 1.5532 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 5.5700 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6674 4.4870 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2108 1.1084 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.1050 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5314 -0.0374 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 1.2979 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0698 2.1424 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -1.0057 0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -1.2489 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -3.4963 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -1.9843 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 3.3301 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 2.6734 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -2.3856 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5497 -3.7368 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 -2.0534 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 -3.8898 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -5.0403 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -2.7311 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -4.1509 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6506 -2.6726 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -4.2418 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 2.6406 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -0.5387 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 3.4800 -0.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -4.6345 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 6.4932 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 4.4143 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1428 1.6706 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2500 0.6347 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1748 0.3750 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 30 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 55 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 8 26 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 39 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 60194003 > 1 > 1 23 18 3 8 4 27 25 26 14 24 28 9 17 22 5 11 16 13 15 12 20 19 2 21 10 7 6 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.05 18 0.58 19 0.45 2 -0.57 20 -0.15 23 0.28 25 -0.15 26 0.2 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.11 31 0.08 32 0.28 4 -0.36 43 0.27 5 -0.69 52 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 6 -0.66 7 0.03 8 -0.57 9 0.16 > 8 > 14 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 17 21 22 24 rings 4 5 9 10 11 rings 5 1 8 26 30 31 rings 5 7 13 15 16 20 rings 6 16 20 25 27 28 29 rings 6 6 9 12 13 14 15 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CD300000001 > 90.1893 > 71.232 > 10050765 1 18410854391631234759 102385 1 18264777725565524883 10290309 65 17979927325783252536 10930396 42 18044072589930700834 11621639 336 17767680930147971063 12107183 9 18190443026357642808 12166972 35 18199745839446495257 12788726 201 17686348564476042690 12925494 130 18336823220859499464 13540713 4 18187373151374439747 13590594 115 17907589029662326025 13911987 19 17754765760902391886 140371 6 18197789799196233562 14725015 67 17979060593252174970 14844126 61 17183617131735353040 14849402 71 18340494348556341153 14955137 171 17905072277483861243 15198563 99 17693381036446790860 15230672 131 18192433190302444548 15439362 3 18410571790487142012 15775530 1 18044400393701300435 15927050 60 18268711791006727486 16728300 4 17393862373997505810 16988056 13 18194109725214792581 17980427 26 18342728654667615164 18470217 77 16327635286577024456 18681886 176 18196363728863210283 19246450 95 18124859408671560904 20238998 120 18123748647875160724 21049683 271 18116727226343550476 22311459 1 18192992622213049715 23559900 14 18411132494578193289 24771293 8 18127400164640202170 24771750 20 18336840748298911244 255183 313 17261334994268904722 3178227 256 18045519529925987691 4409770 3 17617650398882072429 5171179 24 18264507198307484202 5265222 85 17903654217524210972 6004065 56 18339075978165886102 9896288 288 17758959607767365160 9981440 41 18121498217886874953 > 624.86 11.06 8.78 1.11 13.7 4.48 -0.17 6.79 1.53 -15.63 -1.16 -0.35 -0.75 3.08 > 1355.181 > 348.6 > 2 5 10 $$$$