57403858 -OEChem-04192422193D 54 56 0 0 0 0 0 0 0999 V2000 3.6243 -1.0639 -0.7656 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 -1.0623 1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -1.0726 -2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 -1.5530 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 4.4628 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 -1.8498 -0.4534 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -1.2926 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -2.6971 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -0.2792 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -3.0620 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -2.3269 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -0.7105 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 1.0882 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -2.0389 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9681 -1.3347 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 -0.3584 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 2.1786 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -1.5935 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 1.0431 -1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 2.1904 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 0.5860 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 1.0083 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 1.4664 -1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 2.3111 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 2.7690 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 3.1916 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2234 -3.5698 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 -0.2421 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 -4.0335 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -3.1955 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -1.9345 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 -3.2489 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -1.7972 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -0.2692 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 1.4178 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 0.9952 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 -1.0857 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -2.4252 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -1.2106 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 -0.3689 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1602 -1.0687 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 -0.4880 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 3.1471 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 2.1085 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -1.8004 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7213 1.1622 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5096 1.1346 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 2.2029 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 3.1310 -0.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 0.3389 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 1.1595 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 2.6276 2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 3.4502 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 4.5826 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 21 1 0 0 0 0 2 18 2 0 0 0 0 5 26 1 0 0 0 0 5 54 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 45 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 M END > 57403858 > 1 > 1 8 33 62 46 20 57 89 105 66 99 49 29 80 28 67 51 10 35 87 31 71 54 32 19 70 43 22 56 39 76 52 98 61 60 85 21 26 47 59 44 83 45 104 18 34 30 96 95 92 3 65 38 41 73 40 13 90 84 91 55 4 37 48 2 88 81 63 14 68 58 25 74 6 75 102 64 72 12 100 93 24 23 42 7 53 101 16 82 5 27 50 94 77 97 36 15 9 86 79 78 103 17 11 69 > 24 1 1.45 14 0.36 15 0.36 18 0.57 2 -0.57 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 3 -0.65 4 -0.65 45 0.37 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 6 -0.85 7 -0.73 8 0.06 9 0.3 > 7.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 6 21 22 23 24 25 26 rings 6 6 8 10 11 14 15 rings 7 9 12 13 16 17 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 036BE9D200000001 > 42.07 > 40.615 > 10439779 11 18265321820479992240 11331351 85 17036671277055549203 11370993 70 18338230582810697313 11595378 159 14996560643154742685 12166972 35 17846785074615596186 12633257 1 16733253646913818456 12769317 202 18189332381757026455 12778500 126 12468913140369161071 12925494 130 18265331704223866969 13122387 1 17041769681828117009 13402501 40 18335139765209068940 13583140 156 18333741216715892067 14251764 3 17895462679169922757 14251764 38 18411138052271577877 14347329 18 17749687224077621116 14466204 15 18335137532269076218 14468879 13 18118407486453526945 14848178 96 18333735727757567797 15003188 100 18412822486915589055 15082195 135 18123447416739472189 15238133 3 18041002813283917318 15475509 84 17393589299454664218 15848702 68 18410575102433817894 16067690 210 15285644218755234341 17093844 170 18335417941983491180 1813 80 13398628364315483283 18681886 176 18196923388450385107 20567600 299 18270680840285900641 20621476 13 18340205292556157992 20715895 44 18412254039288003793 21304303 172 17038937352760283970 21388113 180 18265611172775396041 21475661 188 18335698377297963198 21860390 5 18269275660019742863 22393880 68 18411700959375364959 22749437 52 18339645649774852081 23227448 37 18341893047590073751 23559900 14 18413110571377463057 238 59 18272378589191541632 3298306 158 18339917225363758721 345986 75 17317023759820766994 44317340 157 18412825790283698047 474 4 18260267438984576663 508706 21 18041276578657331405 53794403 172 18263649618103430117 550186 83 16370718219028102165 5895379 119 17840582600847957321 6328613 192 18187656829690394548 8509985 295 18187359879551065554 > 505.48 11.21 4.37 1.54 14.4 2.64 0.14 5.16 2.76 -3.13 -0.88 -0.71 -0.22 1.43 > 1036.832 > 289.3 > 2 5 10 $$$$