60194072 -OEChem-04202400213D 66 71 0 1 0 0 0 0 0999 V2000 -3.8150 4.1779 -0.1570 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 1.2185 1.7354 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -0.3020 2.2556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 -6.1592 -0.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 1.7896 0.6870 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1618 1.4919 0.8091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 -1.8706 0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 2.4330 -2.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4056 0.4339 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 0.1058 1.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2036 0.7915 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4892 1.6460 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -0.7616 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 0.5701 0.8515 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4777 1.2048 2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 1.8518 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 -0.6557 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -2.1181 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 1.7874 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 1.4730 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -2.7836 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 2.2757 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 0.7479 -1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7318 1.5626 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 0.5078 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 1.1194 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -2.8539 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 -4.1370 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 2.8613 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -4.2078 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 -4.8387 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 4.1907 -1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 3.1962 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 -6.7484 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -0.8227 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -0.0769 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5398 1.1174 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -0.1089 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6261 1.5501 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 2.5981 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 0.5929 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 0.8953 2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 2.1366 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 2.8201 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 2.0117 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 2.8061 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 -2.0713 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 1.4819 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 3.0668 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 -0.2867 -1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 0.9412 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3560 2.4532 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 0.7628 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 1.5027 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 0.0973 2.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4962 1.9404 -2.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0769 0.2928 -2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.3862 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -4.5690 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -4.7650 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -0.3264 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 4.9000 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 2.9840 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5396 -7.7993 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2713 -6.2904 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 -6.7377 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 2 20 2 0 0 0 0 3 25 1 0 0 0 0 3 61 1 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 47 1 0 0 0 0 8 29 2 0 0 0 0 8 33 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 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60194072 > 1 > 2 13 48 57 29 41 43 11 55 52 1 14 53 71 22 3 66 25 68 33 54 5 18 20 37 16 49 63 4 21 70 62 38 56 12 72 17 34 40 44 8 65 19 36 23 47 50 46 30 69 64 51 26 10 39 60 31 6 67 59 28 35 45 24 15 32 27 42 7 9 58 61 > 35 1 -0.08 12 0.27 13 -0.18 14 0.45 15 0.3 16 0.3 17 -0.33 19 0.05 2 -0.57 20 0.58 21 -0.15 22 0.45 25 0.28 27 -0.15 28 -0.15 29 0.2 3 -0.68 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 47 0.27 5 -0.81 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.18 > 8.4 > 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 19 23 24 26 rings 5 1 8 29 32 33 rings 5 7 13 17 18 21 rings 6 18 21 27 28 30 31 rings 6 5 9 12 13 14 17 rings 6 6 9 10 11 15 16 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D1800000002 > 89.2559 > 71.221 > 10165383 225 18199209367813648745 10290309 65 18339658749889380510 105312 117 18408321077579679908 10721379 63 17766841624074329300 11578080 2 18192727652563607649 11763715 3 17612323248018629140 12597179 24 18188489052191579281 12788726 201 18044080470192868482 13383661 66 17199930469840145423 13540713 4 17826534179830610801 13690498 29 18121513607387549628 13692115 46 18263092153292367959 13757389 114 18193853745237037325 13911987 19 18411418384560660713 140371 6 16682319049972284834 14114211 68 18268144250298080677 14202776 33 17969520370853547380 14294032 229 18408327696577859505 14856354 85 17314812877827571072 14866123 147 17984721153161788434 15163728 17 18262518083077928861 15230672 131 18337401448971760070 15439362 3 17904200326093427181 15575132 122 18187089480820575693 15664445 248 16607721588474727636 15775530 1 18046075861049677009 16988056 13 17038648185713144732 17980427 26 17626690218788304689 19958102 18 18341900727128287910 21033648 29 18341608218318290904 22182313 1 18116729413114919481 23523766 6 17187557244791331583 23559900 14 17979063890995039787 24771750 20 18192998114637230879 25025965 108 15981467855339491238 3103668 31 18193267723157730263 4394409 98 18121502354705687806 4409770 3 18265601251331649349 44802255 64 18335154098121415540 5080951 261 17917138524619999414 508706 21 18200319956473200262 550186 7 17895491283425605177 59755656 520 18131083627150867145 6898599 12 18262522606290681412 70251023 43 16825597496730709219 9981440 41 18338218376724717137 > 666.02 11.43 8.17 2.01 13.6 18.05 -0.29 -18.47 5.24 -7.56 4.73 -0.19 -1.24 1.78 > 1436.287 > 372 > 2 5 10 $$$$