4253032 -OEChem-04242402183D 57 61 0 0 0 0 0 0 0999 V2000 -4.1119 -1.3586 0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 0.7021 0.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 0.6764 -0.3459 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -3.2470 -1.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -2.6714 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 -3.3189 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4444 -1.7597 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -2.2738 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -0.7143 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -0.6630 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -1.3942 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -0.6719 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 1.2907 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 -1.3333 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 2.7302 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 -0.7470 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -1.4089 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7216 -2.5737 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3326 -0.8263 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 3.4229 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 3.4466 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -2.6456 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 0.5613 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -1.6490 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 4.8177 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 4.8414 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 0.3003 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7044 1.1241 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -1.0862 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 5.5270 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 0.9020 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3697 -3.4455 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0137 -2.0924 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -3.9346 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9856 -3.9905 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1710 -2.3665 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3905 -1.2613 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 -1.6961 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -2.7985 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2047 -0.1551 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 -0.0008 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -2.4782 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 0.2067 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -3.0930 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3369 2.8999 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 2.9424 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -3.2203 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.2409 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.7327 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 5.3517 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 5.3940 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 2.2057 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 -1.7380 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 6.6130 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7168 1.0372 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9353 1.8751 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6052 0.2642 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 49 1 0 0 0 0 25 30 2 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 4253032 > 0.8 > 1 23 26 27 7 11 20 13 21 10 24 9 22 17 8 12 15 16 14 5 25 6 4 3 28 29 2 18 19 > 37 1 -0.84 10 0.41 11 -0.15 12 0.31 13 0.62 16 -0.15 18 0.16 2 -0.62 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.62 30 -0.15 31 0.14 4 -0.62 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 8 0.37 9 0.37 > 5.2 > 8 1 4 acceptor 3 1 2 10 cation 3 2 3 13 cation 6 1 5 6 7 8 9 rings 6 15 20 21 25 26 30 rings 6 19 23 24 27 28 29 rings 6 2 3 10 11 12 13 rings 6 4 14 16 17 18 22 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0040E56800000001 > 105.7016 > 40.726 > 10050765 1 18194399983847931550 10169797 241 17398983924851316843 10258939 38 18411139112738357266 10369192 42 16845294968911948804 10411042 1 18337392738207786451 10670039 82 18338536170424664668 11297750 10 17969778778262011367 11488393 25 17829066629907885169 12107698 1 18260263075540592312 12202916 173 18336827584990182683 12516196 113 18409733997540357555 12741549 16 17894906374105947709 12788726 201 18189070775009000150 13383665 225 18193019074415330340 13540713 4 18056768628694194846 13560911 43 18410568527245583592 14068700 686 18342461383226827502 14294032 229 17988635311872445246 14725015 67 18337383933340460800 14955137 171 18265334104455496017 15183329 4 8286214837340008478 15419008 145 18336250264560505328 16087824 20 18266177241972365749 19611394 137 18117285962929085066 20238998 120 18412265060670496497 20642791 13 18336831888245511703 20771845 171 17535470658297942325 21133410 52 17768804617502928526 21796203 349 17903392473263235419 22899556 10 17976546005779640209 22956985 138 17540262368531530483 24771293 8 18130514114777528499 24771750 20 17684945982839120541 249057 25 17676215645987435342 25019877 29 17274829102818232374 2747138 104 18409175432663954682 283562 15 18261672576285302883 3418910 222 18261121807139149900 4144715 1 18193563255720746818 469060 322 18341069457213790920 5104073 3 18268998596227997050 5309563 4 18338800121206826025 550186 72 18411136926689868908 58902169 19 12823290248397476440 5969126 39 18341040866138409285 6004065 56 18266741462555598455 7399639 24 18272376325902487246 9962374 69 18123755520641258971 > 618.04 17.19 6.43 1.02 18.19 11.25 0.04 -10.95 6.64 -8.79 -0.46 0.04 -0.7 2.74 > 1364.96 > 322.9 > 2 5 10 $$$$