5360621 -OEChem-04252407353D 60 65 0 1 0 0 0 0 0999 V2000 0.6167 -1.2469 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.1274 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -3.9135 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 0.8879 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.3243 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -2.6584 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 -0.1375 -1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 2.3558 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 2.5903 1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 2.1004 -1.0253 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1641 0.6333 -0.6734 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5357 1.8496 0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6743 0.2223 -0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0928 1.8460 0.3277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7988 0.7838 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 -0.5955 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 0.5533 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 1.0658 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 0.8239 0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8468 -0.6955 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.8519 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -1.6324 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.3629 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 2.3921 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -1.9472 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -2.8788 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -3.0355 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -0.0538 0.0018 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9859 -1.4455 -0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3258 -1.4235 -0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2212 -0.2916 -0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4513 1.0219 -0.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2275 2.0661 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.7754 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 0.5228 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 2.7030 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 1.6165 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -0.1109 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 0.7227 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 0.3829 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 0.1359 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 1.3905 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.7124 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 2.2973 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 1.4249 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 1.5168 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 3.1845 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 2.7634 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.0855 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -4.0006 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 0.2529 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -1.8433 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -1.3420 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -3.6029 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6269 -0.5458 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 1.4164 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -1.9802 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -2.6679 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8681 -0.9414 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 3.0390 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 54 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 57 1 0 0 0 0 6 30 1 0 0 0 0 6 58 1 0 0 0 0 7 31 1 0 0 0 0 7 59 1 0 0 0 0 8 33 1 0 0 0 0 8 60 1 0 0 0 0 9 33 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 M END > 5360621 > 0.8 > 1 28 8 26 5 4 21 11 15 3 19 24 18 16 12 7 22 23 6 10 20 25 17 9 27 2 14 13 > 41 1 -0.36 10 -0.81 11 0.14 12 0.14 13 0.28 14 0.27 16 -0.14 17 0.14 18 0.27 19 0.42 2 -0.56 20 -0.14 21 -0.29 22 0.08 23 -0.29 24 0.27 25 -0.15 26 0.08 27 -0.15 28 0.56 29 0.28 3 -0.53 30 0.28 31 0.28 32 0.34 33 0.66 4 -0.56 44 0.15 45 0.15 49 0.15 5 -0.68 50 0.15 54 0.45 57 0.4 58 0.4 59 0.4 6 -0.68 60 0.5 7 -0.68 8 -0.65 9 -0.57 > 5.4 > 20 1 1 acceptor 1 10 cation 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 33 anion 5 1 11 13 16 22 rings 6 10 11 12 14 15 18 rings 6 11 12 13 19 21 23 rings 6 11 12 14 16 17 20 rings 6 16 20 22 25 26 27 rings 6 4 28 29 30 31 32 rings > 33 > 10 > 0 > 0 > 0 > 0 > 1 > 3 > 0051CBED00000001 > 108.1097 > 103.764 > 10554248 39 18337660907286228669 10595046 47 18409163346689040359 10906281 52 17458639942486516772 11007060 377 18052551160057219352 11578080 2 14925670799412089102 12107183 9 17979633442671891315 12788726 201 17560527188001436705 14068700 675 18125152733109470162 14790565 3 18118691152201785476 15183329 4 18131351887130555041 15238133 3 18201719496655864808 15250474 111 18341040861859740055 15799311 1 18413114961514489521 17818456 19 18126002668049658321 18608769 82 18194411206845331107 19377110 9 18335991951709308419 20511986 3 18269818874946292907 20715895 44 18053660275136553169 21421861 104 18188765025209208714 22393880 68 18130509729214856325 23559900 14 17773885189950948694 23569914 152 16409591255386941021 3004659 81 18339642231033618842 32027 91 16878493528069087386 34797466 226 16415193528996096985 350125 39 18335417942415364910 3680242 22 18269838610300127307 404807 78 17536599869271701075 4058900 60 18187089485568938042 4073 2 18114183072817621131 44280116 191 14899496645407856633 460360 51 18341626867192065643 5104073 3 18408606938023513547 513532 50 17775847896259238270 543358 83 18340206293277873603 6086070 43 18060131055204984761 > 621.32 13.91 3.54 1.45 17.23 2.25 -0.18 -6.4 -2.01 -1.01 0.58 -1.16 -0.53 -2.74 > 1385.025 > 324.1 > 2 5 10 $$$$