46987867 -OEChem-05072415113D 45 48 0 0 0 0 0 0 0999 V2000 2.8435 -0.8986 0.2629 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -1.7874 -0.7747 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 -0.3663 1.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2865 0.4477 -1.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8111 1.6373 0.6311 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9483 1.6099 -1.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 2.3480 -0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1746 -0.1781 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -1.3005 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 -0.5747 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -1.9599 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -1.5941 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -0.5693 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2692 1.0475 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 0.1243 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5869 0.5088 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 0.6852 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 -0.9276 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -1.4770 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -2.1003 -0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -0.7228 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6764 -1.1339 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 2.3056 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5020 0.4866 -0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0891 2.6486 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9631 1.7410 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 0.7351 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 0.0622 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4550 -2.2033 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 -1.5316 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8670 -1.5017 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7889 -0.7726 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -2.1890 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -2.8851 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -0.7004 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.4058 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0114 -2.4656 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -2.7916 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3358 -0.2684 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3425 -1.8597 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 3.0313 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2029 -0.2071 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4489 3.6249 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0050 2.0087 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6008 1.9133 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 20 2 0 0 0 0 3 18 2 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 16 2 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 20 1 0 0 0 0 12 21 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 22 1 0 0 0 0 15 24 2 0 0 0 0 17 36 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > 46987867 > 0.8 > 1 120 34 97 76 40 121 81 78 25 32 13 128 118 87 115 110 16 96 65 66 93 41 63 39 122 117 89 26 72 88 21 98 33 8 126 55 56 85 38 3 17 45 31 19 67 80 79 102 90 109 27 44 51 20 59 43 86 99 4 29 52 35 53 94 103 107 28 64 48 22 36 9 105 84 2 62 106 104 5 95 75 54 49 68 123 71 77 83 11 24 100 7 125 18 113 37 57 47 73 127 58 46 111 12 70 42 92 119 30 60 91 101 6 14 116 112 124 23 15 61 10 114 50 108 82 69 74 > 33 1 -0.9 10 0.18 11 0.41 12 -0.14 16 0.34 17 -0.15 18 0.62 19 -0.15 2 -0.62 20 0.16 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.62 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.27 5 -0.23 6 0.57 7 -0.42 9 0.27 > 7 > 9 1 1 cation 1 1 donor 1 2 acceptor 3 2 3 18 cation 3 4 5 16 cation 5 4 5 6 7 16 rings 6 13 14 15 17 19 22 rings 6 14 15 23 24 25 26 rings 6 2 3 12 18 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CCFA5B00000001 > 54.2696 > 45.698 > 10 15 14490192717998824926 10369192 42 18343298159125842551 106641 1 17894354359476858419 10669705 176 18202567263366088750 11181472 205 18269841921983610834 11315181 36 18260827099631489035 11386260 185 15913036660728916496 12539765 74 18413111632952752358 13248334 5 18121499051354402970 13668630 136 12175616269949096050 13673619 4 12319738055612145162 14026016 60 16056330415082320422 14251757 52 18334573547592234784 14849402 71 18259985985092754205 14931854 50 17489592255823400682 150020 25 17346597500134418112 15183329 4 17917712392322343082 15198563 99 15554451747655497073 15461852 350 17703504472005467031 15510800 12 11311770730387143548 15690457 1 9943804482835651284 15706992 2 18040727947538876817 1577012 14 18409725158254848466 16989713 51 17416955318053380711 16994733 274 18334008380855570160 1754908 1 13045944616485403140 1754911 235 18343584045197372636 1768 124 8790892887225239304 1768 4 18409175389977954833 17686467 74 18114178683925221663 1818759 1 11600002175927286709 18643901 69 12535631569797464064 195137 175 18413393124470365840 20165401 70 10159434102681376508 2026 5 11383845848519438516 20505436 4 18408035213252452882 20526848 3 18408041801773469346 21095123 293 18334013860960124053 21102433 48 11170209661828587657 21298829 104 18407762538836953972 21307412 95 14261344782318029367 21585482 111 18262233309862182493 22224240 67 16370725919862077186 23528940 14 10087375392168223260 23576562 1 17630590414107153261 24771293 8 18187365428168576092 2835820 33 18187370974137640587 3178227 256 14418137314256743222 33532 11 10015864284708302448 3383291 50 8790877493181988909 3711267 37 18410023130032566688 406291 66 10591769770987191732 4073 2 18333734602635249587 4107672 100 17917988421012101439 445580 37 17917712370715592353 4516262 110 18115578254837718423 4616759 239 14273739513249451013 5470011 282 15841270437409640856 5718773 13 9655573011499044522 5758199 1 18040715857390996914 5911458 16 18408044004923173076 5937810 71 17846506893995087265 59682541 35 17240489104515159881 636775 72 18334575695092544741 9953998 17 16081092588738082083 > 500.2 30.42 2.51 0.99 51.35 0.91 0 26.44 -6.93 -0.44 0 0.4 -0.07 -1.82 > 1089.623 > 267 > 2 5 10 $$$$