44144090 -OEChem-04242406423D 44 46 0 1 0 0 0 0 0999 V2000 0.5337 -4.3652 1.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 2.0586 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 3.2767 0.4958 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9938 1.9389 1.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 2.1280 0.8971 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6302 -1.2317 -0.2572 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3451 -0.4099 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -2.3251 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 -1.2918 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 -0.3513 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 -3.1900 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -2.5767 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 -0.6800 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.3000 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 0.4073 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 0.4260 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 -1.2110 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 0.5095 -1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 1.2168 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 1.0012 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 0.4702 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1356 1.2680 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 -0.6359 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 1.0602 -1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 2.8073 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 -1.7360 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 0.2751 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 0.2137 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8603 -1.9125 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -2.9657 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -3.2089 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 -0.8846 -2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 0.3813 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 0.8400 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6348 -2.0692 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 0.5456 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 1.7793 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 -1.0622 -2.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6670 1.0070 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 2.1040 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4616 0.5257 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 3.3786 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 2.1512 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7591 3.5333 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > 44144090 > 0.8 > 1 19 21 15 2 20 12 24 10 7 18 11 23 13 6 4 22 5 16 14 17 3 8 9 > 33 1 -0.57 10 -0.14 11 0.49 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.13 21 -0.14 22 0.08 23 -0.15 24 0.14 25 0.28 3 -0.52 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.52 5 0.91 6 0.14 7 0.14 8 0.06 9 -0.17 > 4.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 6 10 14 15 18 19 22 rings 6 13 16 17 20 21 23 rings 6 6 7 8 9 11 12 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 02A195DA00000001 > 84.8999 > 40.68 > 10319926 262 14490466431172903927 10622 236 12821922352358085404 10670039 82 18411423869338983748 11049842 53 16913971371342680279 11135609 201 18411986892248437531 12363563 72 11024109862767132134 12390115 104 18335148630106054538 12403259 118 17168430470678525502 12633257 1 15864370063310254785 13540713 5 18197764536884530559 13583140 156 15430031101744754143 13590594 115 17615971006656280786 13631057 29 18265044916288085215 13782708 43 12822706373153028837 13878862 14 17755285783184931269 13899415 180 11239995637859929043 13955234 65 18043251227957070323 14251764 38 18126285478983230860 14251764 75 17984431745855274977 14347332 77 11023290714289113004 14739800 52 18270099297856470208 14790565 3 18409731725169848472 14848178 5 8357962334923339793 14848178 96 18408884018789581430 14931854 50 18131064922600291989 15348495 7 13406793345942039716 15575132 122 18271241604913553165 17780758 139 11963377553260957230 17980427 26 18338785729136044806 1813 80 17619061729521260943 18222031 100 9943521890998800990 18608769 82 18268432511238391787 19784866 34 18408323271996452203 20693207 138 14260764249238165559 20739085 24 17823428088992682206 21401589 2 18187653530327310243 21756936 100 18412552036650792426 22950370 63 10015586142357441442 23559900 14 14333111005827759423 23569917 315 18260259767984355754 23929065 36 17906719651220137114 2748736 6 18335978766144489500 283562 15 18190742136179985091 2838139 119 18201717392797122956 312425 54 12179837312511000412 312425 83 17703799058968615398 314194 84 10303803307094701430 351380 3 10952055571463953684 38570 142 18198363782988800731 4144715 1 17901955468101556312 445580 204 18343582962760443472 469060 322 18042421282089173643 474 4 18261110742770164223 5104073 3 18113899373079675306 5252454 2 18270960125082543657 543368 44 18343300379719002909 56633871 153 8430321255319206801 57634706 229 18265637509672578464 5924683 9 13190348989231093025 6034566 193 17896054284881398965 6058803 2 18125985085034238647 633830 44 18340488872151259534 636775 72 18199464553881830408 7288768 16 18113343007152700627 7808743 9 18410011082891258224 7970288 3 10447933883970385484 8863177 126 12750369562921507317 9981440 41 18187082883777190019 > 486.03 14.69 3.66 1.41 6.39 1.98 0.14 -16.38 2.12 0.24 -2.02 -0.6 -0.12 -0.93 > 1050.724 > 266.2 > 2 5 10 $$$$