20923688 -OEChem-04192408033D 53 55 0 0 0 0 0 0 0999 V2000 -5.2871 2.6907 -0.4206 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1370 -2.4880 -0.8246 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 0.2450 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -1.6140 0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0690 -0.3460 -1.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 0.4569 1.5752 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.5586 0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 0.1076 1.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 1.6771 1.3769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0505 1.5076 0.9933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1193 -1.8341 1.4573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 0.3217 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1741 -0.5257 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 0.1641 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 0.3340 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 0.2233 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.3812 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 1.4047 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5874 -0.0050 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -0.9740 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 -1.2114 -0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0353 1.1674 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5082 -0.1407 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5243 -0.0115 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8208 -0.1126 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9276 -0.2328 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6943 -0.1253 -1.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9908 -0.2264 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 3.2509 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 -3.5350 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 -0.3457 -3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 1.2041 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -0.5631 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 1.5403 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 0.1045 2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -1.8071 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6903 1.9964 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5265 -0.3194 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 -2.1729 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -2.5559 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 0.0675 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 -0.1093 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5744 -0.1241 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9487 -0.3103 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 4.2627 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 2.6603 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3923 3.3100 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3645 -3.5594 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9490 -3.4906 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7664 -4.4804 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3549 -1.2088 -3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 0.6025 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9379 -0.4426 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 26 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 35 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 20923688 > 1.2 > 1 41 14 34 64 3 50 39 26 20 52 38 45 58 56 51 61 69 22 8 57 18 67 48 62 5 65 44 63 37 9 47 53 49 70 29 6 43 60 21 33 46 36 12 24 2 66 54 17 35 30 11 59 19 4 28 27 13 31 15 16 7 55 68 23 25 32 10 42 40 > 42 1 -0.36 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.12 16 0.57 17 0.72 18 0.08 19 0.12 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 31 0.28 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.36 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 10 > 12 1 1 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 15 18 20 21 22 23 rings 6 19 24 25 26 27 28 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F452800000001 > 109.8017 > 60.898 > 10391435 84 16916774228650967390 10670039 82 18186794769403284453 11135926 11 16487257655848107343 11315621 246 18338505444297297727 11386260 185 18341898532944325164 11973863 73 14476972159367268871 13383668 90 18412827993185456631 13668630 136 17775284971753873674 13673619 4 16343984698074360856 13685833 64 16630525150439134010 14856354 85 18261670463588856015 150020 25 18060419110303175164 15064981 194 16444497721953669530 15183329 4 17894629249335202840 15198563 99 18130225943620743712 15276724 80 16370437835552638198 15419008 91 17916000465519188200 15461852 350 18408044026218544615 15510800 12 17131846377891879878 1577012 14 17676764297150878121 1768 4 14634875244782864109 1818759 1 15769785658738192172 18335252 114 16370720440242988006 18603816 31 14979946013342245053 195137 175 17313109644311911652 20105231 36 18341050809442218011 2026 5 17060338530909321655 20982279 24 16773256049513722094 22224240 67 11963391842654477232 22288116 15 17967816089392086011 23081809 10 17676476220814702233 23522609 53 17678173802449545401 23576562 1 17823989028896082452 2838139 119 16732701640426518700 3711267 37 15357709565577935494 4107672 100 18408882923905308445 4169191 19 16225766302571196836 44389302 135 12391241457910364068 44880568 143 18272374148771150144 5219985 9 13542460977502106938 5470011 282 18060423543295273140 58260988 114 15337693072859413909 58902169 19 17603302678694544278 5911458 16 17168148901539861444 59682541 35 12324249351551624257 5969126 39 16200148759728852648 6201320 82 16951683567971616669 636775 72 12108051268471880959 9953998 17 8286198349276439997 999808 66 17060339643220973679 > 578.73 30.11 2.3 1.96 34.02 0.08 0.65 4.19 21.13 -8.19 0.76 4.45 -0.09 0.1 > 1237.881 > 320.6 > 2 5 10 $$$$