23287679 -OEChem-05032422503D 51 53 0 0 0 0 0 0 0999 V2000 1.4777 -1.4538 -0.3922 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 -4.3591 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 2.1353 -1.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 3.3932 0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 0.1639 -0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 1.2101 -0.8923 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 -2.0245 0.7518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 2.1048 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 1.4378 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4091 3.2264 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 4.0568 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -0.9864 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 0.1440 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0747 4.5686 -0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 4.2406 2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 -1.3222 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -1.7787 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -2.4570 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.9135 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -3.2527 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 -1.0468 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 0.1920 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 1.2367 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 0.4360 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -0.5508 0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0798 -1.7538 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0634 -4.6469 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 1.4616 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 2.2215 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1631 1.2156 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 2.0984 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 2.8054 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0906 2.5687 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 5.0654 1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 3.5081 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 4.4407 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3792 5.2908 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 4.9994 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 3.3102 2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 4.6553 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 4.9457 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -0.7216 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.5227 -2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8178 -2.6641 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 -3.5290 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 1.3895 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 -0.3820 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -2.5596 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -3.8549 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -5.5588 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 -4.8583 2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 23287679 > 1 > 1 63 46 20 64 34 62 60 29 26 66 54 56 9 4 65 10 47 40 32 53 39 45 22 50 16 35 2 38 57 31 61 3 55 14 42 52 28 33 36 43 51 30 37 18 11 27 49 48 6 8 58 24 15 59 13 41 21 44 17 12 5 7 25 19 23 > 32 1 -0.24 10 0.27 11 0.27 12 0.1 13 0.64 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.41 22 0.09 23 0.69 24 -0.15 25 -0.15 26 0.16 27 0.28 3 -0.57 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.66 7 -0.62 8 0.27 9 0.37 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 7 acceptor 6 1 6 13 21 22 23 rings 6 12 16 17 18 19 20 rings 6 7 21 22 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0163577F00000001 > 102.9815 > 40.616 > 10074138 170 18266441157782100235 10090160 65 17908697333378495429 11552529 35 18410848842179924282 11578080 2 17702367628131707097 12107183 9 17905032661402511394 12160290 23 18270699583813214229 12293681 160 17109627678735643148 12553582 1 18054512679625538550 12788726 201 18338807804692172679 13004483 165 18339924947498588015 13140716 1 18340768251083137359 13540713 5 18113344120161003980 13583140 156 17130968946438777394 13692114 37 18122924031840405545 13911987 19 12100980390412253456 13955234 65 17040082503316727851 13968360 50 17903344915338325397 14178342 30 18410007694404855894 14400156 413 17755569792450355077 15475509 84 18338524135398591553 15842332 3 18042140850647019820 15878777 1 12738675105518859671 17492 89 18334852849210946618 1813 80 17840041954375133919 19319366 153 17324932941926883086 20197701 30 18050561846726457437 21033648 29 17905866112591332160 21033650 10 17058377968765417344 21792964 463 17387998575259895925 23366157 5 17115226426393238799 23558518 356 18187367649083249440 23598288 3 18412546522128724878 25147074 1 18114188540622082452 283562 15 18047486791940038388 314194 84 17830173867460062111 352729 6 18343026545014300069 4409770 3 18409446973665873325 4616759 239 18197754675886831912 474 4 17764589820092465309 5104073 3 18263626417644256098 59554788 281 18054230925323018116 59755656 520 18122052114033347140 79837 15 18125446315150016833 9981440 41 17487604243978564022 > 527.83 9.86 6.96 1.54 13.3 0.55 0.35 -1.08 2.14 -14.44 2.59 -0.6 0.47 -0.49 > 1106.829 > 300.7 > 2 5 10 $$$$