51561722 -OEChem-03192403293D 44 46 0 0 0 0 0 0 0999 V2000 4.2290 -2.3942 -1.7180 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 0.0244 -1.5662 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 0.1574 -0.4027 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 2.3925 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -2.6719 1.0131 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9310 -2.4242 1.3032 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 0.2746 0.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 0.0503 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 0.3855 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4707 0.1281 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 0.4733 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -0.5122 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 0.1879 -0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.3108 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 1.4391 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 1.3562 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -0.7512 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 0.2195 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -0.8342 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 0.2060 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7704 0.4569 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 0.3518 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0229 0.4758 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 -2.0186 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9399 -0.4025 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 -0.3973 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 3.5160 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 0.9170 -1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -0.3370 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 -0.0253 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 2.2976 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4024 -1.5705 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 0.1097 -2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6987 0.5545 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1105 0.3683 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9195 0.5883 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 -1.4283 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 0.1950 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8057 -0.9819 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 0.6221 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8817 -0.8158 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 4.0093 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6279 3.2475 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 4.2427 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 27 1 0 0 0 0 5 24 1 0 0 0 0 6 24 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 11 28 1 0 0 0 0 12 24 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M CHG 1 5 -1 M END > 51561722 > 0.8 > 2 48 40 84 22 36 72 15 64 69 76 25 35 68 83 41 44 13 14 30 57 85 16 53 42 38 65 18 81 49 43 34 29 31 60 74 63 32 4 52 78 54 75 19 70 27 62 50 46 80 24 37 55 12 6 82 10 11 8 21 47 20 67 17 26 9 56 51 59 5 58 39 28 3 66 79 71 45 77 1 7 33 73 61 23 > 33 1 -0.11 10 0.33 11 -0.18 12 0.03 13 0.04 14 0.23 15 -0.15 16 0.08 17 -0.15 18 0.08 19 0.11 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.91 25 0.28 27 0.28 28 0.15 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 5 -0.9 6 -0.9 7 -0.57 8 -0.09 9 0.03 > 7 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 5 6 24 anion 5 2 7 10 13 14 rings 6 13 14 20 21 22 23 rings 6 9 15 16 17 18 19 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0312C4FA00000002 > 89.9994 > 50.878 > 10162869 55 17988913496951615141 10595046 47 17703791448909344261 11135609 127 17418082252604060305 11488393 25 17824259289888055715 11578080 2 18044382866456885600 11646440 116 18260275148493486685 12107698 1 18202001005971649945 12166972 35 15985112894708662520 12236239 1 16774080652589033572 12403259 415 17967808362402905797 12516196 113 11239997858742557979 12633257 1 18408323307184080112 13533116 47 18272939284608827438 1361 2 18131074784040480494 14170010 4 18202003214248835436 15183329 4 17346605175236104109 15849732 13 16225767419790428990 20157964 124 18130790083305452924 20511986 3 17060049307462941975 21033648 29 17968362529037768437 21033650 10 15624570958575942561 21781051 124 16805906025303350315 22224240 67 17989198258084643838 22956985 138 15938077887031652139 23522609 53 16629423479102548993 23536379 177 17632300047461452813 23559900 14 18339085998947073136 23569914 152 17112105467286238495 23569943 247 17840601300962751078 2838139 119 18343018904679079501 3004659 81 16702030742110474396 335352 9 18259985985720098974 4073 2 18341614883711252047 4093350 32 17988927712766285423 4340502 62 18334013895467146023 465052 167 15502670311996176905 495365 180 18130222770134640400 5104073 3 18268428108479662538 5385378 56 17822292319499121379 54039377 194 11458961176210738504 59755656 215 17749390330437582839 59755656 520 18261387880114950591 6669772 16 18334858277437860958 67856867 119 17560513001428967216 > 536.98 17.83 2.31 1.57 10.08 0.7 -0.06 2.26 -0.04 -4.09 -0.46 0.63 -0.7 0.72 > 1130.651 > 308.9 > 2 5 10 $$$$