24982476 -OEChem-03282421323D 43 45 0 0 0 0 0 0 0999 V2000 -8.2821 -1.1371 -0.8157 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -0.4482 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2086 -1.7208 1.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6088 -0.4042 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 1.4919 1.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2304 -0.2239 -0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -1.0231 -0.4754 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -0.7515 0.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 0.1903 -1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -0.5056 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -0.8016 -1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -1.4842 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.2471 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -0.8176 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -1.0692 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -0.5091 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 1.4847 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8192 -0.0275 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 1.9662 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1529 1.2102 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 0.5254 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9202 0.6875 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 1.7838 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0271 1.3371 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8900 -0.0004 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 0.2297 -2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 1.1871 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 0.4383 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 -0.9193 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 -0.4393 -2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -1.7738 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.4656 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -1.6238 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 -0.4266 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -2.1247 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 2.1143 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5860 -0.6056 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4414 2.9320 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 -1.4915 0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1685 1.5858 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -2.0942 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 2.7821 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9315 1.9249 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 M END > 24982476 > 1 > 1 132 62 45 61 52 31 128 133 34 93 131 118 11 104 49 105 125 119 81 83 84 123 48 113 7 108 121 20 63 41 66 129 107 130 120 124 110 89 101 111 127 80 85 18 44 58 98 96 59 43 102 4 60 29 112 64 36 114 35 73 6 116 71 122 22 40 103 37 55 16 65 33 79 68 92 88 19 21 51 86 82 50 38 32 75 78 87 109 100 56 77 91 54 46 53 5 72 115 47 95 2 106 17 15 30 12 126 24 99 67 76 74 26 10 117 70 42 25 97 90 23 94 27 14 3 8 28 13 9 57 69 39 > 33 1 -0.06 10 0.37 11 0.3 12 0.3 13 0.1 14 0.57 15 0.36 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.71 22 0.05 23 -0.15 24 -0.15 25 0.2 3 -0.53 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.28 40 0.15 41 0.45 42 0.15 43 0.15 5 -0.57 6 -0.84 7 -0.66 8 -0.73 9 0.37 > 7.2 > 10 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 4 22 23 24 25 rings 6 13 16 17 18 19 20 rings 6 6 7 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 017D33CC00000001 > 63.8064 > 50.746 > 10 15 16443063928652542812 10429389 143 18114173130501347341 10591671 39 17632580456990972209 10595046 47 18342458098130305083 10674148 151 8214146243906114700 10693767 8 12607139370258849060 11089746 13 18186523215610668733 11315181 36 18334856126765923747 11524674 6 14201402694481008857 11991303 11 16917062308564278383 12236239 1 18408322181159103091 12596602 18 18113903788094597672 12730499 353 15913329082754474063 13167372 99 18336547127513629784 13422730 43 18272362096896952595 13533116 47 17822291228630247138 13540713 5 15721388570876778878 13668630 136 12247673873131028517 13673619 4 10737285766097768471 13685833 64 7925912573593432140 13914758 101 17022897922663867181 13968360 50 16988849341617760766 14123256 10 16702584930905513605 14251764 18 18334576858431874965 14347424 109 18113894949727063984 14420673 8 8070022264697211769 15003188 100 14764343856272654730 15142383 8 13767921325650677959 15183329 4 17632863022551961496 15301273 46 16153426134619982202 15348495 7 16009325312687849448 15461852 350 18343305898651673743 1577012 14 18341335505000166305 15840311 113 18408605886094506108 15961568 22 18343308033103265605 16989713 51 17274527850709081207 18335252 98 17561086921493702071 20105231 36 14117803544192538965 20157964 124 18412548687161792434 2026 5 11598911405576934300 20281389 69 18187082840779705812 20511986 3 17967806146684843531 21130935 74 17894632547627825203 21150785 3 17632578271037183015 21344244 181 12751246912876232284 21403212 168 17095516301253305499 21521239 73 12751243593129814260 21792961 116 16773809099419683062 22122407 14 18338248144974448512 221357 26 13183022908631784866 22224240 67 17530682121401418898 22956985 138 12109436610157304040 23035841 295 8718827582834512105 23198884 109 12391513088077667463 23622692 88 16515689939657347927 2767999 5 18131915948762769520 2838139 119 18272367576964310529 3103668 31 16126946716173421463 312425 54 17095244739356279648 3472631 163 18342182202031288492 34797466 226 13614519671394131250 351380 3 9151172026059882280 3633792 109 17676480606693690035 4073 2 17676776469494676202 4098825 35 11455902346839065155 4325135 7 18201998842267449327 5104073 3 15792594000136587160 5207 217 17203610389244850527 559249 180 11314032383736416265 59682541 35 18131353051129710187 59755656 215 15482673472404599374 59755656 520 18335414690482323119 6371380 46 12829490372427438381 6394761 36 12757144689252750175 999808 66 11743831504724893429 > 482.01 23.99 1.68 1.2 16.15 0.41 0.27 6.46 0.03 -0.11 -0.14 -0.31 -0.18 -1.77 > 1013.131 > 275.7 > 2 5 10 $$$$