6440480 -OEChem-05072414373D 47 48 0 1 0 0 0 0 0999 V2000 -2.2651 -1.1739 -1.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 0.9282 0.3247 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.7579 -0.3032 0.5403 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1703 -1.4697 -0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1567 0.1730 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 1.9841 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -1.6663 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 1.6258 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 0.7934 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -0.3518 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -2.7619 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2495 -0.2094 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 1.0784 -0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5465 0.8255 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5506 1.9251 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -0.0263 0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6553 -0.3036 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2401 -1.0674 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -0.5689 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9365 -0.4266 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 0.1421 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 2.9768 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 1.9742 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -2.3786 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -2.0909 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 2.2727 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 1.7339 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5768 0.5938 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 1.7551 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -3.5885 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -3.0429 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 -2.6609 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -1.0593 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -0.3107 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 1.6474 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 1.7925 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 0.3400 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 2.1610 -1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 2.8750 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 1.4088 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -0.9869 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 0.4888 1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 0.6425 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -0.8806 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -2.0319 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3055 -1.2576 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 -0.4973 2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 M END > 6440480 > 0.6 > 1 63 59 58 29 70 47 24 21 62 73 64 42 11 71 13 60 33 52 34 57 3 28 49 68 40 41 65 69 18 66 27 50 55 19 23 30 12 51 22 54 61 17 43 48 25 38 15 6 26 7 31 56 16 67 72 37 45 4 53 2 5 32 14 8 44 20 36 9 39 10 46 35 > 12 1 -0.68 10 -0.28 12 -0.29 13 0.14 2 -0.81 3 0.27 33 0.15 34 0.4 4 0.28 6 0.27 7 0.14 9 0.41 > 5.2 > 8 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 18 hydrophobe 1 2 cation 5 12 13 14 16 17 hydrophobe 5 2 3 5 6 8 rings 6 2 3 4 7 9 10 rings > 18 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 0062462000000001 > 28.0563 > 40.675 > 10062212 137 18410012169217303434 11036077 51 18334861636328769987 11315181 36 18335979861566111578 12107183 9 18264770948681547416 12236239 1 18260267451784998288 12596602 18 18271799147613334522 12916754 54 17604992700753682815 12969540 37 16536229152030649031 13073987 5 18262521523831457896 13167823 11 18409168848600110338 13403585 85 18060131064206012456 13583140 156 16845564327780889430 13675066 3 18060425728879660662 13760787 5 17313107471258679558 14004511 7 18408890637360655692 14178342 30 18411143528228338310 14251764 38 17131830980355275832 14420673 8 18267589005753358642 15042514 8 18268718367134595723 15375358 24 16630533911872036012 15537594 2 17749106652707327762 16945 1 18271542969629876185 1741750 31 18059308569167897001 17492 89 18190747637990308410 17780758 139 18411691081087565290 17862501 102 18408885161435556954 17980427 23 18273210937080196164 1813 80 17313112900166082718 18186145 218 16588300656953246144 19141452 34 18408885110091316502 19489759 90 17918270935533758400 20279233 1 16630254661820071788 20281475 54 18186801422391554412 20600515 1 17988655072853989568 20645476 183 18334297561441355339 20645477 56 18131078116670727409 21065198 48 18337110172367632216 21339142 126 18113896035452203524 21524375 3 18337965506319465337 21728266 224 18271237317813251566 2306618 200 18187355554455428861 23402539 116 18273491260746967949 23532345 12 18335422413027992076 23557571 272 17631471062390312284 23559900 14 17774177716706251892 23598288 3 18270686505537584039 23598291 2 18114467880567322236 2838139 119 17676760973606347125 312423 11 17897176920676477638 351380 180 17418089902130179256 351380 3 17676203534206190234 5104073 3 18339084899197874448 559249 180 18335698325727006114 573450 72 18411135853263802426 67856867 119 18265897046167824428 7226269 152 18059575750414598536 7615 1 18190471638891016116 9862522 239 18117554033391933789 9981440 41 18200880586838703195 > 359.58 10.9 2.24 1.23 16.15 0.54 0.27 1.36 -3.84 -2.07 0.21 0.46 -0.28 -1.96 > 718.673 > 214.8 > 2 5 10 $$$$