5308771 -OEChem-04252406033D 63 65 0 1 0 0 0 0 0999 V2000 0.3365 -4.3193 0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7093 -0.1735 -0.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 1.5835 2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7668 0.6204 -2.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5372 1.8092 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1834 -2.3858 -0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8378 2.3228 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 -0.5485 -0.1624 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -1.0729 -0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4414 -0.1556 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6623 -2.3098 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -0.9977 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -2.3504 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3622 -3.1100 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -0.3016 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -2.7359 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9284 -1.6027 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -0.1900 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 0.2958 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -4.0945 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3408 -1.4714 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 1.0048 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 0.5191 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 1.1165 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1038 0.0823 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2974 1.5551 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 1.4215 3.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -0.0193 -3.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 3.2019 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9957 3.7155 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 4.4837 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4412 4.1067 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 -1.4602 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 0.3735 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 0.6034 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4916 -2.9756 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7901 -2.0208 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 0.4055 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -0.6738 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 0.1785 1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -4.8653 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 -4.3702 -0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -4.1400 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4690 -0.5259 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6426 -0.1824 0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 1.8216 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3574 1.7399 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 0.3697 3.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 1.8942 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 1.9452 4.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 0.1635 -4.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 0.4197 -3.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2337 -1.1053 -3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4936 3.6120 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 3.7229 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 3.3623 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7412 3.9557 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9968 4.1747 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1077 5.5630 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 4.2716 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1269 3.6555 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5714 5.1923 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 3.7706 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 21 2 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 5308771 > 1 > 1 43 86 85 58 53 12 66 29 27 19 24 57 41 74 37 82 14 49 65 72 44 83 16 67 40 35 73 59 8 61 32 54 22 25 77 46 69 50 6 9 39 55 70 81 52 26 4 10 28 34 79 71 45 38 21 78 18 48 51 63 84 3 68 31 13 42 76 62 23 56 15 64 30 47 20 5 80 33 2 60 75 36 11 7 17 > 33 1 -0.57 10 0.18 11 0.06 12 -0.33 13 -0.09 14 0.6 15 -0.14 16 -0.18 17 -0.24 18 -0.15 19 -0.15 2 -0.43 20 0.18 21 0.81 22 0.08 23 0.08 24 0.08 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 38 0.27 39 0.15 4 -0.36 40 0.15 5 -0.36 6 -0.57 7 -0.56 8 0.03 9 0.14 > 10.6 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 3 30 31 32 hydrophobe 5 8 12 13 16 17 rings 6 15 18 19 22 23 24 rings 6 9 10 11 12 13 14 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 20 > 0051016300000001 > 98.7114 > 60.993 > 10906281 52 17677063385925697543 11135609 201 18411424978268240731 11475781 23 18272090478907161684 1200032 147 17603884268884709622 12236239 1 17169820310149774770 12390115 104 18410581665344494607 12422481 6 17168972409847315199 13627167 48 17988090967891540545 13782708 43 12391502075860635117 14040221 8 18261406559861463388 14251764 75 18265335011200134013 14294032 229 18041558036185570212 14790565 3 18337108969613096631 15198563 99 17913475021060873647 15513586 35 16953116472156198141 15980000 95 17184468716292415403 16728433 281 18338533996707716356 16990350 14 18048031870734461513 19304671 126 17632011945176845761 20691028 202 18266175025257512005 21033648 29 18198896088472001738 21424621 283 18409165511030622289 21585480 29 13335607699079881793 22033318 11 17313662651031381972 22122407 14 15719379664248092311 23516275 100 17913745466219293873 23522609 53 17386301977046124964 23559900 14 18270127949942439126 23569914 152 17126218866389312223 2748736 6 18334847299859460237 2838139 119 18200863011921841223 312425 54 12396569694851588317 3918712 181 18335973212641291853 4058900 60 18041286478267077659 42767 28 17846498080700966761 437795 171 17756420470669422669 44249763 50 17631148940169997211 5104073 3 17968090877252520739 59682541 52 16486979513760606382 636775 72 18339076120169403672 9849439 229 18335980883130271545 > 612.48 19.74 5.49 1.98 10.71 1 0.18 25.69 4.8 10.03 -1.72 -5.41 0.91 0.61 > 1294.572 > 344.9 > 2 5 10 $$$$