56928033 -OEChem-05042412383D 46 49 0 0 0 0 0 0 0999 V2000 7.3724 0.4693 0.0423 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 4.8933 -0.0368 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -1.9007 -0.2793 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 2.2112 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -2.8455 0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -3.2402 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -1.6833 -1.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 1.8021 0.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -0.8613 0.7845 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 2.6134 1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 2.2790 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 0.7252 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 3.9860 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 3.6137 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -0.5595 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 1.0529 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -0.0460 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -1.3685 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -1.6914 0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 0.2476 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0618 -2.3969 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -1.2499 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -0.7789 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 -2.0987 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 -1.7409 0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -0.2463 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 -1.2281 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 0.2666 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -0.2244 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 2.1193 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 2.7063 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 1.5511 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 2.3712 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 3.9204 1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 4.5805 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 3.9578 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 3.5261 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -0.0458 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1654 1.2681 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7833 -3.4336 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8165 -0.5484 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1282 -2.8962 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6267 -2.5174 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 0.1532 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -1.6205 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 1.0493 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > 56928033 > 0.8 > 2 7 5 12 13 6 3 10 8 9 11 1 4 > 38 1 -0.11 10 0.37 11 0.37 12 0.11 13 0.23 14 0.23 15 0.21 16 0.47 17 0.09 18 0.09 19 0.47 2 -0.46 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.11 3 1.45 38 0.42 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 > 5.2 > 11 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 12 15 16 17 18 19 rings 6 17 18 20 21 23 24 rings 6 2 8 10 11 13 14 rings 6 22 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0364A72100000002 > 78.5058 > 55.864 > 10580692 12 18411417303663102106 10670039 82 18338813208810648646 10675989 125 17469875590228847669 10906281 52 18339380603227461531 10930396 42 18195782255085055424 1100329 8 18194684988775920310 11578080 2 17097470043532754487 11646440 116 18340217361545830083 12107183 9 17397256141444096994 12156800 1 16373496697917641844 12166972 35 17822013129239212422 12236239 1 17749384854101469386 12516196 113 18413387661240407554 12788726 201 18336825303934274146 13140716 1 18411706503914451888 13402501 40 18343016731367112056 13540713 4 17827351392074951227 13782708 43 17416984846000610558 13911987 19 18262816153939990918 14068700 675 18130502028855303441 14394314 77 18409733937046968113 14787075 74 18335139786699774979 14790565 3 17476927857409463601 15131766 46 15265336372455340746 15420108 30 16964625755990556074 15439362 3 18048592922254731509 15927050 60 17549262983390020396 15961568 22 18411422804534682398 16087824 20 18338798889496016209 167882 2 17976261553646839389 17492 89 18193835938535762882 17899979 19 18189340242048935972 17980427 23 17846513542746262177 18336668 15 18113901593150167957 18681886 176 18340762770863682122 19309040 13 14403191794397551586 19611394 137 17970642993690157762 20511986 3 17968362494804357278 20642791 13 18200602393158652793 20642791 178 18261689146295485141 20715895 44 17754165384672161405 21033648 29 11530769261737087174 21049683 271 18262240035854184133 2260408 40 17272885136876502011 23402539 116 18410288099312497119 23557571 272 18270967834300686118 23558518 356 17904205819255962771 23559900 14 18265606766549874241 24771750 20 18047761678673793869 25019877 29 17131838707096029638 283562 15 18337954480837638976 3004659 81 18114179761597977174 3178227 256 18335155193791841243 3298306 158 17763753486827965172 335352 9 18410849972331115255 4280585 95 18336538408634800435 463206 1 18197500829612231415 469060 322 18339654351536830408 532947 4 18053102006186015536 57527585 103 17534662340593287683 57527585 21 17558251147540317716 6443956 14 18340769355127564113 6669772 16 17764307636224643989 6677587 24 15149641050985288533 9962374 69 18268985574747212503 9981440 41 18261118439526041962 > 577.01 12.56 4.87 1.11 11.54 6.37 -0.03 -7.28 -1.1 -1.78 0.52 0.44 0.49 -0.41 > 1219.413 > 329.5 > 2 5 10 $$$$