60067971 -OEChem-04252417093D 92 96 0 1 0 0 0 0 0999 V2000 0.2443 -1.5862 -1.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 0.1165 -0.5707 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.0995 0.1560 0.3316 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 -1.3162 1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -1.7329 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -0.1958 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 -0.3069 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 -1.5411 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3887 -1.9461 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 -0.6722 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -0.8039 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 -0.8289 2.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 -2.5699 1.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 -1.7787 -1.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 -2.7815 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 1.1130 -1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 1.4220 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 1.8543 2.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6845 0.3966 0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 0.3201 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 1.5537 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 1.7452 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 0.3536 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1914 0.3638 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9275 -2.4223 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1033 -3.0429 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1585 2.4329 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8928 2.4044 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9547 -0.6492 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 -0.7557 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -0.1568 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 -0.2640 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -0.1988 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 3.2326 2.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9998 -2.4148 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4960 -2.9913 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0130 -1.5352 -1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1496 -1.8572 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 3.5112 -2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3079 3.7757 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5272 4.8459 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6018 4.7506 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 -0.6143 3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4997 0.0937 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4638 -1.5777 3.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -2.3997 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 -3.4116 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 -2.8846 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5836 -2.6987 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6469 -0.9459 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -1.7676 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 -2.6532 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5408 -3.7918 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -2.8084 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.2367 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 0.7380 -2.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3733 1.2866 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7334 1.8556 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 1.1091 2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 1.2742 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 1.3229 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 1.3946 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 2.4301 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 2.4855 0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 2.0407 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9211 -3.1026 1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 -3.9214 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 2.7682 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 2.3105 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7053 2.0001 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0320 2.5269 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9945 0.0237 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9539 0.1077 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 -1.0262 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -1.2485 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 4.0264 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 3.3016 3.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 3.4265 3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8333 -3.0955 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0815 -3.8362 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8577 -1.5440 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2357 -1.8354 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8692 3.6363 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 3.2022 -3.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 4.1853 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1978 3.6713 0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 4.7642 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3619 5.6013 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 5.1989 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7185 4.9004 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8982 5.7227 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4164 4.3838 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 26 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 27 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 28 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 18 59 1 0 0 0 0 19 31 2 0 0 0 0 19 60 1 0 0 0 0 20 32 1 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 24 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 31 1 0 0 0 0 23 33 2 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 66 1 0 0 0 0 26 36 1 0 0 0 0 26 67 1 0 0 0 0 27 39 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 40 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 37 1 0 0 0 0 29 72 1 0 0 0 0 30 38 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 2 0 0 0 0 35 79 1 0 0 0 0 36 38 2 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 38 82 1 0 0 0 0 39 41 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 40 42 1 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 41 87 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 M CHG 1 2 1 M END > 60067971 > 1.2 > 4 19 12 17 1 14 23 21 20 9 8 3 22 18 11 24 27 5 25 13 10 2 7 6 16 26 15 > 42 1 -0.14 10 0.3 11 0.1 16 0.35 17 0.37 19 -0.14 2 -0.04 20 -0.15 21 0.14 22 0.14 23 -0.14 24 -0.14 25 -0.15 26 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 0.2 5 0.28 6 0.32 60 0.15 61 0.15 66 0.15 67 0.15 7 -0.04 72 0.15 73 0.15 74 0.15 75 0.15 79 0.15 8 -0.14 80 0.15 81 0.15 82 0.15 9 -0.14 > 10.2 > 10 1 3 cation 1 41 hydrophobe 1 42 hydrophobe 3 4 12 13 hydrophobe 3 5 14 15 hydrophobe 5 2 4 6 8 10 rings 5 3 5 7 9 11 rings 6 18 21 22 23 24 33 rings 6 8 10 25 29 35 37 rings 6 9 11 26 30 36 38 rings > 42 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 0394908300000004 > 139.3258 > 50.924 > 10299344 5 18408603664773513343 11135926 11 16056879109765141527 11607047 74 18058731442593509568 11828532 37 17704071794530806176 12089408 11 18261394417197378922 12758862 56 17988635307677627163 13248334 5 17840577416438518113 13811026 1 17775563126277843947 14068700 675 18341897389559546904 15064986 266 18113907061376615705 15183329 4 17894344484176485282 15419008 91 17845069853471759785 21779490 71 17460316788077142212 21781051 124 17989494043470723278 21792965 169 18268731509939613452 23522609 53 18197807503051915408 4516262 110 18044386152798126868 4625314 4 18409169887423001012 5470011 282 18187646967564735486 5937810 71 14418402249499748263 9831232 110 18130231454537739310 > 856.25 34.11 4.88 1.91 4.21 5.77 -0.42 -10.72 10.83 3.42 1.62 -3.21 1.16 -5.34 > 1817.411 > 482.7 > 2 5 10 $$$$