56123171 -OEChem-04262423473D 52 53 0 0 0 0 0 0 0999 V2000 -6.2661 -0.1230 -0.0817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 0.7176 0.5330 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 0.7101 -1.9235 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 0.3002 1.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 1.5798 -0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -1.2808 3.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 0.8666 -2.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 0.0054 -2.6371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 1.4123 0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2909 -1.3807 0.8155 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8591 2.8950 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 3.4248 1.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 3.2309 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 3.4618 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -0.7362 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 -1.7629 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -1.6773 1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -0.8456 -1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -2.8991 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 -1.9817 -2.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -3.0083 -2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -1.2045 1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -0.9301 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -0.0619 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -0.3179 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 -1.2860 2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 -0.4179 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -1.0299 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3348 2.3392 -1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 0.9395 -0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 4.5022 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 2.9362 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 3.2778 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 4.3128 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1577 2.7799 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 2.8478 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 4.4531 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 2.8299 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 3.6220 -0.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -2.6608 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 -1.0015 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -0.0653 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -3.7068 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -2.0671 -3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -1.3911 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1084 -3.8928 -2.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 -0.0020 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -1.7679 3.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 -1.3147 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4014 2.9000 -2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 2.2958 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 2.8251 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 6 22 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 56123171 > 1.2 > 1 81 122 125 82 67 55 142 28 76 137 79 118 75 51 25 88 116 108 101 21 146 72 117 89 95 97 130 133 139 115 134 78 107 27 98 87 31 144 62 44 10 127 123 131 135 136 114 147 17 52 84 7 42 39 129 145 34 53 103 41 13 85 40 30 38 141 111 110 71 74 22 54 124 105 112 61 90 56 119 138 57 36 9 92 100 77 73 65 37 35 83 5 26 128 12 48 140 99 6 106 63 49 43 91 4 102 14 2 132 143 24 113 96 32 69 70 29 60 148 66 94 8 46 64 16 50 18 93 45 109 23 80 86 121 20 126 19 120 11 59 47 104 3 15 68 33 58 > 35 1 -0.18 10 -0.73 11 0.36 15 -0.01 16 -0.14 17 0.44 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 0.54 23 0.09 24 -0.01 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.11 3 1.2 30 0.42 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.57 7 -0.65 8 -0.65 9 -0.91 > 8 > 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 11 12 13 14 hydrophobe 6 15 16 18 19 20 21 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03585F2300000001 > 67.9859 > 50.783 > 10670039 82 16516264936836299183 11135609 149 18128534860672085718 11595378 159 15213285448746167621 13402501 40 18187082896640706400 13692115 46 15186898041626737076 13726171 33 16371306445085392405 13899415 180 18055925299091570526 13947920 24 17461759252900629030 14251757 17 18334011675079837001 14289585 56 17843703074797942550 14347329 18 17095536066735012438 14537116 161 18048864209880454781 14739800 52 16299526052985019006 15210252 30 17895774893518091604 15806764 133 18335152963917525187 17357779 13 18269570364075603122 17818456 19 16986335788947806057 17921350 177 18188485917044320752 1813 80 17559413365389506374 20511986 3 16630528453053161873 20600515 1 15944241663428400907 21033648 144 18122057877979775992 21860390 5 18341058492430997260 221357 26 18337115575093397903 23536364 44 18045797692907971390 23559900 14 17822589303560319109 238 59 18270112547672419572 3052486 1 16660638565994288725 341906 21 16877665668727627151 46194498 28 18411142475876590991 5081480 168 18270415892232341501 508706 21 17750229369568279683 574716 61 17775283884974219087 59025328 239 17701245937424800142 5969126 39 17912093755330815966 6823239 73 17604157015950155685 > 567.07 11.56 3.86 2.69 10.47 3.04 0.29 -1.23 4.32 -5.32 0.48 1.34 -0.81 3.65 > 1157.239 > 330.6 > 2 5 10 $$$$