44143837 -OEChem-04252413223D 56 60 0 0 0 0 0 0 0999 V2000 4.8373 -2.2808 2.8503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 2.9699 0.2491 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9495 -0.1766 1.5742 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.6489 -1.3480 0.8557 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1169 0.5046 -0.1743 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 3.2168 1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4468 3.7956 -0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -0.3868 -0.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2179 0.7303 -1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7683 -1.3298 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3233 0.1941 0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 1.3355 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 3.0378 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 1.9068 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 0.3427 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 0.5797 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 2.0309 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 1.0693 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 -0.2172 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 4.2721 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 -0.9500 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 -1.2267 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 3.2604 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 4.3804 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -0.5045 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 0.9427 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -1.7772 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 0.4912 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 -0.8977 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 -2.2043 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 -2.0544 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9805 0.2141 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4346 -1.0587 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9024 -2.8946 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -2.7255 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -4.1062 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 -3.9372 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -4.6275 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6124 -0.5712 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 1.8754 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 5.1510 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -1.7650 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -2.2391 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 3.3608 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 5.3353 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9827 0.4173 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -2.5749 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 1.4866 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8621 -0.9449 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9616 -0.6610 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8706 -3.0456 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6803 0.9944 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 -2.2003 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -4.6564 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -4.3427 -2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -5.5706 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 39 1 0 0 0 0 8 16 2 0 0 0 0 9 26 2 0 0 0 0 10 33 1 0 0 0 0 10 39 1 0 0 0 0 11 26 1 0 0 0 0 11 29 1 0 0 0 0 11 46 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 23 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 28 32 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 53 1 0 0 0 0 36 38 1 0 0 0 0 36 54 1 0 0 0 0 37 38 2 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 M END > 44143837 > 1 > 1 24 43 15 14 31 38 46 30 34 44 22 32 33 8 26 23 35 48 20 21 13 5 29 6 39 28 40 41 25 17 9 18 16 11 3 42 45 2 19 10 4 37 27 12 36 7 49 47 > 52 1 -0.18 10 -0.36 11 -0.73 12 -0.01 13 -0.01 14 0.09 15 0.09 16 0.4 17 0.09 18 -0.15 2 1.32 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.54 27 -0.15 28 -0.15 29 0.44 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.08 34 0.18 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 1.3 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.57 > 7 > 11 1 10 acceptor 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 15 18 19 21 22 rings 6 13 14 17 20 23 24 rings 6 2 12 13 14 15 16 rings 6 25 27 28 31 32 33 rings 6 30 34 35 36 37 38 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A194DD00000001 > 114.8029 > 55.869 > 10411042 1 18268432331034180406 10533779 47 18334306379547466835 10580692 12 18411418415136166673 10917259 128 16701472144119467409 11374522 72 13542167437820012762 11456790 92 18342746221916792257 11607047 191 17414700271687797608 117089 54 18054796083691996222 12107183 9 18199477562825579801 12522641 24 18408603669194886467 12655387 17 18194972838085173357 13533116 47 18408039624172367790 13617811 41 15357698569739516143 13782708 43 18040991809250566783 13785724 45 18271250396347383926 15347590 135 18059280055613756024 15400415 2 17763176243165860548 15467298 65 17984968539257715871 15927050 60 18052254287348504486 17492 89 18195243313962141430 19301679 30 18340768122376757642 21130935 74 18339924943741768987 21344244 78 18270946978493105848 21703447 108 18411410714350034576 21781055 127 16988578883860177563 22033318 11 17986415329197575441 22889206 1 17771608325293784456 255183 451 18200884959531941038 4073 2 18045502173324619819 4144715 1 18261114101814040633 44344687 77 18260842470765613035 70251023 43 18408604725915155576 9831232 110 18334289825477716462 > 752.17 22.29 5.88 1.29 57.05 1.42 -0.64 -17.06 -3.41 -12.44 -0.6 -1.43 -0.78 -0.13 > 1661.698 > 408.8 > 2 5 10 $$$$