24860889 -OEChem-04192423233D 63 64 0 1 0 0 0 0 0999 V2000 5.9355 -1.7564 -0.1879 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 -0.5897 1.6315 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 0.4134 -0.2961 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9922 -6.0298 -1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -4.8162 0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 0.2387 -0.8709 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.3833 -2.4015 -0.8600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4816 -0.8864 -0.0912 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8677 -2.2527 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -1.2146 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 0.1063 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 1.5403 -0.2585 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7387 -3.7230 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -0.8292 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 2.6593 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 4.0035 -0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 -0.8573 -1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 -0.7488 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0403 5.1305 -1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 1.6147 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -4.8761 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 -0.8051 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -0.6968 1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 4.8088 -3.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 6.4410 -1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.7249 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 1.6713 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 -0.6677 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 1.7338 3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 1.6545 3.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 1.8601 4.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 -2.3668 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -0.8896 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 -3.0591 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -2.3794 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -1.2481 -2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0194 -1.2687 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 0.1679 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 0.8820 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 1.6650 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 -3.6805 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 -3.9256 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.3682 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 2.8203 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 3.8740 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 4.3052 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 5.2734 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 -0.9093 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -0.7254 2.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -0.8251 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -0.6339 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2583 4.5461 -3.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4158 3.9791 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 5.6706 -3.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 6.7068 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 6.3634 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 7.2645 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -6.8038 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 2.4794 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3797 1.7100 4.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 0.7105 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 1.9101 5.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 1.9166 4.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 58 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 27 3 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > 24860889 > 1 > 1 17 9 19 16 10 12 14 6 13 7 18 5 11 15 4 2 8 3 > 30 1 -0.34 11 0.27 12 0.47 13 0.06 14 -0.14 17 -0.15 18 -0.15 2 -0.34 20 -0.2 21 0.66 22 -0.15 23 -0.15 26 -0.14 27 -0.06 28 1.16 29 -0.07 3 -0.34 30 0.14 31 -0.3 4 -0.65 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 58 0.5 6 -0.81 62 0.15 63 0.15 8 0.41 > 9.2 > 7 1 4 acceptor 1 5 acceptor 1 6 cation 3 19 24 25 hydrophobe 3 4 5 21 anion 6 14 17 18 22 23 26 rings 6 6 7 8 9 10 11 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 017B58D900000001 > 51.5303 > 35.577 > 10006869 2 17680184877883632604 10721379 63 17686905320838411583 11488393 25 17323228694218764443 11582403 64 16813466043881078677 11763715 3 18188220904793333230 12058002 1 17916329211316590181 12160290 23 17914867929592187390 12293681 160 17844504657861962247 12788726 201 17970885830834331583 14028597 1 17119196723946942153 14468879 13 17613718119941848577 15475509 84 17840605996036784323 20600515 1 18341894138395326647 20642791 239 18189897702616616421 21033648 144 18200298950110064376 21120745 212 17985563370583309240 21927370 108 18189906498873584578 23559900 14 17687154884456799239 469060 322 18335431127669766129 57527585 21 16341414069890575536 59444896 2 17619952711985779641 59755656 520 17773044051150625138 7288768 16 17559123072723319074 9981440 41 17759508981102712784 > 599.42 8.54 8.05 3.59 8.98 8.98 -4.32 -1.93 5.83 -14.13 -1.09 5.63 -3 5.75 > 1230.941 > 346.5 > 2 5 10 $$$$