70234981 -OEChem-04242420023D 81 85 0 1 0 0 0 0 0999 V2000 0.0183 0.8798 4.4513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -0.6814 -0.3303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 0.3704 -1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -2.8862 -2.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 1.4567 -2.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7047 1.7150 2.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.7114 1.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 1.8178 -0.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 4.3848 -0.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -2.6264 -0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0085 1.1892 -1.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -4.0967 -0.1683 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2900 -4.6677 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -4.5618 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -1.7826 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -3.6602 2.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 -2.2704 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -2.1533 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -6.1900 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -4.0451 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -4.3343 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -0.4850 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 -0.6816 -1.8624 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1710 0.0075 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1527 -0.4324 -1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -1.4510 3.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 0.3204 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -0.1573 3.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.1563 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 0.8222 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3458 1.3077 0.5805 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8475 0.4284 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 2.3962 -2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 2.6100 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 3.3314 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5359 0.9339 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 2.4601 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2285 1.5962 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 2.0151 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 3.5413 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 3.3188 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2792 1.7101 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 5.6828 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8664 -4.5145 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -5.5825 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 -4.5916 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.6661 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -4.0129 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 -6.6525 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 -6.4921 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 -6.6360 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6476 -4.3943 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -2.9565 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 -4.3169 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 -4.7518 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -3.3225 -2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 -4.9162 -2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -0.5817 -2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 -0.8103 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 -1.2773 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -0.3065 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.8255 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 1.3373 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 0.7303 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7016 0.0555 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3274 -0.4468 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 2.0788 -2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 2.9226 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 2.3774 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 3.2834 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 3.7235 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6029 4.1920 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 2.6609 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0893 4.5247 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 1.9043 3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3411 1.4590 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1817 2.6651 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7714 0.9218 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 6.4094 -0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 5.8715 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 5.8511 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 36 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 30 2 0 0 0 0 6 38 1 0 0 0 0 6 75 1 0 0 0 0 7 38 2 0 0 0 0 8 39 1 0 0 0 0 8 42 1 0 0 0 0 9 41 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 24 29 1 0 0 0 0 24 59 1 0 0 0 0 25 30 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 29 36 2 0 0 0 0 29 37 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 38 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 73 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 70234981 > 1.2 > 1 40 26 36 19 44 37 43 50 33 46 52 20 17 23 42 35 49 7 39 6 29 30 51 13 45 41 16 28 12 9 24 48 38 14 34 32 21 5 18 11 10 22 47 27 2 8 15 25 31 3 4 > 41 1 -0.18 10 -0.48 11 -0.66 12 0.3 15 0.12 16 0.14 17 -0.14 18 0.57 2 -0.18 22 -0.14 23 0.34 24 0.57 25 0.06 26 -0.15 27 -0.15 28 0.18 29 -0.14 3 -0.56 30 0.57 31 0.06 32 0.3 33 0.3 36 0.18 37 -0.15 38 0.66 39 0.08 4 -0.57 40 -0.15 41 0.08 42 0.28 43 0.28 5 -0.57 6 -0.65 62 0.15 63 0.15 7 -0.57 73 0.15 74 0.15 75 0.5 8 -0.36 9 -0.36 > 10.4 > 14 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 38 anion 4 13 19 20 21 hydrophobe 6 10 12 14 15 16 17 rings 6 11 31 32 33 34 35 rings 6 15 17 22 26 27 28 rings 6 29 36 37 39 40 41 rings 7 3 10 15 18 22 23 24 rings > 43 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 042FB36500000001 > 181.7262 > 71.167 > 10074138 170 18265610064314403430 10721379 63 17696477282338305125 11445158 3 17829862392257718546 11505856 67 18190743231053396964 12156800 1 18125700521131711866 12788726 201 17900264405362404966 14028597 1 17751907266893401379 14068700 686 18264785281072245325 14415361 192 17767678731023338728 15200665 1 18337117876974368130 15664445 248 17690283703337686047 15815584 197 16371571358921416605 16067690 210 17905593746822920560 16114785 44 17898862506609530016 17809404 112 17345184701060877704 19311894 1 17979068620356166295 21716022 299 17413028690756003274 23559900 14 17618784657391417749 24941158 1 17760673385459390777 3493558 16 17548400523997980960 376196 1 18115319855739172245 469060 322 17693396833336680406 50150288 127 17245305085672871484 508180 173 17616279995177132900 59444896 2 17823677832608974995 6695519 79 18126593187878123145 9981440 41 18334871488798811857 > 837.61 10.31 7.91 3.18 5.56 5.73 -2.93 -17.33 0.98 -8.56 2.08 2.25 0.89 -0.94 > 1791.103 > 463.1 > 2 5 10 $$$$