25244640 -OEChem-03292406153D 100103 0 1 0 0 0 0 0999 V2000 -9.9083 2.8858 0.2458 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 -0.1904 -1.8145 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 2.5036 1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 2.8895 -2.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 0.0564 0.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2693 3.2211 0.6615 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.9258 2.8412 1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4535 3.5519 -0.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 -2.0089 1.4516 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3813 -1.2936 -1.6130 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9741 -0.9462 0.5289 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7170 0.2864 1.0957 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2382 0.0863 1.1830 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7938 -0.2123 -0.2502 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3565 -0.4314 -0.2355 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5172 -0.4295 0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4714 -1.2130 -0.9062 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0075 -1.3567 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0481 0.8198 0.4019 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9512 0.6121 2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 1.2875 1.8379 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4916 0.2497 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4733 1.1641 1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 -0.6537 -1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -2.2339 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 -1.4630 0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0355 2.0519 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 -1.6959 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 0.5771 -2.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6130 1.7483 -1.9062 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9666 -0.8052 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -2.1342 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -1.7866 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -1.1208 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 -1.6409 1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7149 -1.8636 0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 -1.0635 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7587 -0.8138 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4887 -2.7866 -1.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0337 -0.5346 -2.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7025 0.6506 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0426 1.1950 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5436 1.1336 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4357 -0.7762 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 0.6844 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 0.3682 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 -2.1488 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3071 -1.3951 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -2.3197 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1092 0.5741 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 1.6678 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 0.0177 3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 1.3534 2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -0.4102 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 1.1502 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 0.3854 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9305 2.0964 2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4556 -1.4944 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9997 -0.9484 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -3.0938 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -2.1341 2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -2.5143 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5037 -2.2441 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0255 2.4521 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6099 2.8681 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 -1.6818 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8288 -1.7945 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 -2.6100 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 0.3535 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8510 0.8472 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6829 1.5229 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -0.4334 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 -0.0110 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -0.3164 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9759 3.2344 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -1.4098 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -2.6908 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 -2.8959 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -2.6074 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -2.2185 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9415 3.6268 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0952 -2.9728 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -0.5904 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0055 -2.2515 2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6944 -1.5955 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -2.9392 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2251 0.0057 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4062 -1.4235 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4519 -0.9444 -1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1180 -1.4627 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9921 -3.3197 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0913 -2.8815 -2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4826 -3.1784 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7671 0.4966 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 -1.0276 -3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8874 -0.5781 -3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9989 0.7914 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3561 1.2766 -1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4102 0.6278 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7906 1.1389 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 42 1 0 0 0 0 2 17 1 0 0 0 0 2 72 1 0 0 0 0 3 21 1 0 0 0 0 3 75 1 0 0 0 0 4 30 1 0 0 0 0 4 81 1 0 0 0 0 5 34 2 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 82 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 30 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 31 33 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 35 36 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 36 37 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 38 41 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 40 96 1 0 0 0 0 41 42 1 0 0 0 0 41 97 1 0 0 0 0 41 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 25244640 > 2 > 9 69 55 64 39 48 59 96 30 107 13 81 11 18 111 31 49 51 89 85 32 113 104 88 65 102 94 34 73 67 84 5 115 68 20 75 86 83 42 71 4 54 21 23 105 93 80 16 92 29 76 1 63 41 100 90 38 61 74 57 97 36 58 101 15 3 112 98 78 45 24 116 19 52 106 27 2 53 50 95 33 109 17 82 60 103 66 35 79 56 43 114 22 91 25 108 110 99 87 7 46 47 26 40 77 12 37 72 44 28 70 10 6 62 14 8 > 25 1 1.34 10 -1.01 17 0.28 2 -0.68 21 0.28 3 -0.68 30 0.28 33 0.06 34 0.57 35 0.3 37 0.5 38 0.5 39 0.5 4 -0.68 40 0.5 42 0.11 5 -0.57 6 -0.82 7 -0.82 72 0.4 75 0.4 8 -0.82 81 0.4 82 0.37 9 -0.73 > 15.2 > 18 1 10 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 4 1 6 7 8 anion 5 11 12 16 20 22 rings 6 11 12 13 14 17 18 rings 6 13 14 15 19 21 23 rings 6 15 19 24 27 29 30 rings > 42 > 7 > 4 > 0 > 0 > 0 > 1 > 2 > 018133E000000009 > 143.4801 > 91.54 > 10533779 47 14273730720543736025 10625338 86 17095517379933421837 10677351 14 17775565347672884327 11181472 205 18187645773764319778 11386260 185 17774722090815991576 11408170 132 18273494572145498232 11409948 41 15626235567899004564 11456790 92 13406790034432434199 11578821 258 18041849531014871405 11607047 141 17459184085079089922 12089408 11 17458060491026209795 12539765 74 16805035234059956298 13383665 225 18336838510769038821 13383668 254 17095816519799787057 13553643 46 17603581950210809252 14040221 8 18409169892530344820 150020 25 17489866047119312635 15392192 104 11025800877886720266 15461852 350 18343017843996393319 1577012 14 15791725338637770435 1754908 1 9007064568867111159 1754911 235 17846498140914481991 19315958 150 16370717111042435059 212700 22 14117519839410162629 22002106 203 9583226237835323033 23576562 1 17986102135881887199 3178227 256 12540691531510626178 3711267 37 17095521773716861317 4339292 15 11527943449114959235 44280117 145 18263926700420788639 4625314 4 17774999124574399579 504579 68 17060616707873199203 5937810 71 18187365420543972693 6691757 9 16588021330462932971 9962374 69 10663811997342140651 > 817.14 42.06 3.14 2.43 73.25 2.22 0.98 29.85 15.85 7.11 0.26 -2.3 0.3 -2.21 > 1663.907 > 479.3 > 2 5 10 $$$$