22997399 -OEChem-04192420203D 54 56 0 0 0 0 0 0 0999 V2000 7.1106 1.8934 -0.1200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 0.4685 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 3.0997 -0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 -2.3353 0.1665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.7211 0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 1.6251 -0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -2.9615 1.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -3.1096 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 -0.9744 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.0118 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -3.5305 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 -3.2165 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 1.3368 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 -0.2776 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 0.5806 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -4.1625 3.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -4.0616 -3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 2.3514 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 0.7557 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 2.0717 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 0.8974 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 2.1078 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 -0.0026 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 2.4152 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 0.3047 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4324 1.5137 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5966 0.2543 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 3.6653 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -3.7613 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 -2.2372 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -2.6476 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -4.1181 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7877 -4.2837 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 -2.7413 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 -2.2233 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 -3.6462 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -1.2985 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -4.5594 3.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 -4.9865 3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -3.4258 4.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 -5.0842 -2.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 -3.6359 -3.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 -4.1078 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4885 3.3880 -0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4816 2.8278 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -0.9489 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 3.3601 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 -0.4061 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1513 -0.6029 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6530 0.0416 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 1.1489 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6426 4.0907 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 4.4661 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 2.9111 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 22997399 > 1 > 1 3 6 4 5 7 2 > 28 1 -0.18 13 0.31 14 -0.15 15 0.62 18 -0.15 19 0.08 2 -0.36 20 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.28 28 0.28 3 -0.36 37 0.15 4 -0.84 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.41 > 8 > 9 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 5 9 cation 3 5 6 15 cation 6 10 13 14 18 19 20 rings 6 21 22 23 24 25 26 rings 6 5 6 9 10 13 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015EE99700000001 > 110.9393 > 45.846 > 10411042 1 17690280834152150831 107951 10 18260834825550024706 12160290 23 18048569771884789576 12553582 1 17185886532562218382 12788726 201 18120361318558361234 13140716 1 17759812828474040513 13540713 4 18120389661939181521 13540713 5 18123737670513758481 14659021 117 17836632399594340842 14674994 50 16126685070786545798 14790565 3 18409736131670033980 14844126 61 18126842935783880194 15042514 8 18120377815838675883 15361156 5 18122072172327204332 15664445 248 17477490807009138543 15927050 60 18334857212502055026 16087824 20 18269552918531130439 20101258 96 17690008155563010672 20197701 30 18409443687324899645 20602899 9 17060064795126139078 20642791 35 17692263941159522885 21033648 29 18336816559260429792 21133665 82 18410859842134306278 21796203 349 17109905352745028763 22182313 1 18126875839159239070 23366157 5 17752771216976118395 23559900 14 18200027494997013640 23598288 3 17829339321212505030 25147074 1 18124863570404796281 283562 15 18408884075246759161 3380486 145 17552362493588542882 3411729 13 18194686960577119041 3759504 43 17967813902731226395 376196 1 18341052917410472542 38695281 34 18201719500987638863 394222 165 18265327313906681371 4073 2 18189055473296084792 497634 4 16953095615990122262 5104073 3 18335424504345315209 59755656 520 17822282544127149058 6669772 16 18335420149591530094 9841814 1 17471015778996044371 > 551.41 11.16 5.56 1.92 11.38 5.06 -0.43 -14.23 1.45 -3 -1.22 -0.4 4.22 -0.24 > 1164.557 > 313.2 > 2 5 10 $$$$