66540873 -OEChem-04262420433D 69 72 0 0 0 0 0 0 0999 V2000 1.4001 1.1307 3.0718 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 -1.7797 -0.3885 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 1.1492 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4764 1.6898 -1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1519 0.3664 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 -1.6074 0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 0.4380 0.3852 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 0.7024 0.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 -2.1386 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3183 -2.3114 -1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5128 -1.1638 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6476 -3.4949 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6164 -0.3926 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2852 -0.0875 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 1.5694 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1519 1.7245 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 1.2896 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 1.5606 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.7004 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 0.2708 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 1.2986 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 1.1587 1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6398 -0.0662 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0689 -0.2405 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7052 1.3808 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -1.0078 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2873 -1.1604 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2321 0.1901 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 1.2122 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -1.1763 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5075 -1.8220 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6905 -1.0950 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4426 0.9014 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6608 0.2491 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 0.7786 -2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0025 -1.7723 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4162 0.5553 -3.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2197 -2.8110 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4566 -2.9246 -1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2395 -1.3623 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4908 -1.5889 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5164 -0.9470 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4389 -0.2074 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5961 -3.9290 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8497 -4.2095 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6881 -3.3985 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 -2.1534 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -0.9099 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4324 -0.0397 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.3894 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 2.2261 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 1.9169 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 -0.3958 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1783 0.9554 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 2.3937 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 -1.8804 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 2.0922 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -2.1941 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5265 -2.8716 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4307 1.9519 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5846 0.8105 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8282 -0.1838 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 1.2069 -3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7822 -1.3400 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9441 -2.8381 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3066 -1.6703 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7826 1.5030 -4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 0.1413 -3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -0.1313 -4.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 35 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 47 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 53 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 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 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 33 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > 66540873 > 1.2 > 1 21 15 16 32 45 53 35 55 60 59 14 26 9 40 54 48 46 6 28 33 44 12 49 24 43 2 61 37 34 51 39 57 5 62 30 23 42 38 56 11 58 4 31 8 52 27 7 20 13 18 36 50 17 47 41 19 3 25 10 29 22 > 44 1 -0.18 13 0.57 14 0.34 15 -0.14 16 0.51 17 0.08 18 0.08 19 -0.15 2 -0.08 20 0.1 21 0.18 22 -0.15 23 0.05 24 0.33 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.28 36 0.14 4 -0.36 47 0.37 5 -0.57 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.87 8 -0.57 9 0.3 > 11 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 4 9 10 11 12 hydrophobe 5 2 8 24 27 28 rings 6 15 17 18 19 21 22 rings 6 20 23 25 26 29 30 rings 6 27 28 31 32 33 34 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03F7554900000001 > 119.586 > 60.979 > 11534866 41 17418097599054725502 11607047 74 18116717507877785452 12013929 2 18408880734184293441 12089408 11 18411419544797474897 12120059 9 17203326737057675999 12522641 33 14273447077631992569 12539745 222 17989208096805641913 12741549 16 17346877849313701704 13540713 4 15481003199259819504 14040221 8 17023187084940974303 14202775 3 18410294748787333499 15065858 18 18272080626674301145 15198563 99 16009026126135988252 15247644 1 18339358669990595311 15347590 135 14620514494102324922 15510794 2 17632300107881223365 155225 1 8502654813679476922 15773216 30 15502924222083949088 15840311 113 18187082897411164636 19301679 30 16558200311089315216 20105231 36 18410290320448678387 2026 5 18341610361791580486 21057603 199 18334292071989031002 21102433 48 18060133259109069263 21792961 116 18343297064716348345 21792965 169 17240778271419985293 232437 2 18413106165173625171 23569917 315 18262801908626019315 23576562 1 15213603233735107754 24771293 8 8502383256615968931 24893992 56 17988923405351697039 3092352 35 17967533498440946043 353859 58 17902224513386371850 439807 62 18413671318603472970 4874694 18 15411176642567043485 5028188 123 12251907006373510857 57591035 28 14201408167034657822 57828716 72 16371015131873188966 9937071 3 17703791414212131986 > 734.61 45.55 2.47 1.98 38.79 1.43 -1.56 36.44 -2.04 -4.26 0.38 -5.84 -0.72 -1.93 > 1554.58 > 414.9 > 2 5 10 $$$$