19822641 -OEChem-04192410133D 63 66 0 1 0 0 0 0 0999 V2000 -3.3500 -1.8787 1.7563 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -3.6408 -0.8806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 2.7212 -0.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 0.1210 -0.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 -1.3417 -1.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 2.7413 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 3.6465 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 1.3838 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 4.2191 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0096 4.8133 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3622 1.2803 -0.8184 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3168 1.1181 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -1.0076 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 0.1934 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -1.9967 0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -0.6766 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0196 -1.2134 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2312 1.1074 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -2.3318 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 -3.1177 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 -0.6053 0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 -3.2833 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6235 1.1708 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 0.3158 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 -2.5031 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -1.3484 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -1.2826 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 -0.0078 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 0.0766 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 1.3268 2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 2.1737 0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 2.3454 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 3.9776 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 3.2131 1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 0.8589 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 1.0710 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 4.7012 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.3676 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 5.2746 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 5.5874 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 2.1968 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 0.2794 -2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 0.9743 -2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 2.0201 -2.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -0.7194 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 1.8213 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -3.8754 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1153 -1.2687 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -4.1588 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1788 1.8930 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3751 0.3631 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1999 -2.2568 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 -0.4865 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1765 -1.3179 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -2.1588 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -0.4312 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 0.0229 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1427 0.8702 -0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -0.8062 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 0.0809 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9713 1.3681 2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 1.3359 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 2.2304 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 56 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 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 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > 19822641 > 1 > 2 63 30 45 70 72 41 74 10 43 42 100 98 61 96 22 95 81 40 57 11 86 65 83 97 21 37 25 54 12 69 32 33 53 80 82 79 78 56 84 71 77 90 14 75 68 60 59 99 66 16 94 76 64 36 46 38 85 9 55 19 29 91 1 35 73 51 34 67 92 17 6 87 58 47 5 52 49 4 48 18 7 31 3 93 8 39 24 13 89 15 28 26 88 50 27 44 23 62 20 > 31 1 -0.2 11 0.37 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.81 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 56 0.37 6 0.27 7 0.27 8 0.27 > 10.4 > 9 1 2 acceptor 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 5 3 6 7 9 10 rings 6 1 4 13 14 15 16 rings 6 13 15 17 19 20 22 rings 6 14 16 18 21 23 24 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 012E783100000002 > 103.5764 > 45.701 > 10006869 2 18266448807335638426 10675989 125 17107329196859165853 10864689 126 18266462009848633958 1100329 8 18410856611179416619 11112241 14 17845640568846805896 11646440 116 18338809939406891946 12035758 1 18335425689850805387 12293681 160 17899702258958245155 12422481 6 18191015914627301960 12788726 201 18191876617325119266 13140716 1 18191590958749536515 13402501 40 18409166606394988678 140371 6 18339939137975367592 14725015 67 18339071576610157464 14787075 74 18262244322078591047 14840074 17 17704348871034199220 150020 26 18051978309803163536 15230672 131 17975985572941532092 15351339 4 18045496418364297177 15840311 113 17131288856750422265 15927050 60 17981611773227639860 16110190 28 18118953931497054240 161222 619 18270122434903289724 20429552 37 18413108389682185664 23558518 356 17400647017206370958 23559900 14 18411135849190504633 24771293 8 18202279217073519504 3298306 158 18124046872886761516 3680242 22 18261112924797991882 392239 28 18193564354720093618 4093350 32 17417821599712598831 469060 322 17896897447329139780 5171179 24 18194415608680426667 5265222 85 17254295925613954324 532947 4 18339927116383037677 57307002 19 18341033208306997472 6004065 56 18342167903953096279 > 600.42 12.57 5.22 1.56 2.95 3.96 -0.09 0.2 2.73 3.88 1 0.72 -0.26 3 > 1256.905 > 340.6 > 2 5 10 $$$$