70680548 -OEChem-04192423143D 49 51 0 0 0 0 0 0 0999 V2000 -3.5099 -1.4176 1.3524 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -0.1491 -2.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -1.4247 1.6164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -0.8047 -1.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 -1.0622 -0.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 -1.0430 -0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 0.1762 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 1.1810 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8373 -1.1736 0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9951 2.5231 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5181 -0.9626 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 -1.2284 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -1.1074 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1545 -0.9244 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0439 0.7138 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -0.1450 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 0.2343 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -1.4186 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -1.3520 1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 3.5357 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 -1.3397 -2.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -1.1989 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4415 2.0329 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 1.0831 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 2.8736 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 2.3983 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 0.5706 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3581 0.0388 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 0.7801 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 1.3441 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 -1.8812 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -1.5870 -0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3779 2.9217 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0071 2.3849 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -0.7212 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -0.8760 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -1.6279 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 -1.5078 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 3.1811 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 3.7226 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 4.4871 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 -0.8596 -1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.5946 -3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -1.5461 -3.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6233 -2.2781 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 2.4174 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 0.7347 3.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 3.8962 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0996 3.0512 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 20 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 2 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 70680548 > 0.8 > 12 106 79 38 73 58 74 82 125 99 63 21 132 129 41 121 53 75 100 31 2 94 118 24 80 39 66 45 49 64 92 88 27 90 70 124 77 71 60 98 87 123 59 3 112 51 15 65 131 114 46 10 113 13 30 6 96 76 122 9 108 78 105 5 104 109 111 115 22 42 81 110 61 8 91 95 128 85 62 47 56 119 14 18 50 19 69 130 4 107 43 120 17 84 86 126 93 36 67 101 57 20 40 102 32 25 72 52 83 16 89 44 127 23 11 116 33 55 28 35 1 97 29 117 7 103 26 37 48 54 34 68 > 31 1 -0.2 11 0.12 12 0.1 13 0.12 14 -0.15 15 0.09 16 0.54 17 0.1 18 -0.15 19 -0.15 2 -0.57 21 0.3 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 35 0.15 36 0.37 37 0.15 38 0.15 4 -0.48 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 6 -0.55 9 0.3 > 7.4 > 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 5 donor 1 6 donor 6 11 12 13 14 18 19 rings 6 15 17 23 24 25 26 rings 7 1 4 11 12 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04367FE40000000C > 83.6694 > 40.661 > 10 15 15791736308653663462 10319926 262 14418406642928985762 105312 117 17274822407301372471 10554248 39 17488749965597470766 10638233 991 18343299305987617788 12422481 6 16225768519275741734 12895837 130 18201722808693302873 13690498 29 16485831700529947294 13782708 43 10303818662124900464 14211702 104 10881398721413220336 15064981 194 17489868242074844625 15183329 4 17203609298518466224 17780758 139 12685096964712012775 17870717 6 14836404735354103483 17913733 40 17168141192052291042 18927931 339 13840276836216908987 19377110 9 13695878043134889590 19958102 18 14979960238105273052 20058555 10 18336833078136900528 20567600 247 9511465503204749364 20691028 202 18335422326860367992 21033648 29 16950275183226753109 21599406 157 15913334623922194812 21756936 100 18337953385916559491 22122407 14 18339648936121263432 23379529 103 12101548803585544797 23569914 152 12316676869021676536 2748736 6 18336822083231262152 2838139 119 18411698773321433104 328310 630 18410014368710167980 3504750 166 8213327116918762262 4169191 19 18115026433012952364 4258327 124 18272087176441502613 5104073 3 15719663248237919312 5364581 5 15936698163258125092 57724786 102 18335138679420944042 6034566 193 18273217503694808006 > 512.24 17.95 2.98 2.15 36.09 3.16 -0.94 16.26 0.11 2.08 0.22 -3.23 -0.49 -2.59 > 1071.909 > 289.4 > 2 5 10 $$$$