24881333 -OEChem-04252411223D 62 64 0 1 0 0 0 0 0999 V2000 0.9522 -0.6208 1.0213 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 -3.4851 1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 2.8508 -1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3085 -2.5383 -1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4791 -3.2857 1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 -0.5237 0.2665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 2.9526 0.7866 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4945 -0.8567 -0.2124 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8042 0.0295 -1.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 -1.9471 0.8191 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 1.9570 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 1.6178 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 3.4480 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8382 0.1333 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4394 3.8222 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 -0.2297 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 -1.3148 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -2.6090 0.7976 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2776 3.1436 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 0.5819 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 1.1876 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 -2.3776 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 2.3583 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5645 -1.6945 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 1.2940 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 1.6665 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.8794 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 2.2518 1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7691 0.9174 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -1.7219 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 -2.8200 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -1.5088 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.6068 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 -1.9512 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 1.3538 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0574 1.6859 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5762 1.8708 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 2.2248 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 3.7161 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 4.0403 0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 -0.4781 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -0.1259 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 3.5867 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 4.9039 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3281 -0.0121 -1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 0.3842 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4926 -1.5781 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 -0.7130 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 -3.1281 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 3.2743 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7373 0.9214 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 1.6134 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 1.9212 -1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 2.6243 2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 1.7376 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -1.3885 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -3.3309 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 -4.2300 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -2.9503 -2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4765 -1.2579 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -1.7918 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6960 -3.5591 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 58 1 0 0 0 0 3 19 2 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 62 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 29 1 0 0 0 0 10 24 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 24 1 0 0 0 0 16 45 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 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 30 2 0 0 0 0 22 31 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 61 1 0 0 0 0 M END > 24881333 > 1.6 > 1 53 71 62 47 103 14 3 49 93 119 84 94 102 42 80 83 50 99 10 125 64 36 106 96 9 54 81 67 20 116 17 51 113 90 61 72 105 21 70 118 66 5 111 38 48 123 34 109 79 58 46 77 12 60 88 26 2 98 76 101 122 115 40 112 108 32 117 120 100 104 95 75 121 97 35 4 7 110 87 37 92 43 33 59 24 114 91 23 8 124 65 22 6 30 68 44 107 52 15 85 19 13 41 31 56 73 11 29 27 55 74 57 28 69 63 78 39 45 25 16 82 89 18 86 > 43 1 -0.11 10 -0.39 15 0.06 16 0.06 17 0.26 18 0.42 19 0.57 2 -0.68 20 -0.2 21 0.05 22 -0.14 23 0.12 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 -0.15 4 -0.57 5 -0.44 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.4 59 0.15 6 0.31 60 0.37 61 0.15 62 0.4 7 -0.55 8 -0.42 9 -0.23 > 14 > 12 1 1 hydrophobe 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 6 8 9 20 29 rings 6 21 23 25 26 27 28 rings 6 22 30 31 32 33 34 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 017BA8B500000001 > 70.0245 > 60.896 > 10254770 206 18341601587267963402 11756154 67 18410299073871485524 12402354 99 17677042439955686386 12422481 6 18197504123778112269 12655364 131 17915760694906217947 13165053 137 18124318199156783018 15183329 4 18341899567951490750 15230672 131 18115298973613252424 16728300 4 18126292071768463183 20721686 56 18411418448736496671 21057603 238 17749110019888224131 21279426 13 18263641925716399049 23559900 14 18196086866608178897 32027 91 18341328989382408112 3383291 50 18273493464213046438 338550 245 18045219598668190957 373842 8 18343308054862295998 4144715 1 18044664328142558578 5265222 85 17617106144895878629 6437827 68 18338516468671413093 9896288 288 17773039644187723008 > 657.26 19.49 5.05 1.44 39.58 0.62 0.01 -14.1 -0.78 4.12 0.55 -1.03 -0.62 0.33 > 1363.92 > 380.8 > 2 5 10 $$$$