32322 -OEChem-03282422073D 40 40 0 1 0 0 0 0 0999 V2000 -0.6667 -0.1105 0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 1.1662 0.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 0.4891 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 2.2444 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6926 0.7632 -0.4098 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 3.2323 0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 1.3229 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1757 0.4447 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0879 1.2230 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -1.0810 0.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2386 -2.2641 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -0.5353 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 0.0457 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -1.5247 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -3.4750 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 0.3909 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -4.5454 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 2.2136 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 2.2552 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -0.6294 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 0.7739 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7453 2.0755 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 0.6701 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1609 -2.6022 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -1.8975 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 0.6412 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 0.3155 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -1.3023 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -0.3403 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 0.3745 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.2880 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -1.9423 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -0.6891 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 -3.1788 0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 -3.9130 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -5.4030 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -4.1593 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -4.8999 -1.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 4.0888 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 3.1595 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > 32322 > 1 > 1 51 102 144 111 11 106 42 26 72 142 57 125 82 60 99 146 135 92 133 43 79 69 77 68 37 54 108 80 121 134 19 36 129 29 93 85 49 25 67 112 132 70 113 145 110 20 127 74 7 141 137 96 95 94 24 61 64 12 138 73 114 8 88 124 109 2 97 75 100 17 143 30 53 122 9 140 117 35 44 71 86 139 59 119 38 58 16 81 33 21 63 126 32 90 130 65 27 28 116 83 56 107 15 41 66 128 136 50 78 118 52 104 5 40 98 47 48 22 103 18 55 120 31 76 89 131 101 3 115 6 45 10 91 39 34 84 13 87 14 46 105 4 62 23 123 > 21 1 -0.43 12 0.28 13 0.28 16 0.78 18 0.78 19 0.1 2 -0.43 20 0.1 21 0.1 22 0.1 23 0.1 26 0.37 3 -0.57 39 0.37 4 -0.57 40 0.37 5 -0.58 6 -0.8 7 0.05 8 -0.2 9 -0.2 > 10.6 > 6 1 14 hydrophobe 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 00007E4200000001 > 32.8787 > 30.447 > 12730499 353 18336558165753387641 13134695 92 17897717678961349754 13836976 161 18340762654804418175 13899415 180 17615958920454922327 13955234 65 18338802200203158179 15842332 3 17630058053031893497 17134986 127 18409453621958639164 17539 30 17622443165946868694 17980427 26 17168128075475421986 20645477 70 18335702685519491267 21054139 6 18129642176255432271 21304303 282 17910084126677896494 21524375 3 18262524800807219192 22096605 113 18408887317477763937 2255824 54 18270121188782979591 23557571 272 17314255339833583531 23558518 356 17901380410202771754 23559900 14 18267579114021117843 23598291 2 17629218021262480521 3057174 1 18341063981178097854 3060560 45 18339646638002452270 43658 37 18338514256589188880 495365 180 18408599253720605665 58051976 378 18341044113012631695 59755656 520 18265607861603193380 6025842 7 18411696548507080031 81228 2 17329727920815245082 81539 233 18334859424114059389 > 336.99 8.52 4.41 1.26 13.79 3.8 0.12 -7.1 -1.59 -5.77 -1.65 -0.16 -0.01 -0.34 > 653.996 > 203 > 2 5 10 $$$$