71768271 -OEChem-04262418453D 47 50 0 0 0 0 0 0 0999 V2000 1.7580 -2.5444 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -0.6813 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -0.6486 0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 -3.0145 0.3745 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 1.0292 -1.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 2.9999 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2688 1.5862 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 -0.4494 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 -1.1880 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 0.8726 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -1.7582 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -2.9383 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 3.9278 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 3.1315 1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3689 0.9777 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 -1.0579 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 -1.8199 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -0.3443 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 -4.1796 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 -0.6454 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -4.1344 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4066 0.7472 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 1.6545 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8142 2.9336 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 2.2825 -1.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 3.2616 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 3.3807 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2248 1.3453 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -3.1574 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 1.5191 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 3.8622 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 4.9700 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 3.6750 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 2.4927 2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 4.1654 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 2.8474 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 -2.0817 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -0.8168 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -5.0978 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 0.2211 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 -1.0358 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -1.2973 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -5.0496 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 1.3885 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 3.6735 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8919 2.4877 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 4.2524 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 3 40 1 0 0 0 0 4 17 2 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 71768271 > 0.8 > 1 126 49 16 17 71 57 138 27 140 10 150 82 149 160 168 136 105 44 76 164 61 117 142 155 131 30 110 135 145 88 15 42 34 156 166 96 75 127 94 62 32 115 89 67 54 121 92 154 46 107 68 147 18 58 130 50 100 143 120 128 48 66 161 60 97 39 78 157 129 55 77 141 108 114 148 79 98 74 56 69 119 158 80 139 85 132 25 153 19 59 12 104 167 72 13 116 111 41 133 81 90 73 47 124 112 101 95 91 33 123 29 102 169 93 134 137 103 122 170 2 151 22 20 43 38 146 23 65 14 163 5 31 118 40 7 144 106 125 9 3 109 11 87 83 53 6 84 64 165 8 162 45 21 28 4 70 26 63 152 113 51 37 36 86 52 35 99 159 24 > 36 1 0.03 10 -0.15 11 0.23 12 -0.15 15 -0.15 16 -0.15 17 0.41 18 -0.15 19 -0.15 2 -0.57 20 0.51 21 0.16 22 0.17 23 -0.15 24 -0.15 25 0.16 26 -0.15 28 0.15 29 0.27 3 -0.87 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 0.14 7 -0.14 8 0.05 9 0.13 > 5 > 10 1 1 donor 1 3 donor 1 5 acceptor 3 1 2 9 cation 3 3 4 17 cation 3 6 13 14 hydrophobe 5 1 2 9 11 12 rings 6 4 11 12 17 19 21 rings 6 5 22 23 24 25 26 rings 6 7 8 10 15 16 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 044718CF00000001 > 65.5159 > 50.86 > 10937287 8 18410007737053919979 11963148 33 8181769479913897913 12107183 9 18262220184963521154 12422481 6 17095525045922576871 12769317 202 18341327786601011457 12925494 130 18336830771976871881 133061 13 17267198638346020944 13590594 115 17041487116219883171 13878862 14 17898832579388207341 13944108 23 17905050248518102212 13965767 371 17967803925696336118 14223995 32 18411692176215146192 14251764 38 18268432515195580124 14251764 75 18269280067415810969 14790565 3 18409453552944068573 14848178 96 18412542089680614777 1768 210 18269818943861494405 17868525 174 18409727344994153826 20715895 44 18411975850040753184 21033648 144 17986118624108303722 21033648 29 18408884065971347056 21065198 57 18267309918683220254 21279426 13 18341906156025238686 21388113 180 18409167718581067557 22122407 14 17763476015589190201 22864921 10 17615689978705101588 23559900 14 18201166533461794758 23845131 108 18188213100859452739 24893989 43 11462426810274053169 2838139 119 18412821382761048743 3552219 110 17773048647546750171 376196 1 18412262843771253750 4144715 1 18191874638057469530 437795 96 17696739326836126992 4487111 67 17328869205971114076 5104073 3 17968663713940959171 5283173 99 18340490087906189114 550186 83 17530954787849332132 59124914 9 18337395933194196794 613672 6 9583233869332753409 6371009 1 18268420240158066312 6371380 46 18411138014017643046 7970288 3 10125081514605430685 9981440 41 18335137614005395611 9982175 69 17767368612589061873 > 510.16 13.96 5.94 1.09 5.39 1.48 0.12 -16.81 -2.44 1.48 1.36 -0.11 -0.79 1.93 > 1120.635 > 271.8 > 2 5 10 $$$$