49792722 -OEChem-04252403393D 52 55 0 1 0 0 0 0 0999 V2000 -0.3409 -3.1722 -0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 -2.9422 0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0092 4.4060 -0.7993 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 3.2101 -1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2761 -0.7116 -0.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4914 -3.8896 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 2.6165 -2.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 -1.8701 -0.9690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6181 -0.7759 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 -1.5616 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -2.9009 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -1.6871 -2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -1.9225 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 -1.1629 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3431 0.2268 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -2.1443 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -3.4747 0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -0.3810 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 1.0273 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 0.7674 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 2.3684 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 2.1085 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 0.8927 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -1.3295 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9098 2.9090 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 1.2180 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -1.0042 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 0.2695 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 3.2036 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9209 2.5458 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 3.1609 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 0.0574 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.3881 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -2.4448 -2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -0.7016 -2.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -1.8192 -2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9922 -1.8965 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 0.0455 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 -4.2640 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 0.5572 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 0.1575 2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 2.5293 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 1.6301 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -2.3349 0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 3.9507 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -1.7432 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1701 0.4914 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8305 4.2498 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7507 2.8316 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9463 2.8855 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 3.1810 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 1.6516 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 29 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 30 31 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 49792722 > 1 > 3 80 100 32 114 52 129 142 167 123 84 82 182 99 76 69 170 136 139 155 128 176 141 158 51 83 44 94 127 169 71 124 96 165 150 106 88 4 175 162 28 110 153 90 41 54 63 138 42 143 159 122 49 59 145 104 184 183 166 168 132 172 178 7 154 113 137 171 77 19 135 65 95 133 107 67 119 64 16 126 92 87 91 57 180 131 148 1 120 116 33 93 102 8 164 55 177 130 53 31 181 97 40 56 20 174 152 35 58 156 81 89 163 18 79 125 121 115 48 72 173 85 117 147 37 34 25 118 23 179 47 22 146 103 74 39 70 60 157 144 101 61 112 73 111 149 6 108 30 62 109 161 46 36 13 29 78 2 17 50 68 160 21 66 86 43 140 11 105 98 134 45 14 10 5 26 15 38 27 75 24 151 12 9 > 41 1 -0.36 10 -0.14 11 0.39 13 0.57 16 -0.15 17 0.16 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.54 3 -0.57 30 0.42 31 0.06 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 51 0.37 52 0.37 6 -0.62 7 -0.8 8 0.34 9 0.14 > 6.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 8 9 10 11 rings 6 15 19 20 21 22 25 rings 6 18 23 24 26 27 28 rings 6 6 10 11 14 16 17 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02F7C6D200000003 > 109.3988 > 45.786 > 10675989 125 17690844454500304713 10838868 217 17751348491685174396 10904742 38 17896869972597674101 10930396 42 18041847332850673179 11621639 148 18262248789942110577 12107183 9 18263917736290902746 12422481 6 17822294561419510356 12596602 18 18041557078449820642 13103583 49 14346659110953591813 13383661 66 12965688011352253133 13726171 33 18130521811327275664 13965767 371 17825961320923523991 14784336 7 16824750877314408342 14790565 3 18265618861299073172 14848178 96 18200315390184154755 15064981 113 17561080320181514734 15274700 34 17896343423293367593 15336146 87 18127677443549811744 15419008 145 18264756823025241184 15513586 35 17984703591024340168 16067689 391 16340922468308044916 16708801 149 17987519195853955488 16992779 147 17261612681696650241 18393751 57 18337405855196489507 19309040 13 16843906169672780321 19315092 285 14710349133602803729 20511986 3 18411128161378614232 20691028 202 18128830646253188217 20715895 44 18194398892482795528 21033648 29 17897740755804469207 21049683 271 18125998511323454503 21302155 148 18411706521395131036 21795232 40 18408877456107155109 23559900 14 17985281681143999614 23569914 2 17342053240195089088 24771293 8 17915480457455920043 2748736 6 18341885247834739488 2838139 119 18337947887793846629 3117164 225 18264205816705930746 376196 1 18267588996783570543 4144715 1 18336837467714705450 437795 96 18260543381654027324 48014 12 18265909132074167084 5104073 3 18188196694289688306 5372103 7 17970329440072173021 550186 72 18268149940691527649 57527585 21 16916793920864490923 6371380 46 18120379744285319006 6608658 132 17915174839502161278 6677587 24 16452301806790959215 70251023 43 9942650012886049055 9981440 41 18338802213294269347 > 599.55 16.11 5.52 1.61 23.54 1.5 -0.23 16.99 1.86 -5.36 -0.88 -1.58 0.82 0.86 > 1327.956 > 319.8 > 2 5 10 $$$$