37290874 -OEChem-03282413283D 50 52 0 0 0 0 0 0 0999 V2000 4.6394 -0.5944 -1.0456 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 -1.5790 -1.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0883 -0.1985 -2.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 0.2933 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5172 -2.3695 1.8219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5643 0.9930 -1.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 -2.0174 -0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 1.6681 0.3182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -0.9635 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -1.6345 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -1.3403 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -0.8810 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.5520 1.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -1.1752 2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 0.6574 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -2.1524 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -0.6765 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 -2.7002 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -2.3430 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 1.1225 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.5662 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 -1.1016 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 2.1739 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 1.1411 0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -0.1928 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 2.1646 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5421 2.6810 1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 2.6625 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 3.1788 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 3.1695 0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -1.4118 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4784 -0.5955 1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 -1.7625 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -1.1109 3.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -2.0488 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 -1.9882 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -2.5193 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -2.8585 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -3.5310 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 -3.0397 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0449 2.6105 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3169 -2.1319 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 1.7045 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3373 1.8492 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9706 -0.5226 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 1.7869 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 2.6929 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 2.6536 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 3.5723 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 3.5549 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 21 24 1 0 0 0 0 21 41 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 27 1 0 0 0 0 24 25 2 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 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 37290874 > 1.2 > 3 91 151 48 150 18 147 54 86 143 101 137 15 152 138 84 95 127 68 77 16 38 148 53 17 49 140 155 135 146 73 90 109 9 153 81 133 128 52 33 118 8 12 6 88 98 56 136 112 14 13 51 111 40 144 119 74 134 123 82 59 70 125 114 28 7 66 142 50 107 4 87 145 45 96 42 115 23 121 64 39 76 27 43 130 60 47 79 44 113 100 154 32 26 57 37 1 65 104 117 2 24 97 132 116 10 21 105 83 89 71 31 126 102 19 30 156 11 99 29 63 124 25 72 69 62 67 35 139 22 46 129 34 106 93 149 41 85 55 78 58 5 94 103 120 92 36 80 108 141 20 75 131 110 122 61 > 45 1 1.2 10 0.12 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 0.11 17 0.08 18 0.34 19 0.57 2 -0.36 20 0.54 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.37 4 -0.65 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.55 8 -0.55 9 -0.01 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 15 17 21 22 24 25 rings 6 23 26 27 28 29 30 rings 6 9 10 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0239037A00000003 > 91.2112 > 50.767 > 1100329 8 18411134736392840515 11513181 2 17985543600886263206 12156800 1 17188477745870496232 12166972 35 17894910669036267534 12422481 6 17976781524210787728 12553582 1 18339347566233311421 12633257 1 18338503197464743307 12788726 201 18267869371805217272 13140716 1 18336253648398713131 13402501 40 18410293627019218492 14114211 68 17677635089133608086 14787075 74 18187366489479379643 14840074 17 17749401325595896887 14955137 171 18131350782632616669 15001296 14 18336541720213218321 15238133 3 18187918452732462794 15968369 153 18197776803231376899 1601671 61 18340483383140570987 16090146 7 17632589262349915867 17492 54 18041853826372011016 18336668 15 17532630375108003402 19319366 153 17603862287026454538 20642791 35 18411695495870976633 20691752 17 17459732891156026015 20764821 26 17822849917559093795 20775438 99 17767657801094830903 20905425 154 18050562151368240622 21033648 29 16414336876505031081 23559900 14 18272083933461580085 338550 245 18261672700438648613 350125 39 18336543833822515413 3680242 22 18335134246270714586 4093350 32 17489309723984073904 57527358 35 15041949826888621203 57527585 103 16954216039687555707 5895379 119 17560816402630358409 6823239 73 18272646857386286864 > 581.93 11.2 3.8 1.73 5.01 1.87 -0.33 -2.73 3.28 -1.44 -0.89 -1.72 -0.24 0.47 > 1239.866 > 323 > 2 5 10 $$$$