60528364 -OEChem-03292403273D 43 45 0 0 0 0 0 0 0999 V2000 -3.8559 0.2877 1.4646 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -2.3683 1.5120 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 0.7224 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.6040 2.4279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 1.2087 1.8551 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 2.1667 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 -0.0416 -0.8515 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7849 1.5922 -1.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 -0.6285 0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 0.1315 0.4066 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 0.4661 -0.8380 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1750 0.1352 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 -1.5128 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -0.8376 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -2.5085 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8894 -1.7953 -2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 1.2200 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 2.4463 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5337 1.6409 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 2.7196 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 1.3578 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -0.4230 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 0.2873 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -1.6768 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -0.2560 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -2.2202 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -1.5098 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5093 0.7886 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 0.7539 -0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 -2.0700 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 -0.9169 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6236 -1.4167 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -0.2810 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 -3.1347 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 -3.1764 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 -1.2370 -3.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4279 -2.5314 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 3.0683 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 3.5960 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 -0.4545 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 1.2623 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 -3.1964 1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 -1.9645 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 24 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 6 21 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 40 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > 60528364 > 0.8 > 1 99 134 30 70 22 68 105 77 151 111 44 150 34 19 178 115 133 175 95 135 122 62 174 33 154 157 124 41 43 170 55 112 165 42 120 119 173 86 50 78 132 20 156 26 152 140 56 21 9 7 126 71 89 8 88 172 3 107 74 106 14 164 81 96 58 32 53 171 37 35 79 130 160 72 52 149 66 82 98 92 16 118 28 143 125 23 87 159 84 73 31 69 114 145 147 29 5 54 137 141 166 128 61 40 64 38 27 15 162 102 93 104 6 97 158 47 168 179 121 142 169 75 13 17 136 100 25 76 60 139 144 49 127 48 177 65 39 90 116 36 129 24 4 10 153 131 85 45 161 57 91 59 123 12 80 148 2 11 109 46 108 113 155 18 176 101 51 146 167 163 83 138 110 67 103 63 117 94 > 30 1 1.5 10 -0.55 11 0.91 12 0.36 13 0.36 17 0.08 18 -0.15 19 0.05 2 -0.19 20 -0.15 21 0.71 22 0.12 23 -0.15 24 0.19 25 0.13 26 -0.15 27 -0.15 3 -0.28 38 0.15 39 0.15 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.57 7 -0.52 8 -0.52 9 -0.85 > 7.2 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 3 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 9 12 13 14 15 16 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039B96EC00000001 > 50.8808 > 55.925 > 10042902 136 17845644992742443503 10447042 23 18113334189822042826 11135609 187 17970628717551188180 11135926 11 17821731607012781666 11315621 246 18272373083323037030 11545043 162 15841554071794773283 12553582 1 18261109673291347737 12596602 18 17203887474775443864 12633257 1 17275114942124864737 12788726 201 18341890749829698889 13422730 153 18187925127464887188 13782708 43 15985105227870351534 14251764 30 16845577491871274510 14767858 380 18333736849160679236 14787075 74 18409456899282774368 14840074 17 18411422791439075783 14950920 106 13470404534800400079 15183329 4 18335686219121216125 15188451 53 17203033145824845639 15250474 111 18339071601800290498 15352257 5 17131844131671392198 15537594 2 18410019827212531691 15799311 1 17845949437225358542 15880784 105 17775003522151529713 17857418 61 18413102857705941692 20775530 9 18055055813111779743 21033648 29 13262684789954922428 21315759 148 16200432472836866314 2303208 19 15195573403044186668 23516275 137 17840903735163374154 23522609 53 18127721320752052824 23559900 14 17967818292151425305 24771293 8 18340486764303856120 3004659 81 18339347661202386695 314194 84 18409170995819897536 328310 1195 15719679856860681166 339767 52 18343007909399278159 3459 110 12966833702515367709 3882209 13 16232479748978292330 4098825 35 17676203594298620629 4325135 7 18408325467383870228 46194498 28 16154286038501349597 463206 1 18410006676365757579 504579 68 18260834761404603542 6431902 208 18261117386794408075 6691757 9 17274833433326440275 > 502.06 16.07 2.78 1.77 12.74 0.06 0.24 -5.72 -5.52 -1.49 -0.47 -2.05 -0.6 -3.63 > 1061.07 > 283 > 2 5 10 $$$$