3233952 -OEChem-04252406383D 50 53 0 0 0 0 0 0 0999 V2000 -2.7146 -2.7516 2.5844 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 -1.4470 1.9597 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 -0.6913 2.0316 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 -1.5634 0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 0.0131 -0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 1.5906 -0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 0.1448 -0.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7466 0.9865 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 0.5516 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5203 -1.0199 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 1.0803 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -0.5815 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5676 -2.1157 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 0.5260 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 1.4044 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 2.4932 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 2.2283 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 0.0124 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 -1.3143 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 3.7955 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6105 -2.1893 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 3.2973 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 4.8450 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 -1.7380 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 4.5953 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 -3.4699 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -1.7794 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 -3.0187 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -3.8847 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 1.2805 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 1.0598 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -0.5836 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -1.5228 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8194 1.5806 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 1.8466 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 -1.0570 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -0.1906 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4740 -2.8544 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 -2.6445 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 -0.2242 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 0.0636 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6815 2.5112 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 4.0340 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 3.1283 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 5.8520 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -1.0768 -2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 5.4087 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3219 -4.1618 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2091 -3.3417 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 -4.8817 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 15 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 18 2 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 3233952 > 0.8 > 1 42 53 25 12 55 40 28 16 49 26 6 50 52 35 57 23 37 61 11 9 27 54 8 36 31 51 10 18 21 20 47 4 15 34 41 44 24 62 22 14 17 59 7 45 13 60 30 19 43 2 58 48 5 3 29 56 46 38 39 32 33 > 36 1 -0.34 10 0.27 11 0.27 12 0.28 13 0.28 14 0.37 15 0.41 17 0.31 18 0.62 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 1.16 28 -0.15 29 -0.15 3 -0.34 4 -0.56 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.87 7 -0.62 8 -0.62 9 0.27 > 7.2 > 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 15 cation 3 7 8 18 cation 6 16 17 20 22 23 25 rings 6 19 21 24 26 28 29 rings 6 4 5 9 10 12 13 rings 6 7 8 15 16 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 003158A000000001 > 82.5389 > 45.839 > 10411042 1 18196930187314367415 10483366 6 18271224072856363023 11227688 84 17760377986494391142 11763715 3 18194412301623927924 11991303 11 18189611653210137629 1200032 147 8174414820085347823 12107183 9 18055085504531822627 12788726 201 18336535037095944929 14114206 34 17967801773690763376 14659021 117 18337940286208258498 14844126 61 18412260623124663160 14866123 147 18412543193898335039 15042514 8 18412263939224979509 15250474 111 18263350414229396698 15361156 5 18337402608121864668 16628084 112 18045205051951049959 1813 80 17912102829673052629 18927931 339 18411707590815439166 20101258 96 18340771549724054900 21033648 29 17057281849992227723 21133410 171 17473200757683366126 21133410 58 17765976682371223215 21133665 82 17836365939807498846 21703447 108 18198324351501211592 23559900 14 18339629127547776296 23598288 3 18337125521874224204 23728640 28 18339641127353390417 249057 25 11671480298496276490 255183 313 18200889370336818153 3383291 50 18341326687453224511 3610482 184 18042144093647709684 4073 2 18335704885281160266 44062 13 18342737374051962262 4408954 64 17029711694673154315 4409770 3 18410571752433706525 463206 1 18046906254021926834 484985 159 18411130355532084391 508706 21 18130227060770254526 5104073 3 18334572409726958712 5309563 4 18195245748470262966 5364581 5 18270662261165026072 58260988 114 16879092808955680008 58260988 647 17831014994646751059 613672 6 17978485835742163754 6431902 208 18334294318841825650 70251023 43 17906442578637229807 7970288 3 18124027103411351966 9981440 41 17980485564062669721 > 549.19 12.21 6.23 1.59 35.65 4.78 0.52 -7.95 -0.35 -9.77 -0.3 -2.05 -2 -1.13 > 1197.443 > 298.8 > 2 5 10 $$$$