68501953 -OEChem-03282410583D 73 77 0 1 0 0 0 0 0999 V2000 3.2490 5.1849 -0.5857 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 1.1492 0.6232 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -0.5871 0.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7565 -1.3328 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 1.4162 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7103 -2.3541 -0.5662 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 0.4671 1.2395 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3480 -2.3739 -1.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 -2.0446 -0.6589 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -0.1833 -1.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 2.0282 -0.8561 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -2.7515 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 -0.9624 0.9115 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9250 -1.6200 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -3.1877 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -1.6902 2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -0.5833 3.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -1.9880 -2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -3.5182 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 0.6104 2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -1.2759 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -3.1493 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6359 1.3007 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 -1.4917 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4005 -1.1975 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 0.6366 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2158 0.1941 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -1.6783 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 1.0705 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 -0.8133 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 0.5626 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 2.7761 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 2.3108 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 3.9862 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8756 -2.7540 1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 3.0558 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 4.7313 -1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3133 1.7905 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 4.2661 -0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -3.6100 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9410 -1.1823 0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -1.4023 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -0.6876 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -2.4097 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -4.0659 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 -2.3963 2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2769 -2.2464 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -0.3872 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 -0.8386 4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -2.8365 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -1.1600 -3.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -3.7930 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -4.3916 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 1.5538 2.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 0.5397 2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -4.1802 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 -2.7029 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -3.1974 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 1.1898 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6725 1.0575 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 2.3580 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -2.7595 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0822 2.1494 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 2.5561 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 4.3601 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8569 -2.9903 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 -3.2166 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8613 -3.1700 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5324 2.6803 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 5.6725 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1482 2.4667 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3772 2.3139 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4114 0.9100 3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 33 1 0 0 0 0 3 21 2 0 0 0 0 4 30 1 0 0 0 0 4 35 1 0 0 0 0 5 31 1 0 0 0 0 5 38 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 24 1 0 0 0 0 10 26 2 0 0 0 0 11 26 1 0 0 0 0 11 32 1 0 0 0 0 11 64 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 39 2 0 0 0 0 36 69 1 0 0 0 0 37 39 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 68501953 > 1.2 > 17 59 115 91 116 132 81 43 23 38 57 22 112 111 130 71 70 4 42 15 34 8 50 95 87 48 124 133 103 31 33 72 128 61 97 82 35 37 123 11 73 126 30 114 122 100 21 46 9 83 106 98 93 77 67 56 36 32 10 27 108 24 63 5 121 53 117 74 64 40 105 94 86 85 110 99 3 41 60 28 104 25 113 62 18 65 12 55 54 107 131 52 134 75 20 125 78 13 89 102 79 26 47 119 39 101 16 19 120 127 88 49 118 45 109 69 44 51 96 68 58 92 2 66 90 84 1 129 6 76 29 80 7 14 > 40 1 -0.18 10 -0.62 11 -0.6 12 0.3 13 0.33 18 0.37 19 0.37 2 -0.19 20 0.27 21 0.57 22 0.3 23 0.27 24 0.72 25 0.31 26 0.41 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.08 32 0.1 33 0.19 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.28 39 0.18 4 -0.36 5 -0.36 6 -0.66 62 0.15 63 0.15 64 0.4 65 0.15 69 0.15 7 -0.81 70 0.15 8 -0.84 9 -0.62 > 10.2 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 4 8 9 10 24 cation 5 7 13 16 17 20 rings 6 25 27 28 29 30 31 rings 6 32 33 34 36 37 39 rings 6 8 12 14 15 18 19 rings 6 9 10 24 25 26 27 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 041541C100000011 > 151.3501 > 55.859 > 10305334 12 17835525195432413356 12107183 9 18408891724673970273 12156800 1 14113634084172223678 12422481 6 18343299232413920288 13383668 1 18047189946014080543 13383668 262 16085617255048612115 13561361 72 18267013960954974408 13782708 43 17022897965191514811 14020679 6 18114465672611864602 14395042 24 18055052518808839647 14840074 17 18412258471989970356 14950920 106 17606374607109146178 15297060 5 17988077937435401056 15419008 47 17629218013490685726 15840311 113 17201930232899729409 15927050 60 17909845558176741919 16110190 28 18340195393067724688 19309040 13 15266198402572540568 1979834 28 18131635582109238774 20642791 268 18201168650732465565 24771293 8 18201436948570144525 3493558 16 17558565599285892465 392239 28 18261383417222066930 469060 322 18194138321043037762 50009960 94 17897153848656340659 57307002 29 10951183710609711322 > 749.7 15.41 6.12 2.3 12.43 6.97 -1.09 -5.67 -14.56 -4.25 3.15 -1.93 -0.64 -0.36 > 1609.929 > 418.2 > 2 5 10 $$$$