69692789 -OEChem-04262406463D 72 76 0 0 0 0 0 0 0999 V2000 3.7886 -1.1554 2.9318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.4138 2.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -2.2841 3.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 0.9326 0.7762 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -3.2740 -1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -1.5117 -2.9129 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 0.7218 -2.2738 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -3.7542 -3.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 1.8466 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 0.7474 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 1.8219 1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0577 1.4306 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 0.9157 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 1.9960 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 3.2538 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -0.0532 0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 1.0748 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 4.3153 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 3.4637 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.9922 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 -0.4813 1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 -0.2113 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 5.5870 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 4.7351 -2.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -2.3673 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -1.8401 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 5.7968 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -0.6308 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -2.7678 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4568 -1.2674 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -0.3315 -0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -2.4437 0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 -1.5079 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -2.7971 -2.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 0.9233 2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 -2.5640 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 -2.5822 4.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -5.1587 -3.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 0.7631 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.2506 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 0.8683 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 2.5996 2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 1.8080 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 1.9751 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 1.8062 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 0.0572 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 1.9497 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 2.9877 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 1.3741 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 1.8937 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 4.1798 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 2.6899 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 6.4136 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 4.8972 -3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 6.7860 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 -3.8280 1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8349 0.4813 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -3.2760 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 -1.6017 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 1.3089 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 0.8243 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 1.1604 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6014 0.1919 3.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 1.8368 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1657 -3.4799 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -2.9097 5.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.6924 4.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -3.3898 3.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -3.4056 -4.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 -5.5244 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5355 -5.7011 -4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 -5.4024 -3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 21 1 0 0 0 0 2 35 1 0 0 0 0 3 26 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 25 1 0 0 0 0 5 34 2 0 0 0 0 6 28 2 0 0 0 0 6 34 1 0 0 0 0 7 28 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 8 34 1 0 0 0 0 8 38 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 52 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 22 30 1 0 0 0 0 22 31 2 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 26 29 1 0 0 0 0 27 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 32 58 1 0 0 0 0 33 36 2 0 0 0 0 33 59 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 69692789 > 1 > 1 2 4 5 3 6 7 > 48 1 -0.18 12 0.14 13 0.27 14 0.27 15 -0.14 16 -0.14 17 0.41 18 -0.15 19 -0.15 2 -0.36 21 0.08 22 -0.14 23 -0.15 24 -0.15 25 0.31 26 0.08 27 -0.15 28 0.41 29 -0.15 3 -0.36 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 0.72 35 0.28 36 -0.15 37 0.28 38 0.37 4 -0.81 5 -0.62 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.4 61 0.4 65 0.15 69 0.4 7 -0.9 8 -0.87 9 0.14 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 7 donor 1 8 donor 4 5 6 8 34 cation 6 15 18 19 23 24 27 rings 6 16 20 21 25 26 29 rings 6 22 30 31 32 33 36 rings 6 4 9 10 11 13 14 rings 6 5 6 20 25 28 34 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 29 > 04276D7500000001 > 220.7199 > 55.859 > 10305334 12 17177989324355185162 10462674 125 17484768822819237590 107951 10 17685218274700841960 10928967 22 18272653446457819982 11578080 2 16809256431044879421 12156800 1 16597083310822318833 12160290 23 18191848047245319224 12597179 24 17617098001584819212 12633046 712 17824281494894849171 12788726 201 18116977915105413624 14114206 34 18040987428415683778 14279260 333 17900831444990979802 14415361 192 15089461326864867718 14856354 85 18043274408507047802 15361156 5 18408601453640276824 17974551 9 15481577263807530502 19319366 153 17042922511527734265 20505436 4 16902476376795118803 20771845 38 17628915629827459798 21133410 230 17326935813836414699 21133665 82 17257083772127612290 3027735 51 17842532090350264510 3298306 158 17474098800989567284 5223283 242 17760599967536970647 > 747.25 8.34 7.39 3.95 20.06 5 0.47 -3.19 3.22 -7.77 -6.07 -2.97 -5.14 0.63 > 1629.187 > 405.4 > 2 5 10 $$$$