657378 -OEChem-04192400033D 45 48 0 1 0 0 0 0 0999 V2000 3.2940 0.7721 0.9568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 -2.1218 -1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2215 -1.5341 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 3.1811 0.3899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 0.0529 0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 0.2657 -0.4602 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 1.3504 -0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -2.0403 0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -1.8029 0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -0.3405 0.3965 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3418 -0.7656 -0.8437 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7708 -0.4895 -0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6264 0.7926 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7246 -0.2805 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3251 -0.2725 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6695 0.6297 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8196 1.1574 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0469 1.7346 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 2.0509 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -0.7419 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 0.0807 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.4946 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 1.3004 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -2.4844 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 -1.1336 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -0.1456 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -0.4237 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 0.8292 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 -1.2835 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -0.5762 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1823 -0.9566 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5728 0.0727 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 1.0343 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 1.7505 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7328 1.1797 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0838 2.0557 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 2.6142 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 1.2504 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 2.1104 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 2.1025 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4388 2.1310 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 -2.2223 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1204 -1.3028 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 3.1217 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 -3.5289 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 42 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 38 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 20 2 0 0 0 0 8 24 1 0 0 0 0 9 22 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 41 1 0 0 0 0 24 45 1 0 0 0 0 M END > 657378 > 0.8 > 1 57 73 58 26 71 67 17 40 70 48 56 25 60 54 9 10 64 74 53 21 76 59 20 63 42 4 19 18 29 55 69 31 7 68 41 66 23 6 75 39 33 8 62 27 28 47 44 13 51 24 30 50 5 77 78 46 45 37 61 49 38 43 35 14 3 12 72 65 32 16 11 2 22 52 15 34 36 > 26 1 -0.56 10 0.54 11 0.28 12 0.28 13 0.28 14 0.37 19 0.28 2 -0.68 20 0.11 21 0.23 22 0.41 23 0.04 24 0.47 3 -0.68 38 0.4 4 -0.68 41 0.15 42 0.4 43 0.4 44 0.4 45 0.15 5 0.05 6 -0.87 7 -0.57 8 -0.57 9 -0.62 > 6 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 cation 1 6 donor 3 5 7 23 cation 3 5 8 20 cation 3 8 9 24 cation 5 1 10 11 12 13 rings 5 14 15 16 17 18 rings 5 5 7 20 21 23 rings 6 8 9 20 21 22 24 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 000A07E200000001 > 54.7435 > 81.819 > 10 15 17967535709552680721 10906281 52 18270135589786983796 11089746 13 16989120959179925992 11796584 16 14764338345555229677 12236239 1 18060700568574796069 12403259 415 18113893832286844661 12788726 201 18131354072519797224 13533116 47 17988926626508434746 14790565 3 18409733932936435073 15081414 286 18411708681352308805 15099037 51 18408041806005191687 15183329 4 17704072863518830525 15196674 1 18336827588572142346 15375358 24 18411419552917729142 1601671 61 18113618954595892287 17844677 252 18408888404162758949 17980427 23 17606677191849817964 19141452 34 18413388756610152991 19489759 90 14405185050107018811 20281389 69 18260545615579514625 20645477 56 18259701220181072789 20645477 70 17846221025329876230 21033648 29 18336532881292063265 21279426 13 18338237042583656167 21304253 335 18261395602070386852 21421861 104 17822837716074171994 220451 1 11458431210845734417 22224240 67 18114186333399178363 23081809 10 17989203755036147333 23402539 116 17988920059793368725 23536379 177 16917066629712904983 23559900 14 18411419531943877110 2838139 119 18410288078322431141 2916195 48 18408602595616358777 293599 30 18334576837099437127 29717793 49 17203335490074099356 3004659 81 18335702724474825238 335352 9 18409166593768855326 34797466 226 15554169297378629184 34934 24 18337104661476283030 350125 39 18189049798789464786 3680242 22 18260258629980097496 38695281 34 18130505241554859351 4073 2 18114747152516239794 4340502 62 15864070953203115057 495365 180 17703497892131309098 5104073 3 18188486990474987066 542803 24 18060701693297181893 633830 44 18411692197225525063 7495541 125 14562538405009219989 > 445.53 14.87 2.38 0.96 8.29 0.24 0.04 6.55 -0.02 -2 -0.16 0.51 0 0.6 > 963.539 > 243.2 > 2 5 10 $$$$