70336334 -OEChem-04232421053D 55 60 0 1 0 0 0 0 0999 V2000 -6.6235 2.5045 0.6288 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 -2.0880 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 2.2548 -0.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 0.8804 -0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -1.4113 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 1.1922 0.2471 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -1.3176 0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -3.6440 1.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 -0.7503 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5357 -0.7298 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -0.3986 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 0.8846 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3006 -1.9959 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -1.1245 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 0.1938 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 -2.6780 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 2.0003 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 0.4541 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -0.5630 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 -2.1337 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -1.8625 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -0.2642 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 2.9011 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1281 -1.3160 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2204 -0.1277 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -0.1525 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 -2.4546 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 3.7646 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 3.3299 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9107 -1.2664 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 -2.4298 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9460 1.0749 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9100 1.2706 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3900 2.6121 -1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7747 3.3905 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 -0.1010 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 0.1377 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7877 -0.7319 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9718 -2.3275 -2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3204 -3.6545 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1475 1.4764 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -3.1561 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -2.6901 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 2.9351 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -2.1876 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 0.7514 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 4.5992 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9948 -1.2654 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2953 3.6594 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7602 -3.3098 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2594 0.4950 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 -4.4551 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -3.7176 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1478 2.9873 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9461 4.4370 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 35 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 22 2 0 0 0 0 5 11 2 0 0 0 0 5 14 1 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 45 1 0 0 0 0 8 27 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 50 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 M END > 70336334 > 1 > 1 54 58 45 61 31 3 49 30 8 40 53 19 27 13 41 56 46 51 34 59 26 7 55 16 15 36 2 44 57 39 25 42 35 52 32 11 37 22 24 20 5 50 18 60 17 28 21 47 38 12 23 29 14 43 10 4 48 6 9 33 > 52 1 -0.08 10 0.14 11 0.17 12 0.36 13 -0.29 14 0.31 15 0.31 16 -0.07 17 0.09 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 0.12 25 0.05 26 -0.15 27 0.1 28 -0.15 29 -0.01 3 -0.28 30 -0.15 31 -0.15 32 -0.01 33 -0.15 34 -0.15 35 -0.11 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.4 53 0.4 54 0.15 55 0.15 6 -0.62 7 -0.55 8 -0.9 9 0.42 > 6.6 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 5 1 32 33 34 35 rings 5 2 9 10 13 16 rings 5 3 17 23 28 29 rings 6 14 15 18 19 20 21 rings 6 24 25 26 27 30 31 rings 6 5 6 11 12 14 15 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04313F4E00000001 > 115.3225 > 71.103 > 10050765 1 18270116967394844470 10554248 39 17632861914645571452 10677351 14 18341054098706249799 10835480 77 18410851084211063169 11007060 377 18334017212015232051 11408170 132 18335146384407897644 12013929 2 18262520273796177438 125118 31 18409165523726094240 12758862 11 18409447012594808201 13383665 225 17968391121257628548 13811026 1 18408601479146563769 14400156 413 18201432623581406400 14512766 119 18334572439612563397 14856354 85 15285650898098869707 15064981 113 16773520988549552413 15131766 46 17913758686080611348 15145343 4 18411409588256538005 15347591 1 18339921618809457774 15400415 2 18408887343564410099 15461852 350 18131064936397336895 1577012 14 17846215626065335558 15781502 237 18410860949303068848 16758388 162 18189608354611814107 16994733 274 18187922923825365513 21130935 74 18333449863229848611 21792934 111 18342728599455083720 21814621 53 18335143128252721915 23191077 185 18340757243520905523 24771293 8 17750513056448367268 249057 25 17203337680264827562 4073 2 18260551156040010091 4144715 1 18116440417323231251 4169191 19 18343867723619328865 44317340 157 18342736347507565868 444735 82 18335423512424283604 4625314 4 18411983537847505647 6698420 124 18409451346195762793 9831232 110 18201165364903961710 > 686.6 28.51 4.37 1.04 18.26 2.22 0.06 12.27 3.77 -1.41 -0.92 -0.1 0.18 4.42 > 1540.009 > 365.4 > 2 5 10 $$$$