2137218 -OEChem-04232419483D 57 61 0 0 0 0 0 0 0999 V2000 5.2647 0.7538 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 3.0678 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -0.4256 1.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 2.9649 -0.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 2.7919 -0.8969 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 0.4321 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 1.6244 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 0.9914 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1288 1.9249 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 -1.6389 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 -0.0960 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 1.6484 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.1695 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 2.5062 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 -2.7873 0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9535 1.0490 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 2.2120 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 1.1245 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -2.9993 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -3.6236 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -4.0654 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -0.2575 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 1.9980 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -4.6897 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4721 -4.9106 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2417 -0.7572 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1012 1.4985 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3154 0.1208 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 -4.3025 -2.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -0.0173 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 4.1065 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6923 -0.4135 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -1.9187 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 -1.4950 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -0.7958 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 -0.7227 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 3.4143 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -2.3843 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.4625 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -0.9747 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 3.0751 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -5.3481 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -5.7461 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 -1.8325 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9292 2.1926 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 -3.3545 -2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -4.8579 -3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -4.8748 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 0.5087 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -0.9976 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9721 -0.1641 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 4.6980 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 3.6851 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 4.7619 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8874 -0.5433 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4462 0.2645 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8208 -1.3794 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 29 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 27 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 2137218 > 0.8 > 1 17 13 11 12 22 30 27 10 9 29 19 20 18 21 6 28 2 23 4 14 16 15 25 24 26 3 5 8 7 > 43 1 -0.36 10 0.51 11 -0.05 12 0.35 13 -0.15 14 -0.15 15 -0.14 16 0.08 17 0.08 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.57 30 0.28 31 0.28 32 0.14 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.45 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 0.1 7 0.09 8 0.03 9 0.35 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 4 5 8 9 12 rings 6 15 19 20 21 24 25 rings 6 18 22 23 26 27 28 rings 6 3 6 7 8 9 11 rings 6 6 7 13 14 16 17 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209C8200000001 > 145.0711 > 52.09 > 10190206 1 18124863814252620782 10906281 52 17968394393763893737 11014199 57 17763744291239265376 11135926 11 18410003343639642365 11181472 205 18268994194947055177 11421498 54 17988648454345913777 11445158 3 17605557863164044653 11488393 25 18266190434692692314 11719270 70 18410006646095024337 11963148 33 18260823826418731843 12156800 1 17753642287778620383 12788726 201 17761761167869422322 1361 2 18408887373048549064 13692114 37 18267292317479863387 14028597 1 17703523116437419785 14040221 310 17338155652021433252 14659021 117 17476347783035537928 14790565 3 18338236084452852297 14863182 85 18335425646811357415 15274700 242 18046042003732889658 15927050 60 18341614883843491414 16728300 4 17534877742700237818 17909252 39 18196094330791321178 18365409 1 17981044434055356943 18681886 176 18336823182236754232 1979834 28 18341318999314293139 20028762 73 18411136952495842260 20642791 13 17692234649640663680 20771845 140 18273205405019660171 21197605 99 18261679280766324971 21344244 181 18130522885132396102 21344244 246 18269000782878163766 21521721 280 18339648961453483833 23559900 14 18048305657635465657 23929065 36 17405690958781184072 255183 313 18266999817448561576 38695281 34 18412545431112410315 4017518 198 18342468071329521838 4280585 95 17543340558396649834 4461854 278 18122643892541391827 46194498 28 18194118513018332771 5104073 3 10303229379906569901 5265222 85 18264781020322035572 5776283 40 18339099154779736550 59755656 215 18260270715611983483 6669772 16 18341337760068961166 6700243 42 16619849704557685806 9658208 31 18128530664499307952 > 631.86 13.13 6.5 1.17 18.56 7.72 -0.12 -8.75 1.3 -7.8 -2.48 -0.32 1.01 -0.42 > 1399.632 > 342.1 > 2 5 10 $$$$