60210949 -OEChem-05042413453D 50 54 0 1 0 0 0 0 0999 V2000 5.3259 2.8121 -0.4922 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 2.7024 2.2585 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -3.4506 1.8093 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -4.7207 0.1313 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -5.1965 1.3231 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 1.0594 -1.6992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 2.0940 -2.7524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -3.9216 -1.1987 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4631 -0.0081 -0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5917 2.3939 -1.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 0.3068 -0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6146 0.4953 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 2.0068 -1.5211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3711 1.4745 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 0.9598 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -1.2011 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -0.1374 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 1.8556 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 0.8611 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 1.6456 1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 -1.9619 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -1.7989 -1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 0.2291 1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 1.2204 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2938 1.4480 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 2.2325 2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -3.3058 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 2.1336 1.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 -3.1501 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 1.3440 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -4.1528 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 0.1266 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 2.4549 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 1.1493 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 2.9931 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 1.5250 -2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -0.8960 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 0.3371 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 2.7973 -2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 2.4217 -3.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 1.7679 1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -1.5379 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -1.2583 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -0.2531 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 1.4993 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 2.7691 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -3.6649 -2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 -0.8123 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 3.4626 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 1.0706 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 28 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 13 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 27 2 0 0 0 0 8 29 1 0 0 0 0 9 32 2 0 0 0 0 9 34 1 0 0 0 0 10 33 1 0 0 0 0 10 34 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 26 2 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 22 29 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 29 47 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 32 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 M END > 60210949 > 0.8 > 1 23 38 26 11 35 8 13 41 5 2 37 34 10 18 21 24 9 19 36 14 17 29 42 32 3 16 6 39 40 15 25 7 33 31 4 22 20 30 12 27 28 > 47 1 -0.19 10 -0.62 11 0.7 12 -0.14 13 0.68 14 -0.14 15 -0.14 16 -0.14 17 -0.15 18 0.19 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 -0.15 27 0.17 28 0.19 29 0.16 3 -0.34 31 1.16 32 0.16 33 0.16 34 0.47 36 0.36 37 0.15 38 0.15 39 0.36 4 -0.34 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 6 -0.9 7 -0.99 8 -0.62 9 -0.62 > 4.6 > 12 1 6 cation 1 6 donor 1 7 cation 1 7 donor 1 8 acceptor 1 9 acceptor 3 9 10 34 cation 5 6 11 12 13 14 rings 6 12 14 17 18 23 24 rings 6 15 19 20 25 26 28 rings 6 8 16 21 22 27 29 rings 6 9 10 30 32 33 34 rings > 34 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 0396BF0500000001 > 101.0777 > 61.038 > 10032420 55 18054761088276278159 10074138 170 18049695676402877426 10090160 65 18340757161752236613 10675989 125 17976250237125588413 11069576 57 17841974621392291447 11991303 11 18334860562681404366 12156800 1 17838014390662376547 12160290 23 18126863813060555126 12788726 201 17687761840723301270 13004483 165 16319795111271030360 133893 2 18052271595538588785 13583140 156 17387143154939347768 13911987 19 18271248321382801073 144659 39 18041288763152184441 14787075 74 18201988958851641549 15775530 1 18056509264298937550 17138139 8 17914024699147851695 17909252 39 17274553013725125358 19319366 153 18340193121410041407 20197701 30 18341038662456267040 20567600 347 18131062706312121646 20642791 105 18193271021217365582 20691752 17 18128274315044810000 20721686 124 17896866682852801619 22149856 69 18268731458790779649 22956985 138 17903623091136775898 23559900 14 17127320586041746901 23569917 315 18342454820538261958 25222932 49 17416940942765646565 25223398 141 18116706508122583081 4017518 198 18411415078147973178 4058900 60 18338804415952848880 4340502 62 18410853240200028989 4409770 3 18123475135340548846 57527295 17 16556532347734328388 57527358 35 16661215878381930969 59444896 2 17981002471887751478 70251023 43 17628083287161960519 > 638.43 10.04 5.51 2.1 8.4 9.8 -0.09 -10.38 -2.04 0.19 1.02 -1.01 -0.4 -0.03 > 1437.809 > 337.7 > 2 5 10 $$$$