53383471 -OEChem-05072412133D 57 61 0 1 0 0 0 0 0999 V2000 -0.0084 -3.9595 -3.1852 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 3.8723 1.5008 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 3.7430 1.5948 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 4.1242 -0.3022 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 -2.1597 -1.1716 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -0.3513 -2.2856 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0835 -0.7370 -0.3901 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6496 -1.0860 0.4746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 1.5417 -0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3501 -1.4836 2.4195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 0.3537 -1.6542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -0.5894 -0.8676 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9969 -1.7103 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.4205 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -1.8254 1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -0.9083 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -2.0609 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -2.6711 -1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -0.1700 0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 2.2454 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8287 -2.2940 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 1.4835 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -2.8063 3.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6561 -0.8305 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7123 1.2023 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -3.0343 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 -3.2870 3.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 -0.1186 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 1.9142 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6359 3.4463 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 1.9310 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 1.2537 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8693 3.8769 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 3.1343 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 3.3821 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 -0.8242 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 -5.0180 -2.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 -0.0159 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -1.2406 -2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -2.2588 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -3.1484 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -2.1208 -2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2644 1.8086 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -2.0986 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -3.0080 4.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -1.9018 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 1.7123 1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 -3.4178 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -3.8650 3.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 4.0208 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5879 1.3612 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 1.8088 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2965 4.8074 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5184 3.4947 -1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -5.3172 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -4.5136 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3511 -5.9214 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 37 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 36 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 31 2 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 1 0 0 0 0 24 46 1 0 0 0 0 25 29 2 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 32 1 0 0 0 0 29 35 1 0 0 0 0 30 33 1 0 0 0 0 30 50 1 0 0 0 0 31 34 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 37 55 1 0 0 0 0 37 56 1 0 0 0 0 37 57 1 0 0 0 0 M END > 53383471 > 1 > 1 20 25 14 27 19 21 17 13 23 11 9 7 26 18 6 4 12 24 16 5 22 3 10 15 8 2 > 48 1 -0.46 10 -0.57 11 -0.57 12 0.44 14 0.01 15 -0.15 16 0.13 17 0.23 18 0.23 19 0.05 2 -0.34 20 -0.15 21 -0.15 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 1.16 36 1.16 37 0.23 4 -0.34 43 0.27 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.34 7 -0.34 8 0.05 9 0.03 > 8 > 9 1 37 hydrophobe 1 9 donor 3 8 10 16 cation 3 9 11 14 cation 5 8 10 15 16 17 rings 5 9 11 14 20 22 rings 6 15 17 21 23 26 27 rings 6 19 24 25 28 29 32 rings 6 20 22 30 31 33 34 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E912F00000001 > 70.5172 > 45.887 > 10165383 225 17604432864677801452 10764073 3 18052012261772385073 107951 10 18187367567294709343 11421498 54 16319526848114771577 11443803 9 18124284195815777815 11445158 3 17771661041432036046 11763715 3 17616537697594198158 1200032 147 17411911574833241641 12058002 1 17615728079152918252 12107698 1 18337663213140561295 12160290 23 17823678945153106375 12788726 201 17462288254953085401 13540713 4 18338238284040526264 15082195 135 17554015790580852613 15131766 46 17127621117335164001 15219462 58 17968369173573805922 15484559 13 18120076300534317845 19319366 153 17824535271405876530 20465049 17 18339640015020755449 22182313 1 18265900344565239768 229495 10 18055081114262408490 23559900 14 16837383725500930237 23845131 108 17895181153265683713 244849 19 18339361967828263400 3380486 145 17763180641501599511 376196 1 18337939096565750837 4058900 60 17681558035200399833 469060 322 17262147537672232450 508180 173 17988077782072987808 5252454 2 17603860057705902801 550186 7 18261969526045265031 57527295 17 18334850628744146026 57527585 21 17684081766282983244 6009941 240 18187370892380020950 7288768 16 18116129212541244985 7399639 24 17906177609251460544 9658208 31 18113899355556732361 > 701.73 10.07 6.46 3.13 3.73 0.34 0.65 10.13 -4.06 -3.45 -0.13 -1.31 -4.74 4.58 > 1543.883 > 386.1 > 2 5 10 $$$$