25980831 -OEChem-05032421083D 41 42 0 1 0 0 0 0 0999 V2000 2.9356 -0.6569 0.5439 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 0.2846 1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -0.5445 2.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -1.7194 -0.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -0.1519 -1.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 0.3417 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -0.7388 -0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9055 -2.1990 -0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 -0.1397 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 -3.1237 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.1003 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 0.0845 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9509 1.4580 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -0.4880 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -0.5223 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3923 0.0488 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 2.2277 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 0.2815 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 0.6942 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 1.6393 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 0.6229 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 1.2683 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3176 1.2326 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -0.1618 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -2.2807 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 -2.5686 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -2.8445 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -3.1075 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 -4.1539 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.4773 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6404 1.3311 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 1.9326 -0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -1.5454 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0101 3.2854 -0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4530 -0.1765 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 0.7258 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2517 2.2385 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 0.5981 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 1.7421 -1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2945 1.6792 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -0.8931 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 2 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 16 21 2 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 25980831 > 1 > 1 42 57 5 68 59 45 35 53 6 56 25 65 12 36 23 73 72 38 51 60 27 48 64 50 44 55 54 63 19 61 13 7 43 4 17 71 8 70 49 28 47 24 66 67 58 39 22 16 34 15 21 29 41 3 26 10 46 33 30 52 32 9 69 37 14 62 2 40 11 31 20 18 > 33 1 -0.36 11 0.08 12 0.09 13 -0.15 14 -0.15 15 0.54 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.53 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.43 6 -0.43 7 0.34 9 0.57 > 8 > 9 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 11 13 14 17 18 20 rings 6 12 16 19 21 22 23 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 33 > 018C6F9F00000001 > 65.1954 > 47.218 > 10 15 18113339729807589257 106641 1 18335425695037095097 10670039 82 15410903924527294249 11045977 3 17749390390408902088 11089746 13 16845286146558694392 12236239 1 17489867133281756510 12596602 18 18260268542870170321 12788726 201 16988287456636549419 13167372 99 18342175527573365784 13631057 29 17986661766195556007 13668630 136 9223234056836327024 13685833 64 8934999282779976916 13862211 1 7853580110544612224 14341114 176 18113616777248095732 14350574 20 10087634910284854111 14528608 73 16559027198960913660 14863182 85 15140962803649799906 14933364 13 17967252001040085980 15048467 5 18342455945586915564 15183329 4 14405192750629894388 15348495 7 17604153730484861792 15475509 35 16154255106753702018 15716309 27 13334734626332431781 17349148 13 12685093665786836916 17980427 23 17531531004697644998 18222031 100 8358260311243341278 18335252 98 18271809043355491151 18681886 176 15267047169049866355 19489759 90 15123792890131224609 19784866 170 18334856116957450183 20281389 69 18410570703823310992 21033648 29 18264198274948645592 21033650 10 14692302720381139003 21150785 3 15123785201844528053 21236236 1 18339921648663355815 221357 26 10807934851533699187 22224240 67 18333447664005768779 23198884 109 16272210790715461477 2838139 119 17561644351738771753 312425 54 16660641847375930433 351380 3 12396298162196614224 397830 11 17749399225003597376 4340502 62 18334861597283446350 465052 167 10881400916009282192 5104073 3 18262508329834512354 5364581 5 17314521528600422141 59682541 52 16343715292103282732 59755656 215 18131076992064360574 7495541 125 9583226275492983366 > 439.89 17.68 2.1 1.21 0.04 1.16 -0.22 -10.61 -2.06 2.24 0.27 -1.72 0.03 0.38 > 928.051 > 245.2 > 2 5 10 $$$$