60193933 -OEChem-05112406353D 65 69 0 1 0 0 0 0 0999 V2000 -4.6461 2.3874 1.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8262 -3.2934 -1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3845 -2.9106 -0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 4.7406 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 -0.6575 0.4239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -2.2543 -0.1738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -0.8740 0.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 2.4714 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -1.9302 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 -1.0942 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.8741 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 -1.7295 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -1.5287 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 0.4523 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 1.1549 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 0.6143 0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0787 1.3469 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.9030 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 2.6176 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 1.0641 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 -1.6773 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 1.2374 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -3.1090 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 3.7749 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -0.9639 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 2.3875 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 3.6367 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -2.0320 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 -1.7538 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 -1.9694 -1.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -0.7975 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -0.5252 1.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 5.9915 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -2.7366 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -1.2801 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9158 -1.0434 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0315 -2.5250 1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4657 -2.6183 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -1.2115 2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 0.9925 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 3.2261 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 1.0361 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 0.4322 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.2773 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 -4.0436 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -3.2267 1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 4.7162 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 -0.3608 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 -0.3128 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3059 2.2947 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0433 2.6522 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -2.0955 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -2.9283 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9588 -2.6416 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 -1.6152 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8915 -2.5817 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2407 -1.4548 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 -2.6420 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 0.1148 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2069 -0.9001 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 -0.4262 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 0.3959 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 6.0167 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 6.2508 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 6.7587 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 51 1 0 0 0 0 2 18 2 0 0 0 0 3 21 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 30 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 60193933 > 1 > 1 27 39 22 15 24 44 55 72 25 49 46 64 4 62 69 45 60 3 52 8 31 50 34 10 66 26 65 58 67 33 5 63 2 20 51 42 41 21 61 56 13 53 12 32 6 29 68 35 28 59 14 54 36 9 43 37 16 18 17 47 71 11 70 40 30 23 7 48 19 38 57 > 36 1 -0.68 10 0.16 11 0.22 12 0.22 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.57 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.33 24 -0.15 25 0.06 26 -0.15 27 0.08 28 0.27 29 0.27 3 -0.57 31 0.28 32 0.28 33 0.28 4 -0.36 41 0.27 44 0.15 47 0.15 5 -0.56 50 0.15 51 0.4 6 -0.51 7 -0.66 8 0.03 9 -0.81 > 9.4 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 1 9 cation 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 26 27 rings 6 5 9 28 29 31 32 rings 6 7 10 13 14 15 16 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C8D00000001 > 82.2751 > 76.308 > 10670039 82 18263937553644338486 10675989 125 15965944377872654031 1100329 8 18336838493921316665 11578080 2 12318917768387368851 12553582 1 18336554802688597028 12788726 201 17899148122224896440 12857493 111 18336814335078982333 13140716 1 18337964470715635968 13540713 5 18200609098172405393 1361 2 18339357569518202842 13782708 43 17774163380116922358 138480 1 18409172120985589556 14020679 6 17969525756731539467 140371 6 18412265055964312811 14394314 77 18409457968735431844 14784336 7 17914332639586705905 15439362 3 18118396474474065989 15840311 113 17127065499671606361 15927050 60 17618226543244429374 15961568 22 18410857625525272518 167882 2 18119807168997840015 17627616 140 17833269001349946238 17980427 23 18342741789072835135 18393751 57 18055604409442792778 19611394 137 18042984236174603970 20771845 165 17896871256887646461 21344244 246 18050559940093450143 21796203 349 17974046987453374064 2260408 40 17559140768622561939 23559900 14 18264201573034733073 24771293 8 18343017809657370920 24771750 20 18044945816262244383 25019877 29 17346592006877243286 25147074 1 18202293519994765971 3380486 145 18191597345693382073 4280585 95 18337658729543162507 463206 1 18262253165436988234 469060 322 18410860923849055898 5309563 4 18409725145660090444 57527293 21 18127972997076657131 6004065 56 18339072817228094622 6669772 16 17906175401036903236 9777508 108 17400642624008585168 9961470 85 17837199743098872160 > 629.85 11.69 6.22 1.37 2.8 9.36 -0.19 -8.5 0.29 -4.42 2.17 0.41 -0.44 -2.26 > 1356.294 > 348 > 2 5 10 $$$$