68855413 -OEChem-04262421433D 54 56 0 0 0 0 0 0 0999 V2000 -3.0365 0.4086 -0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 -4.8866 0.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4495 0.4176 -0.8666 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 0.7096 -1.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 2.5977 -0.1805 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 -0.6795 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4264 -1.1983 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2828 -0.0660 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2211 -1.7743 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.1753 -0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 2.3365 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 3.0347 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 0.9780 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.4591 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -0.9344 -0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5919 -2.2610 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 2.8029 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 1.0283 -1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 4.2018 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0501 -1.4546 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5055 -1.7426 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5839 3.9721 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4001 4.6721 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -2.7826 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -3.0708 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -3.5907 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -5.3530 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -1.4922 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1878 0.0704 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2900 -1.9693 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9947 -0.3808 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -0.8191 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8458 0.7683 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6696 -2.6083 1.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3458 -1.0113 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.8246 -1.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 0.2294 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1816 -1.4416 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5036 -3.0475 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1422 -2.6701 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5077 2.2709 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 2.1128 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 0.8662 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 0.6211 -2.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 4.7681 1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 -0.8429 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 -1.3906 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 4.3327 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 5.5851 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -3.1214 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -3.6969 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -6.4025 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -5.3263 1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -4.8148 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 19 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 68855413 > 1 > 3 56 43 46 21 28 78 22 77 81 5 15 74 39 64 12 38 47 52 53 65 61 7 36 9 79 27 26 18 57 30 20 50 71 59 70 2 40 66 42 55 68 49 17 34 23 8 69 10 19 83 13 63 41 37 54 24 67 45 1 75 76 6 48 60 62 16 72 51 32 4 80 25 33 29 58 31 14 44 73 11 35 82 > 30 1 -0.56 10 0.41 12 0.31 13 0.42 14 0.48 15 0.1 17 -0.15 18 0.37 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.57 4 -0.62 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 8 0.28 > 9 > 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 3 4 10 cation 3 4 5 14 cation 6 11 12 17 19 22 23 rings 6 15 20 21 24 25 26 rings 6 4 5 10 11 12 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041AA67500000003 > 99.183 > 40.768 > 10074138 170 17335610917329493425 114674 6 18336263556402721347 12107183 9 18128831750893011993 12788726 201 17836939905750543452 13008946 335 17696463357859582304 13140716 1 18053647351295356772 13533116 47 18339648949232524547 13631057 29 18264498278440657966 13955234 65 18270113647236905529 14863182 85 18190739941013333892 15475509 35 18335986449940630615 17909252 39 18334859411609043987 19319366 153 18336833103737146430 20505436 4 17272012253339859093 20775438 99 18191010408727927707 21796203 349 18343868796569966046 23845131 108 17620747727559611633 3178227 256 18269552913439636280 3421961 26 18412543232421412357 345986 75 17988928851607280817 4073 2 17979921833099809963 5309563 4 18340771416807026167 57527585 21 15723098101046097054 6697151 62 18199446815544870533 6700243 42 16588014703001386647 79837 15 17331945635124910233 86090 222 17895197748813964083 9831232 110 18114464578608390375 > 528.97 13.32 7.64 1.56 48.46 2.92 0.03 14.89 1.5 -11.51 5.49 -1.04 -0.12 1.05 > 1117.966 > 296.4 > 2 5 10 $$$$