68962168 -OEChem-04232412353D 102106 0 1 0 0 0 0 0999 V2000 3.8285 -0.2366 0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -0.9936 -2.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8168 3.4402 -1.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3802 2.3885 -0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 1.7416 0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 2.8791 1.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 2.3537 -1.5868 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0827 1.8139 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5919 2.3971 0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 0.0171 1.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 -2.2576 0.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3107 -2.4285 -1.1633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9437 -1.5800 -0.7111 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7863 -1.0730 1.0154 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1161 -2.9480 0.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1824 -3.1708 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 -2.3534 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 -2.7952 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 -0.0772 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5378 0.7185 0.4617 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7687 -0.2203 0.5988 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9794 -1.5977 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -1.5745 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3617 -1.5901 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 -0.8739 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -3.1860 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -0.8387 -0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0321 -0.4829 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 -3.6706 -1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 -0.2660 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 0.0159 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 2.0262 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 0.4955 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 2.7314 0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1106 -2.5618 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -3.1140 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6637 2.0177 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4051 -0.5606 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 4.1885 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 2.8184 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 1.0685 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 1.5625 0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9952 1.5754 -0.6576 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4177 2.1764 -0.6265 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3215 1.7662 0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5218 0.2582 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -0.7365 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 -4.0334 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 -4.2149 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -3.1779 2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 -1.7763 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -3.4528 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 1.0549 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0712 -0.9818 2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -2.6064 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 -2.2265 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -1.1128 -2.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3783 -2.3770 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1104 -1.9108 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 -3.9277 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -3.7592 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -2.6395 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -0.3926 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.2014 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 0.4225 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -4.4507 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 -4.1369 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -3.4189 -2.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.2135 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 0.5450 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -0.9007 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3053 0.6758 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 2.6901 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 1.8222 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8363 0.0898 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8476 0.2818 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -2.2668 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -3.6142 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 -1.9594 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 -2.6970 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -3.1025 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -4.1692 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6139 2.4552 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9626 2.1981 2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7961 0.3141 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2438 -1.2566 -0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6833 -1.0397 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0351 4.2312 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6740 4.7348 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3903 4.7377 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5243 3.5047 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 0.9264 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 0.5616 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 2.8231 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 3.2716 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 1.8604 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 2.1604 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9651 2.2226 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5793 -0.2781 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0488 -0.1496 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1439 2.1287 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 -0.9456 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 41 1 0 0 0 0 2 25 2 0 0 0 0 3 40 1 0 0 0 0 3 91 1 0 0 0 0 4 40 2 0 0 0 0 5 41 2 0 0 0 0 6 42 1 0 0 0 0 6 94 1 0 0 0 0 7 43 1 0 0 0 0 7 96 1 0 0 0 0 8 44 1 0 0 0 0 8 98 1 0 0 0 0 9 45 1 0 0 0 0 9101 1 0 0 0 0 10 46 1 0 0 0 0 10102 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 29 1 0 0 0 0 13 25 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 27 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 31 2 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 33 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 31 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 37 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 37 1 0 0 0 0 34 39 1 0 0 0 0 34 40 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 92 1 0 0 0 0 43 44 1 0 0 0 0 43 93 1 0 0 0 0 44 45 1 0 0 0 0 44 95 1 0 0 0 0 45 46 1 0 0 0 0 45 97 1 0 0 0 0 46 99 1 0 0 0 0 46100 1 0 0 0 0 M END > 68962168 > 1.2 > 1 5 7 11 13 6 10 8 9 12 3 4 2 > 32 1 -0.43 10 -0.68 101 0.4 102 0.4 13 0.06 14 0.14 19 -0.28 2 -0.57 20 0.14 25 0.49 27 0.28 3 -0.65 31 -0.14 34 0.06 4 -0.57 40 0.66 41 0.66 42 0.34 43 0.28 44 0.28 45 0.28 46 0.28 5 -0.57 6 -0.68 7 -0.68 72 0.15 8 -0.68 9 -0.68 91 0.5 94 0.4 96 0.4 98 0.4 > 10.4 > 21 1 10 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 17 35 36 hydrophobe 3 3 4 40 anion 6 11 12 13 15 16 18 rings 6 11 13 14 19 25 31 rings 6 12 15 17 23 27 28 rings 6 14 19 20 21 22 24 rings 6 20 21 32 33 34 37 rings > 46 > 12 > 1 > 0 > 0 > 0 > 1 > 5 > 041C477800000001 > 197.6245 > 106.782 > 10190108 129 16587738721392724848 10280341 67 18341883113536583176 10533779 1 18410847738015412369 10930396 42 16805323276521573245 11135609 12 8142083118271913078 11578080 2 18334575724661092707 117089 54 9655574119521881825 1200032 147 18412546487953719394 12098696 120 18342742901590729476 12422481 6 16734121016487959335 12522641 68 18272368685245650527 13811026 1 18413390912477643242 13911987 19 17417813920754068107 14856354 85 17314509434668764054 15183329 4 16988293066443962550 15198563 99 17697309973661125759 15289351 153 18270961250753936608 15350500 55 18408039589696942285 15510800 12 8502375511924725320 16991971 28 10809342231392273216 17852330 162 12462989070682280064 19053607 189 18340759360549009801 19302320 297 18114472240160425436 19315092 285 7853569123881457230 20156587 191 18339930299687307102 21033648 29 18040724644841460171 21033650 10 13613977581939488091 21223535 225 18059850705842021348 21756936 100 18271243940821698886 22122407 14 18268999691797358027 23516275 100 18336544898447794061 23559900 14 17975439944348128727 24771293 8 18333452049968893821 2838139 119 18200871889582071890 3388396 114 17274831207468264753 397638 26 18343579672957764064 4112364 45 18041271055033717123 4173938 306 17418086629697467744 44802255 64 17632020852785992190 54039377 194 8214142962930934400 9896288 288 18191873537802874746 > 887.97 25.14 4.85 2.01 33.05 0.57 -0.51 32.5 4.04 -1.86 -0.35 -0.28 -0.64 0.5 > 1873.498 > 490.1 > 2 5 10 $$$$