60187229 -OEChem-04172420053D 76 80 0 1 0 0 0 0 0999 V2000 5.3381 -0.6507 1.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 0.2203 2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -4.0260 0.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0921 6.1043 -0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -1.9451 0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -0.6674 1.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 1.4516 -0.1066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 -3.6303 -0.7388 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -0.1688 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -0.4930 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 0.4136 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.4706 1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 0.8000 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -1.3021 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -0.4414 2.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5292 0.3778 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -1.0111 0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1847 2.1925 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 2.5703 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -0.2992 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8409 -0.5604 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0938 -1.1427 1.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -3.2553 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3095 -0.8462 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6923 0.6432 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 3.1753 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1343 -1.0157 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5212 0.4744 -2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 3.8734 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 0.1856 -1.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 4.4824 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 4.8257 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 -4.9397 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -4.9505 -2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -5.3669 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4512 6.3928 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -1.0265 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 0.4465 -0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 1.4127 1.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 0.5394 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -1.2792 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -2.2720 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -2.3140 0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6203 -1.4127 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 0.0557 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -1.4199 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 -1.2142 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 1.4232 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 -1.4699 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -2.1935 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.5883 2.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3947 -1.7501 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7475 -0.0284 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 1.5591 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 0.7944 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8613 2.9364 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1901 -1.1523 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8147 -1.9248 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 -0.3477 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 1.3812 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 4.0733 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 0.0022 -2.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4380 1.0680 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 5.2305 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 -2.9892 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -0.7482 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -5.6576 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 -5.9443 -3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -4.6755 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 -4.2347 -3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 -6.3734 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -5.3732 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -4.6812 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 7.4538 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 5.8285 -2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 6.2498 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 66 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 48 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 8 65 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 M END > 60187229 > 1 > 1 19 28 33 27 9 23 31 41 30 39 7 13 29 3 11 20 6 15 36 16 34 5 43 38 12 35 18 24 37 42 26 4 32 14 8 21 25 40 22 10 2 17 > 32 1 -0.68 12 0.3 13 -0.18 14 0.3 15 0.3 16 -0.33 17 0.48 19 -0.15 2 -0.57 20 0.57 21 0.06 22 0.28 23 0.69 26 -0.15 29 -0.15 3 -0.57 31 -0.15 32 0.08 33 0.3 36 0.28 4 -0.36 48 0.27 5 -0.66 56 0.15 6 -0.66 61 0.15 64 0.15 65 0.37 66 0.4 7 0.03 8 -0.73 9 0.18 > 9.8 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 3 33 34 35 hydrophobe 5 7 13 16 18 19 rings 6 18 19 26 29 31 32 rings 6 21 24 25 27 28 30 rings 6 5 9 12 13 16 17 rings 6 6 9 10 11 14 15 rings > 36 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396625D00000001 > 84.4879 > 71.223 > 10556698 54 17319817640657969077 10815517 723 17550395038212423433 11017883 126 18200863033702809199 11069576 57 18201719557191439383 11093857 51 18270676605463561960 11331351 85 17913782613036949825 11386260 185 18265595612746946717 11763715 3 17978253568058161726 12202916 173 18261661615587091722 12788726 201 17323814265712388171 13617811 41 18410301290195916766 13690498 29 17477230240154998510 140371 6 18410297999179914176 14040221 310 17693096263183649142 14556957 393 17686939058007560334 14674994 50 17336753314305634889 15081414 286 18338526248116624634 15198563 99 17834962974958443447 15320294 125 16772655621823395071 15444296 8 17766001597169545175 15484559 13 18409448115700452086 15664445 248 18340507598693453518 16989378 47 17774176607803577263 17899979 129 18263084469564680813 18365409 1 17486474165190570334 19315092 285 17202195218854185634 20775438 99 17258180018788134766 21033648 144 17898858121801621201 21033648 29 17023739165203061537 21365058 113 18267585715465025615 22121540 332 17604418730162503468 23559900 14 18261945328299155401 24771750 20 18117850025373637156 25019877 29 17545062836493462359 255183 451 18199750250409946711 3103668 31 17615130984278747373 3388396 114 17977704989935491774 376196 1 17971187273240550585 4017518 198 18128541643168750702 46194498 28 18334849533569397639 5223283 242 18121492454942493005 59025328 239 18198894821440759815 6677587 24 17903317676465388885 > 697.46 12.62 8.65 2.05 27.53 5.46 0.05 -4.65 4.96 -19.29 7.29 1.24 -1.22 0.83 > 1487.139 > 384.9 > 2 5 10 $$$$