60167899 -OEChem-04252402223D 52 55 0 0 0 0 0 0 0999 V2000 0.7343 3.1093 0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7683 1.0070 0.4044 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 0.6580 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 -1.7464 0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 0.0446 -0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 -2.0152 -0.3315 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4375 -0.9833 -0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -1.8278 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -2.1198 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8357 -1.1086 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -2.5365 -2.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -2.1733 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 -3.4391 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 0.2605 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -1.4165 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 2.2844 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 2.8438 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 -3.7471 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 2.8143 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5019 -2.7357 2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2815 1.9859 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 1.9461 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 2.5376 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 0.6321 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 4.2224 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4393 0.3817 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -0.1700 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 -0.4439 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -0.7599 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -2.2310 -3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 -2.2799 -2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -3.6265 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -1.6657 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -1.8543 -2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -3.2490 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 -4.2453 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -0.6406 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 3.7989 1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 2.4067 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -4.7742 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 3.8449 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 -2.9757 3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6221 2.2592 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 3.5911 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4707 0.1882 1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 4.3991 -1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7063 4.9183 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 4.4625 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 2.1939 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -1.2205 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2226 -2.9452 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 42 1 0 0 0 0 2 14 1 0 0 0 0 2 16 2 0 0 0 0 3 14 2 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 29 2 0 0 0 0 5 7 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 52 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 60167899 > 0.8 > 1 3 8 41 17 7 51 44 37 25 19 21 27 33 40 47 20 24 23 11 22 16 36 50 35 31 46 45 52 32 29 15 10 39 54 9 30 49 6 5 12 34 18 14 28 4 42 43 48 53 2 38 26 13 > 37 1 -0.87 13 -0.15 14 0.62 15 -0.15 16 0.41 17 0.51 18 -0.15 19 -0.14 2 -0.62 20 -0.15 21 -0.14 22 0.16 23 -0.15 24 -0.15 25 0.14 26 0.05 27 -0.15 28 -0.15 29 0.46 3 -0.62 37 0.15 38 0.15 4 -0.71 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.23 50 0.15 51 0.15 52 0.27 6 0.57 7 -0.42 8 0.14 9 -0.14 > 6 > 9 1 1 donor 3 1 2 16 cation 3 2 3 14 cation 3 4 5 29 cation 3 8 11 12 hydrophobe 5 4 5 6 7 29 rings 6 2 3 14 16 19 22 rings 6 21 23 24 26 27 28 rings 6 9 10 13 15 18 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039616DB00000001 > 86.8538 > 45.815 > 11069576 57 18409727357087959886 11578080 2 16084763669738656764 11991303 11 17465967238598766596 12156800 1 15816139745450786212 13083527 12 18262790758330859728 13150687 139 18124613117903538620 1361 2 18047191040660691325 14675020 138 18125428958929413096 15003188 105 18409732871657416143 15183329 4 18273496776524218885 15250474 111 18411980269757006617 15484559 13 18122636212411528468 17138139 8 17627788948409850749 17492 89 18339643326487942075 18681886 176 18273217517259990144 19026451 147 18336257977114012962 19319366 153 18193552496331239524 1979834 28 17489303071243581215 20626108 58 18265322920213029752 20775530 9 18265062335841136929 21133410 52 18337095831678338994 21315764 371 15625926669503724791 21703447 108 17774431819778102281 23559900 14 17843694265872694071 238 59 18263938776812887568 3004659 81 18412825768275864649 404807 78 17318743735071823211 4280585 95 17908440056342054134 463206 1 18200312268249384519 474144 1 18340197583063208711 484985 159 16454298433248914130 5265222 85 15530838313862967086 5309563 4 18197504133006123161 57527293 21 17613718121022718954 6823239 73 17844261626662751878 > 561.94 10.45 5.24 1.85 18.79 1.72 0.4 -5.56 1.38 -5.07 0.47 -1.77 -1.1 -2.51 > 1228.945 > 302.8 > 2 5 10 $$$$