16063829 -OEChem-04262416093D 81 85 0 1 0 0 0 0 0999 V2000 -2.3162 4.3329 0.7843 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0126 -1.1228 2.9808 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9297 1.0303 2.7343 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4725 -0.1187 1.7204 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 1.2009 -3.4032 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 1.6044 -2.9748 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 2.7376 -1.9600 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -3.0403 -1.3457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -2.7133 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7440 0.2425 0.2283 N 0 0 2 0 0 0 0 0 0 0 0 0 4.8882 -0.3989 0.0958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1421 -1.9930 0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -1.5728 0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 1.1403 -0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3377 2.5533 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 1.0052 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1351 -0.8159 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7062 1.0506 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 -1.4389 0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7875 2.3230 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2979 -2.1162 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 -0.6962 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.3724 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 0.0923 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -1.2293 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8147 -2.2263 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3485 1.1941 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6284 -2.7610 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -2.3470 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 1.7492 -0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -1.1385 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 -1.5553 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 1.6993 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -3.4971 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -3.8158 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 2.8094 -0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 -0.6172 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -1.3974 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 1.2350 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 2.7596 1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 3.3147 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 0.4789 -1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 -0.3013 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 0.6369 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1481 -0.1318 2.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 1.4822 -2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 0.9041 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8238 3.0819 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2524 3.1582 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 1.5964 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 1.4366 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8810 -1.5941 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 -0.4278 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3445 1.2879 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6783 0.5553 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 -2.1992 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 3.1618 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4010 2.1684 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 -2.6769 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -1.4024 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 1.4133 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 -3.4649 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 -3.2786 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 -0.3217 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 -0.8052 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.9505 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 1.2935 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 -3.7515 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -2.9122 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4535 -4.4356 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -4.5690 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -3.4660 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -4.3506 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 -0.7221 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -2.1143 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 3.2552 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 0.1853 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 1.3405 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 1.7898 -2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1518 3.1555 2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 1.4919 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 40 2 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 41 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 16063829 > 1.2 > 1 16 27 17 3 13 5 25 12 22 21 6 31 30 18 28 4 7 26 8 20 29 2 23 19 10 11 14 24 9 15 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 16 0.37 17 0.27 18 0.27 19 0.37 2 -0.34 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 15 18 20 rings 6 10 11 14 16 17 19 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00F51D5500000001 > 168.7048 > 55.91 > 10290309 65 18262236612665697891 10462674 296 17552905635565239550 11135926 11 18344144791637703870 11505856 67 17631179580583862952 12156800 1 16402591777929181509 12728209 76 17385733478263858902 12788726 201 18057870368881904600 13383665 225 18266483021931166812 13726171 33 18042962082743800961 13811026 1 17822006510752715580 13911987 19 18340472384425541775 14394314 77 18342463680970696240 14856354 85 18201718500370963871 15183329 4 18202559592607238910 15274700 242 18263924345717375363 15276724 80 18343023276923657576 15444296 7 18187368765352864589 18608769 82 18271522096352899904 19958102 18 18267019458413322262 20766409 102 18192719062798340340 21814621 53 17241039891100496426 23576562 1 14548726357226618674 350125 39 18341049705529523848 469060 322 16951144858749613877 5265222 85 18263350418160614677 57527358 35 14619644887636141699 6009941 240 17022895723376770015 70634741 139 18409161117427421116 7226269 152 18410851066513956522 > 864.08 21.04 4.2 2.24 36.13 0 -0.53 4.53 3.23 -1.24 -0.6 -5.28 0.79 1.31 > 1880.164 > 474.1 > 2 5 10 $$$$