52660073 -OEChem-04252407223D 48 51 0 1 0 0 0 0 0999 V2000 -1.3072 -2.2233 -1.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -0.6880 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 -0.4158 -0.8263 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 0.8782 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -0.8645 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -2.3910 1.0583 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1178 -1.2780 -0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6307 -3.2187 0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 -0.2449 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.8518 2.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -3.9165 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 0.6695 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -1.2210 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 1.4625 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -0.4825 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 0.6622 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 1.0150 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 0.0164 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 0.9898 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0509 2.6756 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9484 2.2259 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 3.0430 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 0.0257 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 2.0242 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9139 1.0616 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3482 2.0465 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -3.0837 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1177 -1.7578 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -3.9935 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5282 -2.5997 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 -1.2054 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -2.6774 3.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -1.2792 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 0.1327 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 -1.1925 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -4.5263 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -4.5819 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7282 -3.2176 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -1.6752 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 1.2231 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 0.3791 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.3173 1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 2.5361 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7513 3.9784 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 -0.7406 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 2.7981 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9766 1.0983 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 2.8420 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 52660073 > 0.8 > 1 46 50 52 29 43 49 48 51 19 26 44 32 40 42 35 14 33 34 10 17 23 15 18 39 45 4 24 25 31 53 8 28 22 7 54 9 27 47 36 20 30 37 12 21 6 41 3 16 5 38 13 11 2 > 33 1 -0.57 12 -0.15 13 0.71 14 0.23 15 -0.24 16 -0.15 17 -0.15 18 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.03 34 0.37 35 0.27 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.03 7 0.48 9 0.01 > 6 > 12 1 1 acceptor 1 10 hydrophobe 1 11 hydrophobe 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 9 cation 5 3 4 9 12 14 rings 5 5 15 16 18 19 rings 6 12 14 17 20 21 22 rings 6 18 19 23 24 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 11 > 0323876900000001 > 42.998 > 61.094 > 10411042 1 17833550094761168474 10483366 6 18341062818165002854 10554248 39 18126832817146639901 10595046 47 18342454834023523943 10670039 82 17346325847532123305 10721379 63 18269846320088624894 12633257 1 15864355799877001333 12730499 353 18408895048281811674 12788726 201 17489314023262350657 13540713 5 18267282352839835799 13631057 29 18117277176333416643 13878862 14 18118099413077038389 13885169 86 18116160041595034300 13955234 65 18115021888162216746 14257110 125 18411701010645953365 14461889 52 17676779755392317635 14528608 73 18343581846015971733 14556957 393 14547357521528094568 14739800 52 18129644379172449408 14840074 17 18040436628724685869 14849402 71 18260547788964653626 14931854 50 18060145344492989776 15142526 21 18261108638046045225 15183329 4 17846227648137732804 15575132 122 18409165481467829917 18608769 82 18268715098817204579 20554085 129 18129931378368295506 21033648 144 18333444336176066295 21033648 29 18195243545637194128 21424621 283 18338233894647207576 21781055 127 16486141578827271947 23559900 14 17416968322886875959 23845131 108 18114463439445343411 268830 7 18336820880571340573 283562 15 17903068172603535611 2838139 119 18343301495925287604 3004659 81 17987799588055639038 3411729 13 18334293150077626970 3472631 163 18343023327957272748 38570 142 18410019840097414102 4073 2 18260835916824860243 4340502 62 17531249448348456099 4516262 110 18336256912230902077 474 4 18187086195191180196 5104073 3 18113617880981065819 5252454 2 18410844482255381821 5385378 56 18259981566161737218 54076057 127 18340218414119155883 543368 44 18411981378106781029 550186 72 16176790031093676372 57091435 61 18411697720695976840 57724786 102 18266741290561065201 5912855 24 18341325682875009087 59682541 52 17417826019408169844 633830 44 18340200903711017846 6697151 62 17248048075237328683 7288768 16 17967812794756485875 7970288 3 9583250430453217164 9841814 1 17897999140890044530 > 509.27 16.51 3.8 1.26 17.15 2.01 0.48 -15.33 -2.69 -5.78 0.6 -0.52 0.55 -1.4 > 1114.642 > 275.3 > 2 5 10 $$$$