53301253 -OEChem-05072402453D 63 66 0 1 0 0 0 0 0999 V2000 1.8558 0.8935 1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 0.2376 3.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 0.9730 -2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 -3.5005 -0.4845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 4.7559 -1.6571 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -0.5768 -0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 0.0568 1.2180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2355 -1.0633 0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5197 -0.6199 1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -1.7667 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 1.3140 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -1.5205 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 0.3956 2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 1.5388 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 0.6195 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 -1.4352 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -2.5988 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -2.0957 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 2.3034 1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4519 -1.0589 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 2.6937 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 -2.9242 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 -3.1731 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 3.4501 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 3.6398 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -1.9659 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 1.2588 2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -1.6132 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 1.7897 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 -2.4913 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 -3.2088 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 5.6926 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -1.7718 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 -1.2469 2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2939 0.0744 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -2.4817 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2211 -1.3336 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -2.8106 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -1.8670 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 2.1959 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -0.0155 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -1.1359 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 2.8752 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 -3.8249 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 4.1514 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -3.0128 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -1.8716 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 2.0372 3.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 0.3835 3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8059 -1.7313 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -0.5627 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 1.0016 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7365 2.5837 0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 2.1840 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -3.5478 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1917 -2.3695 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9776 -2.2225 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 -3.5817 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9952 -2.1425 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6628 -3.7457 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 6.5171 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 6.1209 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 5.2551 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 26 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 53301253 > 1 > 1 21 11 15 4 22 16 2 10 29 8 28 19 14 13 12 9 23 20 30 24 3 17 26 6 25 18 7 5 27 > 33 1 -0.43 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 27 0.28 3 -0.57 31 0.28 32 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.66 7 0.2 8 0.44 9 0.14 > 9.4 > 9 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 5 7 8 9 10 12 rings 6 10 12 17 18 22 23 rings 6 11 14 19 21 24 25 rings 6 6 7 8 11 14 15 rings > 32 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D500500000001 > 98.9547 > 45.977 > 10165383 225 17980211785303434752 10290309 65 17989202604724202734 10764073 3 17489317381615233835 11101153 10 18189915252538731908 11297750 10 18272364287324836658 11578080 2 18272937136935587256 11720765 8 18193561288519814885 12633046 712 17054740750257378310 12633257 1 17274001127971695410 12788726 201 18187925023905961371 13004483 165 18340491161484879430 13134695 92 17538819766130737577 13149001 5 17843103828202340328 13911987 19 17177186024084793148 14955137 171 17827062206766651507 15664445 248 17976820114512812792 17980427 23 17195715015420920649 1813 80 18264483077765296747 20600515 1 17678441177153546290 21330990 113 17771899704285165808 21639891 77 18272368612504700794 229495 10 17702366524657329640 23419403 2 17703780431642665522 25222932 49 16759371287966817925 376196 1 16815187853425490524 4409770 3 18267023864859681911 5895379 119 18126574642404517233 59444896 2 17242720997076248537 70251023 43 18335706082970777146 > 624.22 9.16 6.16 2.4 13.63 6.23 1.32 -11.27 -1.49 -9.31 -3.22 1.1 1.22 2.7 > 1345.508 > 345.2 > 2 5 10 $$$$