44225658 -OEChem-05062418113D 73 74 0 1 0 0 0 0 0999 V2000 -2.6072 1.2942 0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 0.1720 -0.9676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 2.7030 -1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -4.3370 -1.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -0.8586 -3.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -0.8870 0.3439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 1.4241 0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 0.9981 0.3272 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1536 2.3613 -0.3088 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8422 2.2130 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 3.6572 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 3.4431 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -0.2397 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 2.4497 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 2.6103 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 2.5769 -0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 1.4195 -1.5113 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1679 4.2577 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4378 -1.3855 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 1.4840 -1.2429 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1093 2.8564 -2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -2.3888 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7352 -3.4774 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7933 -0.8641 -1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 -3.4763 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 0.2307 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4585 -4.5554 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -2.0315 -1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 -4.3684 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 -3.1441 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7374 0.4501 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7025 -5.9308 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 0.4866 3.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 0.3195 2.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.3540 3.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 0.1835 3.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 0.7697 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 2.0920 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 2.3946 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9022 2.0195 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 4.4878 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 3.9190 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4102 -0.5232 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.0156 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 2.3239 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1623 3.5415 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 2.4987 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 1.4822 -2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 4.0715 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 5.1289 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -1.3383 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 0.6501 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 3.6197 -2.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 3.2253 -2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.9375 -3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -2.4282 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 2.3031 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 2.7733 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 -3.6220 1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 -2.4893 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 -1.9577 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -5.2349 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -3.2080 -2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 0.5821 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -5.9164 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -6.6779 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 -6.2695 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 0.6505 4.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 0.1518 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 0.5180 4.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 1.0852 3.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -0.0072 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5374 -0.6603 3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 58 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 57 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > 44225658 > 1 > 1 92 59 98 18 87 54 93 20 42 61 103 36 24 64 100 23 90 83 72 48 21 94 77 5 91 45 32 74 78 10 99 29 97 52 44 22 85 60 70 80 27 12 73 69 56 31 96 33 104 26 102 7 47 86 16 14 89 34 49 15 41 67 2 28 51 55 66 19 79 35 68 4 38 63 81 101 6 17 76 71 62 3 53 39 11 43 65 95 46 40 57 82 75 58 13 50 9 88 30 8 84 25 37 > 50 1 -0.56 10 0.14 11 0.14 12 -0.28 13 0.14 14 -0.29 15 -0.28 16 0.14 17 0.28 18 -0.3 19 -0.29 2 -0.43 20 0.58 21 0.14 22 -0.14 23 0.49 24 0.71 25 0.2 26 0.62 27 -0.28 28 -0.14 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 0.14 33 -0.15 34 -0.15 35 -0.29 36 0.14 4 -0.57 45 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 56 0.15 57 0.37 58 0.4 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 8 0.28 9 0.42 > 6.6 > 9 1 1 acceptor 1 3 acceptor 1 3 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings > 36 > 4 > 0 > 6 > 0 > 0 > 1 > 145 > 02A2D47A00000001 > 64.8486 > 45.718 > 12156800 1 18198051676516280064 12788726 201 18046062924254922026 13383668 262 16194179520488390717 13617811 41 18267015232571716987 13642711 20 16630536162577271854 14028597 1 17322650326082337112 16067690 210 17975694205588891538 20511986 3 17749381577094384205 20764821 26 18408890611712327567 23516275 137 17828799177661669320 23559900 14 17686908220289651325 25265897 201 17176851342509782953 35225 105 17474045165290145522 3882209 13 17336443703362574231 4394409 98 18118655903631982159 463206 1 17761512674067520143 5081480 168 8788880887460547405 550186 83 17170413817977764925 581034 39 18412539916521816619 > 700.67 9.62 7.38 3.03 3 10.54 2.18 -8.92 2.57 5.94 -3.05 -3.91 -0.99 0.32 > 1422.56 > 401.7 > 2 5 10 $$$$