60224511 -OEChem-05092405433D 59 61 0 0 0 0 0 0 0999 V2000 2.2860 -1.6144 1.3078 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -3.7867 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 1.9602 1.6403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 -3.1683 -0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 1.4418 -0.3012 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -2.2954 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -1.3087 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -2.7576 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7479 -0.1283 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -1.5747 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 -0.5919 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -3.4927 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -3.3413 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 -2.9068 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 -0.6557 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 0.6946 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 1.4145 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 -1.2962 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 2.1549 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 1.4044 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 2.7300 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 -0.5865 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3494 0.7638 -1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2537 3.4152 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 0.7541 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 2.2649 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 3.5254 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.9502 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 4.0308 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 -1.7695 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 -0.9349 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -1.8208 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5487 -3.3590 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 -3.4032 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 0.5261 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 0.4643 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -1.0563 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8653 -1.9386 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 0.2753 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 -1.0684 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -3.8304 -1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -4.3370 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -2.7803 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -2.5411 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -3.7723 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 -2.3466 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 2.4571 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 2.6688 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -1.0848 -1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0838 1.3164 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 1.4594 -2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 0.4129 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.1204 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 1.7741 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 4.0544 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9273 3.0211 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 5.0323 -1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 3.4216 -2.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 4.1112 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 26 2 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 60224511 > 1.4 > 1 71 68 47 83 89 59 49 32 55 46 25 92 7 87 31 66 84 40 67 75 36 41 74 43 69 57 26 76 50 90 44 27 64 17 81 73 62 23 18 9 61 53 70 34 56 16 39 88 65 45 72 5 82 28 42 24 60 19 51 86 10 48 15 77 79 38 8 6 91 52 58 78 12 2 85 63 37 11 14 20 21 22 35 4 3 54 30 80 13 33 29 > 32 1 -0.33 12 0.3 13 0.57 14 0.29 15 0.1 16 0.09 17 0.54 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.3 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 4 -0.73 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 54 0.15 55 0.15 56 0.15 > 10.2 > 6 1 2 acceptor 1 3 acceptor 1 4 donor 6 15 16 18 20 22 23 rings 6 19 21 24 26 27 28 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0396F3FF00000001 > 80.641 > 30.447 > 10190206 1 17974601231914171036 10670039 82 18412830153437928670 11513181 2 17986664870845079103 11621639 254 17826550857189005084 12522641 33 17903076639165919421 12553582 1 18339630261038652359 12788726 201 18412547634783820850 13122387 1 16972511440415589291 13402501 40 18337673125867357015 1361 2 17256236052313700217 13631057 29 18412262848065870428 14114206 34 18266441265103541935 14117953 113 17112399027557101054 14251757 5 18411138051938787965 14279260 333 18339641132419368342 14363568 33 17831592233469802867 14840074 17 18337408083867537625 15001296 14 18408322215471193472 15210252 30 17754455978296821476 17138139 8 17912608411980533533 24893992 56 18339082705535585471 3027735 51 18340488876662017299 338550 245 18264212413447811716 463206 1 18267019643007277243 7226269 152 18338233898831080262 > 578.96 10.02 5.9 1.51 5.09 0.11 -0.25 1.67 2.41 -5.76 -0.68 -0.23 -0.69 -0.36 > 1198.458 > 331.5 > 2 5 10 $$$$