53383100 -OEChem-05042419383D 44 46 0 0 0 0 0 0 0999 V2000 2.9889 -2.6477 -0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -1.1130 2.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -1.7621 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7619 -1.0233 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -2.0227 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 -0.0448 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -2.7295 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -0.7879 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -0.2710 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 0.3052 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -1.8403 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 -0.4455 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 1.5904 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.8211 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 0.0891 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 2.1250 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 0.4605 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9815 1.3745 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 0.7173 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1883 1.4139 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4138 1.9277 -1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5291 2.6243 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 2.8812 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -1.6019 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 -2.7692 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4418 -1.4926 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 0.6115 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 0.5944 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -3.3554 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -3.3866 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 -0.0671 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -1.3483 1.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 0.5209 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1869 -0.9484 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 -1.4490 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 2.1914 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 -0.4954 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 3.1266 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 1.7909 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.0009 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4991 1.2337 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 2.1282 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 3.3671 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 3.8238 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 53383100 > 0.8 > 1 24 10 51 47 80 97 95 82 5 34 87 79 57 89 49 23 27 94 65 73 58 84 21 86 32 15 54 68 92 25 39 53 96 85 63 83 70 71 42 76 88 90 93 17 37 38 55 41 3 60 6 9 91 7 31 67 74 59 66 13 44 69 18 22 28 62 98 78 99 45 35 40 56 11 20 72 81 29 36 16 48 50 61 14 64 52 4 46 12 77 75 26 2 19 8 33 43 30 > 30 1 -0.57 10 -0.14 11 0.63 12 -0.15 13 -0.15 14 0.48 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.66 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 7 0.3 8 0.3 9 0.14 > 6.2 > 5 1 1 acceptor 1 2 acceptor 6 10 12 13 15 16 18 rings 6 17 19 20 21 22 23 rings 6 3 4 5 6 7 8 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032E8FBC00000001 > 52.4428 > 25.374 > 10670039 82 18200884980173470077 11135609 201 18196933490027920304 11640471 11 18263636437312320542 11720765 8 17345770573191253004 11796584 16 11959721656162004661 12403259 118 18264194825857609633 12422481 6 18041542664402307772 12616971 3 18339913832144240539 12633257 1 16009308837504317356 12788726 201 17275114907137853329 12895837 130 17770779323559835876 12925494 130 18120651323952850253 13398642 44 17678471971769048052 13583140 156 17169811311597261999 13965767 371 18262221310076153444 14251764 30 11387459921933958904 14251764 75 17971484145860595076 14347332 77 8430308014667801681 14790565 3 18343586244073201313 14848178 5 7925636574805765701 14849402 71 18259987050945691890 14950920 106 17604143727790606593 15163728 17 18265062508183122094 15183329 4 8214141859646481059 15188451 53 12757421795920855033 15342168 16 18409449206468508407 15475509 8 18340492150197639406 17349148 13 12252187342640360729 17810953 82 18410576154152588484 17844677 252 18265338318055848761 17980427 23 18055039234685307354 18222031 100 12612756787485230635 18785283 64 18337952268671836942 19377110 9 18336265743132054931 20567600 9 18340783550010171996 21120745 212 17770210876427733583 22149856 69 18131360696366916651 235170 7 14764333960082669225 23559900 14 18128540370735617287 23622692 118 9511196148240561146 245318 6 17897460590461254645 3472631 163 18201438150575873396 34797466 226 14979661235477660643 38570 142 17896619430301866260 44062 13 10231496089773970259 474 4 18259982690936740362 5104073 3 18259707792066747995 513532 50 18130795551436910380 56616090 278 18113337501379114570 5951187 136 17917435379938783912 59682541 52 11887672815589581945 6034566 193 17973459967986319092 633830 44 18340763754643347087 76465 3 8574717901059717031 7808743 9 18271239546663446626 960060 61 11887951072785974585 > 456.61 13.31 3.14 1.38 13.37 0.03 0 -9.88 2.08 -2.97 -0.41 -0.87 -0.07 -1.82 > 975.756 > 249.7 > 2 5 10 $$$$