51750915 -OEChem-04232405233D 66 69 0 1 0 0 0 0 0999 V2000 -0.3472 -1.5269 1.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 0.8010 1.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -3.2459 -1.1375 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 3.2123 0.6962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 -1.1225 0.1899 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -0.3919 -0.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 1.1507 0.1117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 -1.7398 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -0.7388 2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 -2.3597 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 0.3134 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3726 -1.3049 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 -0.3276 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -0.3170 -0.7202 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9334 -1.0674 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 0.0294 0.7846 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7655 0.1657 2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 0.1877 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 1.1121 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 1.6644 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -1.1083 -1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 2.1379 0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 1.7861 -2.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 1.7571 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 -2.5793 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 3.1051 -2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6202 3.0761 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 3.7500 -0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 1.1163 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -3.4378 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 5.1604 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -4.7138 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -4.5440 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 -2.5462 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1911 -1.2853 2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -0.2395 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -3.0015 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 -3.0037 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 0.9680 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 0.9498 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2492 -1.8008 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8913 -0.7530 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4462 -0.8569 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4515 0.4522 0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 -0.6753 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4712 -0.8776 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -0.9061 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 -0.2371 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 -0.3605 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 2.1833 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 1.8598 3.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -0.9846 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -0.6898 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 1.2420 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 1.2765 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0804 3.6361 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 3.5676 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 1.7247 -4.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 0.1552 -3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 0.9935 -3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 -3.1793 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 5.3629 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 5.8497 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 5.3686 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -5.6410 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -5.2108 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 45 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 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 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 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 17 49 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 30 2 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 51750915 > 1 > 1 79 157 132 89 34 90 146 68 31 2 74 149 117 19 62 143 25 126 65 87 91 17 105 77 42 80 120 112 54 145 129 28 84 18 95 119 101 81 3 114 98 50 116 85 154 36 45 123 24 55 155 58 72 140 106 136 92 99 111 69 124 156 137 110 131 12 26 109 22 29 71 11 75 30 64 103 43 104 57 33 6 113 70 100 59 153 151 20 4 21 49 94 16 40 63 39 107 67 152 115 118 60 139 47 46 96 128 108 97 130 5 147 8 53 9 122 125 27 150 61 51 138 48 56 102 14 38 133 78 66 44 82 35 121 86 141 134 142 7 52 76 23 88 10 15 37 32 83 148 135 144 93 127 41 13 73 > 35 1 -0.57 14 0.5 15 0.57 16 0.36 18 0.57 19 -0.14 2 -0.57 20 0.06 21 0.48 22 0.57 23 -0.14 24 -0.15 25 -0.04 26 -0.15 27 -0.15 28 -0.14 29 0.14 3 -0.28 30 -0.15 31 0.14 32 -0.15 33 -0.01 4 -0.57 45 0.37 5 -0.73 54 0.37 55 0.15 56 0.15 57 0.15 6 -0.66 61 0.15 65 0.15 66 0.15 7 -0.73 8 0.3 > 11 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 3 25 30 32 33 rings 5 7 16 17 20 22 rings 6 19 23 24 26 27 28 rings 6 8 9 10 11 12 13 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 0315A80300000001 > 77.6514 > 50.752 > 10032420 55 18118421543961620958 10165383 225 18129388253799607440 11297750 10 18119814612039631119 11578080 2 18122077403159429796 11763715 3 16154268296086544636 12160290 23 17532937087170328165 12422481 6 18333723641429257931 12788726 201 17968108511860580277 12988421 55 17485893567505959442 13149001 5 17690835670890711870 133893 2 17486745538477650558 13583140 156 18056476145320113294 13692114 37 17686611352398260029 13757389 114 17837504311924666860 140371 6 18261690254370459057 14790565 3 18126852835145661480 14840074 17 18117558654982245100 15238133 3 16660646220522782779 15420108 30 17761218017150889101 15775530 1 18193831553083087478 17980427 23 18195813088433447001 1813 80 17967825954889396295 18365409 1 17555731367669184575 20600515 1 17531532095719246067 20739085 24 18193559089064178453 20775438 99 17905854056511657125 21033648 29 17843400940886074547 21639891 77 17687473364460021978 229495 10 18059846230105868639 23419403 2 18126565609191592046 23557571 272 18113338578824912839 23559900 14 18267028262515601247 244849 19 18053651491427168874 3380486 145 18337938100107016615 350125 39 18342462530494440838 469060 322 17984389049273486157 5171179 24 18196370308394632499 552612 73 18267875986429249716 6004065 56 18193264429144465823 613672 6 18260275166047402531 621550 34 18412824694175318586 7288768 16 16913947482623076530 7399639 24 18412537726225606178 81228 2 17968952872555606717 9658208 31 17684932397536023725 9981440 41 17695296557411222000 > 640.7 9.11 6.05 2.39 5 0.15 0.41 -1.58 -5.66 -1.83 2.96 -0.57 1.04 4.2 > 1369.987 > 354.4 > 2 5 10 $$$$