46902870 -OEChem-04232413463D 67 71 0 1 0 0 0 0 0999 V2000 -8.3877 -0.1722 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5117 -2.1050 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 0.7359 -0.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 2.0245 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 2.3619 0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 1.0296 -0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 1.4423 1.3268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 1.3460 1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5480 -1.0540 0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2509 -0.3246 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5013 0.0500 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2755 -1.4683 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 0.2138 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6247 -0.8071 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1366 1.2640 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3441 -1.2237 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -1.1791 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.2373 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 0.3259 0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 0.3517 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 1.1859 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 2.0974 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -1.3083 -2.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9221 -0.6374 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 2.0717 -0.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 1.1806 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -0.1633 3.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 0.9139 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 0.8544 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5221 -0.4765 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1446 -0.6821 0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 -1.5017 -1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7355 -1.9130 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0813 -2.7325 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7038 -2.9382 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3411 -1.9398 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4616 0.5909 1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6087 -0.9521 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0624 0.7742 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2838 -0.8151 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 -2.1802 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4908 -0.6052 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2313 -0.0966 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4164 -1.6721 -1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2724 -1.7509 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5915 -0.3537 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 -1.6027 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 -1.8271 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -0.3137 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 2.7936 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -0.7471 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 -2.3586 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -0.9279 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 -0.8643 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 -1.6039 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 2.7537 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 0.7978 3.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 -0.8932 3.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -0.0419 3.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 0.6619 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 0.9814 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5327 1.6742 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1818 0.1090 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0071 -1.3554 -2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2212 -2.0728 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0562 -3.5310 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1639 -3.8965 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 8 2 0 0 0 0 7 26 1 0 0 0 0 9 10 1 0 0 0 0 9 12 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 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 23 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 46902870 > 1.2 > 1 45 105 43 151 83 103 157 118 82 44 149 99 80 135 71 109 42 160 120 87 154 165 17 23 56 53 133 33 115 60 117 116 153 66 49 144 16 107 36 106 128 114 34 138 167 104 97 24 20 74 93 61 79 67 11 85 73 19 123 37 127 108 15 96 76 112 47 166 122 101 48 68 159 51 102 58 31 32 130 54 111 124 12 129 131 137 26 164 163 18 125 132 41 126 162 100 81 91 9 25 146 139 27 86 155 13 134 28 29 77 38 8 90 98 141 46 21 150 156 52 121 89 22 152 64 70 69 143 92 94 119 3 113 148 57 147 161 5 142 40 62 6 2 88 110 65 59 84 50 10 55 14 158 7 63 78 72 4 35 145 75 30 95 136 39 140 > 41 1 -0.56 11 0.26 12 0.28 13 -0.33 14 0.28 15 0.17 16 0.28 17 0.18 18 0.05 19 -0.14 2 -0.56 20 -0.15 21 0.05 22 -0.15 24 0.14 25 -0.15 26 0.17 28 -0.3 29 0.4 3 0.31 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.42 49 0.15 5 -0.23 50 0.15 56 0.15 6 0.31 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.23 8 -0.42 9 0.28 > 10.2 > 9 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 27 hydrophobe 5 3 4 5 13 15 rings 5 6 7 8 26 28 rings 6 1 2 9 12 14 16 rings 6 18 19 20 21 22 25 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02CBAE5600000001 > 76.1382 > 45.677 > 10533779 1 11963977922305234606 10533779 47 16988297412355326231 11456790 92 16487259889399990435 11607047 74 18117284855840775460 11991303 11 15358276935168554002 12539765 74 11602816879046274528 13383665 225 14707482521873697495 14202775 3 18262523706271943787 150020 25 17313107475168635571 15183329 4 17313672547722033056 15419008 145 15410906132879216483 15461852 350 16660360373079402789 15604295 49 9943811067343166155 15773216 30 16443333227212574930 15840311 113 17676490600576563220 16991971 28 17894917338424529229 1754911 235 13406797730897861455 17899979 19 9439401341497662351 1818759 1 18260551134538370715 20105231 36 18260268577589149987 2026 5 18271244903126813302 20771845 171 14635143496367745128 20982279 24 17822870753242096843 21095086 128 18335421274798342035 21102433 48 17988638641205849423 21267235 1 18334858342278530237 21344244 181 18335141995078025426 21792934 111 12895078405729751824 21792961 116 18409442576015242013 22149856 69 13110965332121937356 22899556 105 18116997677263208546 23569917 315 18334019367509254258 23569943 247 17974007254990428610 23576562 1 14924527353814821367 3178227 256 15985103024620758076 3918712 181 8790588292539950934 437795 160 13542456588646462261 439807 62 18272371984138586374 4403749 210 10087628321895713301 45377200 153 18188777274757468523 4625314 4 17968380138893525573 5028188 123 18187933828989929540 54039377 194 18409167705806519799 57035037 87 9799690393876343035 6081469 158 18334574637722780348 6523845 18 17846775213818759147 9937071 3 18411418418787926282 > 678.66 34.49 2.5 1.77 30.28 0.51 0.81 29.73 -0.87 -2.92 -0.36 -0.87 0.56 1.47 > 1459.199 > 375.2 > 2 5 10 $$$$