71305062 -OEChem-03292408243D 59 62 0 0 0 0 0 0 0999 V2000 3.1906 -3.1088 1.2949 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 -1.2123 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 -0.5048 0.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 0.8075 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7979 0.3412 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -2.6810 0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5523 -0.0466 -0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6118 0.2317 0.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 2.6460 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 1.2220 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 3.3268 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 2.8245 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 3.5752 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 0.1711 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9289 -0.9554 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 3.2943 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 -1.2882 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -2.3171 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -0.6436 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 -1.9267 -0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8368 -2.0913 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -0.4875 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 0.5769 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1899 -1.4048 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -0.1934 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 0.7240 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 -1.2577 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3416 0.1242 0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3715 -0.0481 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6374 0.1252 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 0.1766 2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7164 4.3733 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9184 2.8405 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 2.3855 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 2.3383 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 3.8834 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7291 3.5275 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 3.2607 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 4.6216 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 2.2701 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7419 3.7509 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3938 3.8566 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 -1.9258 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2132 -0.5823 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -2.5535 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -1.6969 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -3.6226 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 -2.8100 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 -2.6358 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 1.2977 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7346 -2.2381 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 1.5626 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -1.9938 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -1.7618 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0071 -0.1707 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5659 0.1777 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 0.5883 2.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9091 0.8187 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 -0.8243 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 21 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 10 2 0 0 0 0 5 14 1 0 0 0 0 5 19 2 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 25 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 28 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 71305062 > 0.8 > 1 129 18 123 101 39 54 107 53 71 42 56 130 105 93 136 131 19 72 61 76 37 112 125 97 90 36 20 111 133 80 55 69 49 59 108 113 7 29 41 135 118 62 121 60 77 82 43 134 45 124 4 119 109 10 51 115 34 92 126 3 86 127 85 73 52 21 106 94 78 67 103 38 120 84 100 83 87 27 128 99 57 14 17 81 25 132 48 35 96 46 64 79 75 22 65 40 23 8 104 13 116 58 68 26 91 15 70 63 24 102 122 31 16 11 89 88 2 50 110 114 6 95 5 98 44 12 30 47 9 66 28 74 117 32 33 > 35 1 -0.57 10 0.11 14 0.12 15 -0.24 17 0.26 18 0.71 19 0.3 2 -0.68 20 0.36 21 0.28 22 0.09 23 -0.15 24 -0.15 25 -0.02 26 -0.15 27 -0.15 28 0.01 29 -0.3 3 0.31 30 0.08 31 0.18 4 -0.71 47 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.73 7 0.33 8 -0.57 9 0.18 > 6.4 > 13 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 donor 3 7 8 28 cation 3 9 12 13 hydrophobe 5 3 4 10 14 15 rings 5 7 8 28 29 30 rings 6 22 23 24 25 26 27 rings 7 5 6 14 15 18 19 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0440076600000001 > 96.7694 > 66.027 > 10162869 55 18341033199928085383 10165383 225 18114747144116358884 10411042 1 18048310047356410122 10675989 125 18198902694195903248 10816530 90 18261959643932035812 11045977 3 18114184159365303371 11456790 92 18262518079236136257 11475781 23 14117251503513857249 12166972 35 17917710179965747312 12236239 1 17346594171266004607 12403259 415 17894900828981414845 12616971 3 18131343133733427029 13533116 47 18413103987599273877 13878862 14 18265592403952650021 13899415 154 18336271154653659078 14170010 4 18410851062519507076 14341114 176 18333733524296920069 14849402 71 18342738571900283208 14955137 171 18272654528509484054 15238133 3 17346605157934500289 15348495 7 17895199943663032187 15361156 5 17822302313824961991 15419008 47 17604143745118448589 15439362 3 18190747629928076764 15475509 35 16226588725069914944 15483637 11 18119804712562546405 16090146 7 17489602172228413591 17844677 252 18335702703005497645 18335252 114 18343576335451559965 18681886 176 18059848472237546266 1979834 28 18041278871922090629 21033648 144 18266163102032094773 21033648 29 17677312984246046301 21033650 10 15841013121428804923 21049683 271 18186526471412215932 21133410 127 17678729257780748229 21267235 1 18337954485465279158 21315759 40 17704067392031377391 21344244 78 18196913518715071162 21792961 116 18114466631249498462 21859007 373 16951387864163171623 22122407 14 18202014222535287689 221357 26 18408882906519756412 23559900 14 18187362172783740733 24771293 8 18199730592813591976 249057 25 17704076196830359361 249057 3 18342174470658035206 255183 451 17913776016031103854 3178227 256 18334577936695643170 335352 9 18410292510797707326 350125 39 18335138704314983172 394071 54 18410863135804776323 397830 11 17677341648952329025 4073 2 17967818292699792027 44555599 121 18272374132176551209 46194498 28 17603586331224897220 5104073 3 18263923396809489355 513532 50 16916789651609742416 59755656 215 18186801344449698895 9999458 23 18333729143873526462 > 596.34 17.43 3.58 1.46 28.67 2.25 -0.37 -1.61 0.36 -7.84 -0.63 0.5 0.6 0.14 > 1291.202 > 328.6 > 2 5 10 $$$$