51578765 -OEChem-04252405093D 52 53 0 1 0 0 0 0 0999 V2000 -2.3775 -3.0483 -0.0280 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 0.4855 -1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -1.3148 1.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 2.6913 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9469 1.6384 0.7229 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -0.9015 -0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 1.3511 0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -0.8504 -0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 -0.5676 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3084 0.4702 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 2.4009 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -1.5478 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 -1.7993 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -1.2523 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2445 1.9442 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 -1.8817 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3162 -1.3481 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -0.5747 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7090 1.4590 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -3.1442 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 0.7004 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -1.1029 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 1.4472 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8159 0.9190 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 -0.3560 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8263 3.1571 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9411 1.0254 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -0.1324 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -0.9023 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 3.2330 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 2.7510 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -2.3824 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 -0.6715 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 -2.5477 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -1.5386 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6824 -2.2686 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 1.2535 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 1.1358 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 2.7776 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7726 1.2023 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1615 0.5659 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5728 2.2357 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 -4.0890 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.0669 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 -2.0760 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 -0.8266 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 3.2574 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 2.5393 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 4.1614 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3463 0.1207 1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5716 0.8426 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7697 1.7360 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 51578765 > 1 > 4 88 106 86 59 80 123 84 33 146 140 38 117 77 79 101 71 26 85 21 126 61 11 124 10 54 112 47 110 16 97 116 96 35 45 43 139 69 90 64 127 119 73 75 104 122 103 145 144 56 32 118 128 31 91 23 94 18 25 141 107 12 99 19 108 14 137 51 24 39 109 135 100 22 92 143 129 65 55 105 50 121 95 30 138 76 3 17 28 36 1 57 120 78 81 58 8 62 115 52 134 98 15 60 87 34 40 27 44 42 102 37 49 6 68 7 74 20 114 41 66 70 9 63 5 53 93 13 82 83 136 131 29 46 111 132 89 125 2 130 113 72 133 48 142 67 > 30 1 -0.08 10 0.57 11 0.3 12 0.24 14 0.57 16 0.05 17 0.33 18 0.05 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 29 0.37 3 -0.57 37 0.37 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.36 6 -0.73 7 -0.73 8 -0.57 9 0.36 > 11 > 10 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 1 8 16 17 20 rings 6 18 21 22 23 24 25 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 0313078D00000004 > 68.0132 > 50.752 > 10 15 18333456430503303979 10369192 42 18131356302192892287 10554248 39 17489024860452442078 10930396 42 17531248375271400065 11135609 201 18412261710463571571 11409948 8 18337403725430742171 12596602 18 17095245787444447793 13668630 136 9079123245890639434 13726171 33 18265616485792613593 14251757 52 18342178869104849456 14598715 104 18059281184947158504 15183329 4 12967133795885025740 15419008 145 17968081016282096772 15519825 34 16661218073616453115 1577012 14 18343861130385515478 15778101 99 18341332292586402174 16126227 98 18342742927212580387 1768 4 18131362908126828945 18393751 57 18261681389954086363 18643901 69 9943813291914068755 19302320 297 18187368774845606124 20281389 69 18408323263548786446 21033648 29 18413108372470687378 21307412 95 10159686977270000065 21315764 119 12463566254115128649 21756936 100 18340482365175663639 24771293 8 18342179969075705277 25122255 55 8502377758366564480 2838139 119 18340196397683857727 44249763 50 17987509476643059510 504843 32 17489583510690381246 5104073 3 17822000983340815378 5219985 13 18413109463477108350 54039377 194 11241963768748869752 5470011 282 11743829301147798490 5718773 13 7925915863554153248 59682541 35 18261686926314085299 59682541 52 15697727999727408206 6327066 14 18343864416077565199 636775 72 18270677696871130016 636775 8 11458413610850406288 7808743 9 18410290328590336643 > 521.08 24.61 3.47 1.28 29.45 0.07 -0.01 22.83 9.96 -1.25 -0.84 -0.34 0.44 1.1 > 1066.466 > 304.7 > 2 5 10 $$$$