69023863 -OEChem-03302402463D 51 54 0 0 0 0 0 0 0999 V2000 -0.0055 3.0915 0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -1.9744 1.1157 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -1.2926 -0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 0.0868 0.1429 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 1.2251 0.7195 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 -1.8855 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -0.4006 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 -2.3442 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5222 -2.3127 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 -0.2166 -2.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 0.4012 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 -0.6977 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 1.5098 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -0.2231 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 2.0304 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 1.8693 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 1.0284 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 1.5166 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 0.7965 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -0.2747 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 1.1943 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 -0.9180 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -0.5287 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4960 0.5255 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 -2.2067 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -2.5579 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9685 -3.3185 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4819 -1.6971 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 -1.5683 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 -3.2610 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 -0.6142 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 -0.7809 -2.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 0.8231 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1846 0.0111 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 0.4080 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2626 1.4435 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -0.6124 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 -1.7617 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5779 2.1414 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.7075 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -0.7915 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 -0.4286 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 1.9914 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4004 3.0794 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 0.0585 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 2.4956 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 -0.6079 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0399 2.0275 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 0.8290 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6577 -3.2298 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -2.1074 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 3 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 69023863 > 0.8 > 1 100 124 54 121 52 81 57 84 111 138 49 136 91 128 99 103 60 114 123 44 74 109 126 48 55 80 104 77 113 120 129 36 89 47 137 117 79 18 88 125 85 73 35 58 25 131 132 130 12 102 66 15 41 22 122 119 19 4 112 75 69 78 65 40 64 21 6 70 45 31 98 101 26 83 97 96 17 8 90 51 127 93 61 86 105 3 63 133 94 134 24 10 76 2 110 59 68 27 71 139 118 62 30 14 38 82 92 67 23 39 53 46 7 106 115 108 33 56 5 72 95 50 37 116 107 20 43 11 42 29 135 13 87 28 16 32 9 34 > 33 1 -0.57 12 0.27 13 0.27 14 0.3 15 0.3 16 0.62 17 -0.14 18 -0.18 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.56 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 -0.19 7 0.37 8 -0.2 9 -0.2 > 7.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 7 10 11 hydrophobe 5 2 3 22 23 25 rings 6 19 20 21 22 23 24 rings 6 4 5 12 13 14 15 rings > 25 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 041D387700000001 > 82.0255 > 40.751 > 10 15 10375870801258957053 10554248 39 11242515778766759432 10595046 47 18335427889270186700 10622 236 17898839163795053402 10693767 8 17895469212512155586 10753850 27 18343018904119514232 11135609 99 18410854374514818638 11524674 6 16917069984372845735 117089 54 17319027418173830115 11809386 21 18412545375515232081 11963148 33 18343297063704441094 12166972 35 18113903787841597884 12390115 104 11819281018429099089 12661589 4 18264199386680732274 12760667 363 18273214218677296323 13533116 47 18339363079866362944 1361 4 18266179615728095407 13668630 136 18411140221351278038 13685833 64 18272934950643810888 13782708 43 18188205524347010803 13862211 1 18202561804488782359 13955234 65 17841991392734108993 14123256 34 18202289104172468414 14211702 104 18200601298047695654 14251752 14 18334853875412250749 14251764 30 18334010635750206679 14347332 77 18410573981136480965 15183329 4 17967248676344638420 15188451 53 17489862718029229668 15348495 7 13614519688057250079 15510800 12 18059588962050759062 15519825 34 14548160126345321279 15728490 51 18271520988388181798 17134984 74 17603585266189084826 17857418 61 18411981326271488488 18222031 100 17917997187356726544 19958102 18 17894905274067239995 20028762 73 18339359670185049954 20281389 69 8646769993080807252 20398071 356 18343026574936886247 21033648 29 13624108547008175564 21196832 93 17970638595374406562 21267235 1 18413394249999489779 21682296 61 18340771559142067235 22061861 79 18040713679647048246 22122407 14 10519688034300055886 23198884 109 16588022407628700701 23522609 53 18052574129099674489 23559900 14 18339917242417157489 249999 5 17772461533411333840 270888 7 8574717892353523627 2748736 6 8069758368525648087 2767999 5 11602813627386083751 2838139 119 14273724170861001653 3004659 81 18187080655215988394 312425 54 14836411341003204031 329604 57 18410295821773919262 3383291 50 18412541041582721795 3472631 163 10665235843403902018 351380 3 18201440302385675767 373842 8 18341051813758008358 4015057 19 17895488006555884280 4098825 35 17749387031918420269 4107672 100 17894343355723440053 439807 62 18334860541306859083 44249763 50 13551762905986568568 46194498 28 17313945375679851252 465052 167 18201723976733873268 5104073 3 17775289386790902929 531348 171 18041837295095746781 5364581 5 12031497831084618435 5470011 282 17894635906449888815 559249 180 18271524204881226401 5718773 13 18413106135272709018 59682541 52 15430302617093128506 6327066 14 8358266925735498931 636775 72 8213267726264740606 6608658 132 14345780665856936895 7808743 9 8430310229837367176 7970288 3 18412823581837395826 86090 222 16056063297669889268 8863177 126 18196655314055883219 96874 4 18261665970852805970 999808 66 18260839241282645235 > 486.92 20.45 2.66 1.25 7.48 0.07 0.46 15.25 4 -0.74 -0.81 -0.18 -0.03 -0.82 > 1042.144 > 270.3 > 2 5 10 $$$$