69111691 -OEChem-04262412353D 44 45 0 0 0 0 0 0 0999 V2000 -1.1662 0.0259 -0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 3.2502 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7043 -2.6595 0.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 2.3859 0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4440 0.5910 1.2164 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6634 0.5244 2.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3428 -0.3361 0.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 0.3474 1.3907 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9564 -0.2270 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 1.0209 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -0.0572 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 -1.2025 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 -0.9041 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.1058 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -1.3900 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 -1.3052 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -0.4217 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9531 -1.1089 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 -1.5034 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 -0.1438 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5925 -1.1730 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 2.2551 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3094 -0.8313 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 -0.3486 -0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -2.4106 0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 4.5163 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -1.7617 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 -1.8220 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 2.0651 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5845 -2.3928 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -2.2488 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 0.5406 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6093 -0.2696 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -1.4821 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9051 -0.6094 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7236 -0.5276 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7787 -0.9904 -2.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1163 -0.1431 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 -2.9863 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5120 -2.1290 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3609 -3.0660 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2607 4.9237 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 4.4102 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 5.2012 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 32 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 69111691 > 1 > 1 10 41 93 21 134 66 117 49 108 55 97 103 13 56 86 116 67 95 111 24 69 72 81 58 132 40 38 110 127 100 62 35 32 92 20 27 4 114 85 128 99 22 113 122 107 8 71 136 121 118 26 133 63 53 120 91 61 112 18 31 75 47 39 60 15 84 30 124 131 48 96 6 57 87 2 126 5 83 109 52 70 78 37 42 44 123 7 90 102 16 135 115 59 79 65 82 125 25 104 51 43 64 45 23 9 3 73 54 34 68 98 80 29 129 33 130 106 11 137 94 76 77 28 105 12 19 89 74 101 88 50 17 119 36 14 46 > 33 1 -0.36 10 0.09 11 0.08 12 0.42 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.43 20 0.13 21 0.06 22 0.63 23 -0.15 24 -0.15 26 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 37 0.15 38 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 > 9 > 10 1 1 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 13 17 18 20 23 24 rings 6 9 10 11 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 041E8F8B00000001 > 86.6828 > 50.829 > 10411042 1 18337102360085657102 10763959 59 18187916279204639773 11315181 36 17775557655254698575 11331351 85 17988364750555365356 11475781 23 14548470076833728769 11545043 162 17022902346205849263 12107183 9 18343303634992957339 12166972 35 18272082803763700000 12236239 1 17989202668330391095 12616971 3 18343866632391128255 13073987 5 18200028598565724951 13167372 99 18201442458823489233 13540713 5 18127966614633507646 13590594 115 18335983069379907960 13673619 4 17822292349415965454 14170010 4 18409721890274898284 14251764 18 18131630088524372126 14739800 52 17273401997087075008 14849402 71 18336831987167481004 15021287 119 18411700959132680521 15081414 286 18114461278892164285 15183329 4 18131070441695843807 15238133 3 17346602971564063825 15348495 7 18113906013209533699 15419008 47 17531240634611432468 15461852 350 15123496022271209285 15475509 8 18129960983367279254 1577012 14 18059859501945287677 16992787 43 18334303102434918940 17844677 252 18335136493029428621 20612939 158 18410567431057738101 21033648 29 17313371349643615567 21792961 116 17895468108663348686 2297311 6 15791734084003223887 2303208 19 17385442128687790417 23081809 10 18060134388347052047 23522609 53 18199771248051524984 23559900 14 18335692901610416730 24771293 8 18200299023150466712 249057 25 17988922310408895085 25147074 1 18131073757131326257 3004659 81 17917720118704855340 3178227 256 18187369813789478266 397830 11 17677902412392895819 5104073 3 18340485685454227179 5219985 9 18340200805343475050 57724786 102 18336550516295606317 6058803 2 17984130732765704150 90127 26 17749377192396297533 > 489.89 19.4 3.22 1.34 9.95 4.41 -0.21 -7.35 -5.04 -8.17 0.67 3.45 0.05 -2.34 > 1038.132 > 273.5 > 2 5 10 $$$$