13084799 -OEChem-10012103323D 51 54 0 1 0 0 0 0 0999 V2000 -2.3684 0.0895 -0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 -0.4214 1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5981 1.9235 1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 1.0949 -1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 1.9667 1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -0.4596 -3.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 1.3496 1.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 -2.2971 -0.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 3.2383 0.8185 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3793 2.0704 -0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8219 0.8667 0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5529 1.1656 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5113 0.7143 1.4434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5625 0.1470 -1.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6176 -0.3130 0.7492 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1558 0.5109 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -1.2975 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.9067 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -1.8596 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -2.6375 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2086 0.5144 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -3.5883 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 0.9128 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -3.2032 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4675 -0.0399 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 -1.4610 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 2.2565 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -5.0198 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 0.3510 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 2.6417 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 1.6910 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4210 -0.0471 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 2.1879 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7027 0.4443 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 -0.8572 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -1.2794 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 1.4862 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 0.5231 -3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 2.7330 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 1.4995 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 1.8230 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -2.9589 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4816 -0.4695 -2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -3.9545 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -5.2133 -0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -5.6866 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -5.2804 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 -0.3815 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 3.6824 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 4.0935 0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8673 1.2866 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 26 2 0 0 0 0 9 27 1 0 0 0 0 9 50 1 0 0 0 0 10 31 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 27 30 2 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 M END > 13084799 > 0.8 > 1 134 108 125 128 111 73 122 162 2 112 157 43 65 138 117 98 37 116 48 106 148 142 78 164 133 160 165 104 85 88 79 110 74 63 92 124 96 49 102 127 141 60 163 21 10 83 71 149 126 161 42 8 101 31 23 11 66 17 91 53 16 132 29 121 39 146 51 114 100 150 68 26 139 4 62 56 12 45 159 145 158 36 52 118 38 70 18 94 40 44 7 19 46 77 109 151 5 61 137 103 153 113 105 35 84 93 32 6 82 59 155 3 90 140 22 14 87 55 54 72 81 58 41 25 154 24 64 75 50 9 152 34 67 80 13 89 135 47 76 123 115 57 147 69 129 131 136 15 144 99 28 120 33 86 107 97 27 156 143 130 119 30 20 95 > 41 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.09 19 0.09 2 -0.36 20 -0.15 21 0.4 22 -0.14 23 0.09 24 -0.15 25 0.09 26 0.4 27 0.08 28 0.14 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.4 44 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 6 -0.68 7 -0.57 8 -0.57 9 -0.53 > 4.2 > 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 18 19 20 22 24 rings 6 18 19 21 23 25 26 rings 6 23 25 27 29 30 31 rings > 31 > 0 > 5 > 0 > 0 > 0 > 1 > 12 > 00C7A87F00000001 > 104.2677 > 91.479 > 10165383 225 18261120689671568837 10411042 1 17545330670169484962 105312 117 18261954162841174140 1100329 8 18410017603105924442 11578080 2 18114473352936315710 11725454 13 17748823007864673851 11796584 16 14261343622761287703 12730499 353 18333735680818973667 12769317 202 18410008814863637312 12788726 201 17131001870935486873 12969540 114 18334851740523009956 13642711 20 18340218379448129558 13782708 43 17604724248556067043 13911987 19 18408327700097282220 14790565 3 18339658736846411744 15444296 8 16398877498280147303 19319366 153 18271524200333038707 20511986 3 17703213027866674233 21033648 144 18186805764202713259 21033648 29 17240771640517766401 21279426 13 18340786909449836598 22122407 14 18052554175203486929 22393880 68 17131547336177219996 22907989 373 17689150531961118382 23559900 14 18271539684496794350 238 59 18044909338846523319 335352 9 18411149022208609918 3380486 145 17328877998042982459 350125 39 18194133029606821635 469060 322 16660919019354851967 474 4 18411697664755517283 5252454 2 18114741637588015372 574716 61 18130777958739221293 59755656 520 18410579525669832010 633830 44 18342460296504895991 > 579.27 11.29 4.3 1.78 0.76 5.12 -1.42 -11.03 -3.07 -2.36 0.83 2.73 -0.53 0.05 > 1282.739 > 306.5 > 2 5 10 $$$$