35715281 -OEChem-04232405443D 60 63 0 1 0 0 0 0 0999 V2000 1.8562 1.8725 -0.2334 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1982 -0.5305 -0.9007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 2.2821 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 1.6067 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -2.4368 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 -2.9066 -0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 0.4286 2.0440 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4179 0.5871 -0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 0.0789 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 -1.1715 0.1658 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8108 1.2667 -0.0409 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1679 -0.1874 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0115 -0.9951 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6841 1.4189 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 -0.8422 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 1.5543 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 -2.6171 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 2.2136 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 1.0741 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 0.2562 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 0.3313 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -0.0179 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9405 -0.6654 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -0.6563 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 1.3547 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 2.3004 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4049 -0.1741 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 0.4832 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -2.0797 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 -3.8288 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 -1.2463 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -1.5982 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 2.4105 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6369 1.2344 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -1.4731 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -1.1000 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6603 1.5117 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 2.5717 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 0.5223 3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 0.6666 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 -3.3255 0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -2.7724 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 -2.8740 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 3.2591 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 2.0057 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 2.1062 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -0.8928 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -1.5600 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -0.9872 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 3.1185 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6698 2.7364 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1909 0.5230 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -0.2402 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6268 -1.1600 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 1.2574 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 -0.4564 2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 0.7848 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 -3.9394 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -4.3883 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5208 -4.2103 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 12 2 0 0 0 0 3 19 2 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 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 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M CHG 1 7 1 M END > 35715281 > 0.8 > 2 135 123 25 84 90 142 39 93 68 67 109 138 15 75 119 34 107 108 139 82 86 106 113 114 88 94 115 59 143 98 10 89 116 74 72 79 112 87 136 73 126 95 36 63 117 51 102 133 92 57 129 128 20 62 50 100 38 48 12 118 58 27 37 29 91 125 55 66 69 127 21 78 132 120 26 22 103 99 65 140 83 121 45 24 96 141 77 85 28 71 13 47 64 124 4 60 104 130 49 35 42 11 46 5 122 137 97 105 110 131 76 101 1 30 7 33 31 44 43 53 16 111 41 56 40 23 17 19 6 8 3 70 18 54 81 9 134 80 14 61 32 52 > 29 1 -0.08 10 0.06 11 0.06 12 0.45 13 0.5 14 0.5 15 0.3 16 0.3 19 0.69 2 -0.57 20 0.1 21 0.28 22 -0.18 23 0.18 24 -0.09 25 -0.14 26 0.46 29 0.81 3 -0.57 30 0.28 39 0.45 4 -0.56 40 0.45 47 0.37 5 -0.43 6 -0.57 7 -0.91 8 -0.66 9 -0.49 > 7 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 3 21 27 28 hydrophobe 5 1 20 22 24 25 rings 6 4 21 22 23 25 26 rings 6 7 10 11 12 13 14 rings 6 8 10 11 12 15 16 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0220F8D100000002 > 94.9369 > 62.662 > 10835480 77 18336821979846183045 10864689 126 18194408796899043638 10906281 52 18187664499985169428 11135926 11 18335412427039384967 11315181 36 18059856177709477689 11421498 54 17274827900501448578 11488393 25 17985842436500995006 11578080 2 16735213917100569502 11719270 70 18411411800696932166 12107183 9 17623580744043654737 12236239 1 17704354342474120764 12422481 6 18334289860412227070 12516196 113 18131347518494739241 12596602 18 17346598564816835219 13402501 40 18335139816748396874 13583140 156 18202280334134333373 13631057 29 18129376159214218231 13692114 37 18129084796795777718 14790565 3 18337959003559884668 14849402 71 18128537249048942640 15183329 4 17967809453419362600 15361156 5 17967824859245695821 15788980 27 17748826336427372020 17093844 174 18334572451838049481 17844677 252 18408890650182994852 17913733 40 18272366456367814250 17980427 23 17313393360776020823 18681886 176 18335978766160014752 18927931 339 17748830717684222101 20028762 73 18343300401157130862 20511986 3 18059000710296673205 21033648 144 18337104558855744727 21033648 29 18339912818616641024 21197605 99 18268151031708497854 21236236 1 18410575132108536551 21623969 137 18335991916869366050 23522609 53 18044122161868711732 23559900 14 18411129260600331417 32027 91 18053386491792740094 335352 9 18410856573764310710 338550 245 18334860571265830374 350125 39 18408884032239284740 3633792 109 18339635639171299965 3680242 22 18335416829887259042 38695281 34 18131632283717170574 392239 28 18411706490966123056 4073 2 18040720307039983978 4093350 32 17274548615720604031 4340502 62 18342172259440285558 4403749 210 18337098081670703656 474229 33 18409166640749705766 5104073 3 18336270037745982155 59755656 215 18410577258660517990 9995097 60 18409728435119586748 > 576.95 17.33 3.09 1.15 7.83 2.27 -0.67 -4.35 -1.93 -0.5 0.31 -0.68 -0.1 0.4 > 1223.156 > 326 > 2 5 10 $$$$