70150563 -OEChem-05052419363D 77 81 0 1 0 0 0 0 0999 V2000 -4.6402 2.7350 -1.1215 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 0.6141 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -1.8109 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 4.0195 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 -1.6230 0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 -0.7205 2.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1158 2.0846 -0.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3006 -5.0885 -0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -3.2306 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1255 2.7161 0.4182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 0.6770 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -3.9260 1.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 1.8722 0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3509 1.7238 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 -0.6956 -0.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7785 0.5330 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4844 2.9365 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 1.4888 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 0.4112 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 -0.6145 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 -1.0292 -1.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4857 2.8356 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 1.7421 -2.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9207 4.4521 -1.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 3.7392 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 1.6388 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 2.9613 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -2.2693 -1.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 3.3490 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 2.3834 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.6893 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 1.0512 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -2.9041 2.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 2.7174 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 0.1126 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7965 1.7533 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4035 0.4514 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 -4.0082 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -5.2922 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -4.0672 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 -6.5409 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6666 -5.4894 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0637 2.5083 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -0.5455 -0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 -0.2373 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 -1.2653 -2.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7135 3.3951 0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 1.8362 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9755 3.3390 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7984 0.7852 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 1.6472 -2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 2.2851 -3.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 4.4241 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0368 5.0189 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 5.0039 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 4.1225 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 4.5431 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -3.1104 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 -2.5961 -2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -2.0745 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 4.3763 0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -3.3382 3.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -2.5849 2.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 3.7369 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -0.9149 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 -0.3098 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5722 -4.6247 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2047 3.0281 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -4.2914 -2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -3.1912 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -3.7607 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 -6.7633 -2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 -7.4123 -1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -6.4203 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -5.9252 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -6.1687 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -4.5696 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 17 2 0 0 0 0 5 20 2 0 0 0 0 6 31 2 0 0 0 0 7 36 1 0 0 0 0 7 68 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 38 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 32 2 0 0 0 0 12 33 1 0 0 0 0 12 38 1 0 0 0 0 12 67 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 44 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 32 35 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 37 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 66 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > 70150563 > 1.2 > 1 103 146 73 150 122 55 157 35 63 53 82 15 141 120 140 100 3 132 60 89 21 156 105 87 128 92 18 26 12 76 135 43 52 115 158 40 124 78 101 144 148 69 153 42 61 108 64 123 48 127 77 41 114 59 72 125 6 4 31 129 117 66 34 143 84 110 113 33 7 47 67 8 14 111 20 99 49 13 112 147 90 9 17 56 91 98 130 62 155 81 68 116 57 133 106 152 131 74 70 138 38 96 85 104 119 58 107 136 30 137 126 109 23 86 37 75 54 29 24 51 71 65 121 151 134 16 27 154 45 11 142 5 102 28 25 10 97 88 149 50 2 19 44 36 93 22 80 39 118 95 83 32 139 46 94 145 79 > 43 1 0.32 10 -0.47 11 -0.62 12 -0.73 13 0.34 14 -0.12 15 0.48 16 -0.14 17 0.62 18 0.08 19 -0.15 2 -0.43 20 0.66 22 -0.08 23 -0.08 24 -0.08 25 0.44 26 0.34 27 -0.14 29 -0.15 3 -0.43 31 0.66 32 0.31 33 0.36 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.78 39 0.28 4 -0.57 44 0.15 5 -0.57 6 -0.57 61 0.15 64 0.15 65 0.15 66 0.15 67 0.37 68 0.45 7 -0.53 8 -0.43 9 -0.57 > 9.8 > 14 1 11 acceptor 1 12 donor 1 28 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 acceptor 4 39 40 41 42 hydrophobe 5 10 18 25 26 27 rings 6 10 14 16 17 18 19 rings 6 11 26 27 29 30 32 rings 6 2 13 14 15 16 20 rings 6 30 32 34 35 36 37 rings > 42 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 042E69A300000001 > 121.7535 > 71.288 > 10290309 65 18410579470109713128 10483366 6 17981034529872139967 10653451 467 18045514251522438131 10675989 125 17974565789089948772 10864689 126 18410581687209448444 10940486 97 18044945807947161996 1100329 8 17258225068500226601 11135926 11 18338797806261807468 11285246 1 17550919904543066831 11513181 2 18342740694162623678 14040222 220 18191881226051700348 14659021 117 17981309407350763408 14725015 67 18123469650999855139 15320467 1 18196094571953178086 15361156 5 18047195425532176172 15400415 2 18411421743704932616 15439362 3 17974846173308827965 15927050 60 18411413978456010125 15968369 26 18265057938507146422 16067689 302 18337390441049272653 16993438 75 18191869131423969290 17627616 140 18265330616578087238 19311894 1 17979634868954993698 21133410 171 16973027601703085866 21133665 82 18334579067010643546 3383291 50 18196369445048203546 354706 109 18268972341456854888 4073 2 18261958565679356304 4403749 210 18338512075684896792 45266715 3 18337946788641272733 5080951 261 17826205649334564536 5085150 59 18410280420532834322 5265222 85 18335710493454180716 6636735 143 17984112007552683328 6669772 16 18337112246615205965 > 820.66 13.24 8.88 1.72 12.12 14 0.03 -15.45 4.51 7.06 1.57 -1.83 1.6 2.15 > 1777.047 > 457.8 > 2 5 10 $$$$