14284598 -OEChem-10012102093D 54 57 0 1 0 0 0 0 0999 V2000 -2.2827 -1.4009 -0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 0.3377 0.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -4.1470 1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -5.2523 -2.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 3.1757 -2.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3373 2.4635 1.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5414 3.9859 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 0.7208 2.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6646 1.2558 0.8912 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4927 1.8705 -1.8132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -0.4950 1.4169 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7461 -0.7641 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9597 -1.8199 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -2.7251 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4952 0.5067 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -2.4742 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -3.8532 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -3.3156 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 0.9103 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0911 1.2689 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 -4.7002 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 -4.4290 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7788 2.4378 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2729 2.0791 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4669 0.6285 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 2.8430 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 0.8187 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 1.1059 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 1.3068 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 1.1844 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9534 1.6141 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4508 1.3741 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1159 1.8042 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3646 1.6841 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 0.0216 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -1.4529 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 -2.3328 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.6879 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -3.1016 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8964 0.3152 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 0.9668 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -5.5734 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -4.9588 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 0.6897 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 -4.9150 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 2.7437 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 1.8151 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 4.3803 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 1.1954 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3574 0.9417 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 1.7385 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 2.0499 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5306 1.0387 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2636 1.7491 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 23 1 0 0 0 0 5 46 1 0 0 0 0 6 24 1 0 0 0 0 6 47 1 0 0 0 0 7 26 1 0 0 0 0 7 48 1 0 0 0 0 8 25 2 0 0 0 0 9 32 1 0 0 0 0 9 53 1 0 0 0 0 10 34 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 M END > 14284598 > 0.8 > 1 134 109 113 152 150 132 88 119 85 82 24 23 57 124 10 100 77 104 46 13 70 110 69 127 71 12 64 106 153 11 96 114 17 97 141 79 108 34 78 74 25 148 130 147 133 101 3 131 65 92 35 102 145 135 83 138 59 29 18 118 28 128 157 37 21 66 4 89 149 8 19 54 80 42 112 27 55 146 39 136 33 107 61 41 91 93 75 143 72 31 105 5 68 98 111 123 63 120 51 125 9 60 32 48 139 73 121 117 22 126 62 58 87 116 52 144 20 44 151 2 156 115 137 155 16 94 15 129 103 81 14 95 76 142 47 158 53 50 30 122 90 140 86 7 43 45 6 38 99 49 26 36 84 67 56 154 40 > 50 1 -0.36 10 -0.53 11 0.28 12 0.42 13 0.14 14 -0.14 15 -0.14 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.71 26 0.08 27 -0.14 28 -0.18 29 0.03 3 -0.53 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.15 45 0.45 46 0.45 47 0.45 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.45 54 0.45 6 -0.53 7 -0.53 8 -0.57 9 -0.53 > 5.8 > 13 1 1 acceptor 1 10 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 1 9 donor 6 1 11 12 13 14 16 rings 6 14 16 17 18 21 22 rings 6 15 19 20 23 24 26 rings 6 29 30 31 32 33 34 rings > 34 > 2 > 0 > 1 > 0 > 0 > 1 > 990 > 00D9F73600000001 > 100.5095 > 66.019 > 10165383 225 18342178856711019353 10190108 129 18200028582203832103 10190206 1 18341037623617650495 10369192 42 18408610249449085941 105312 117 18413670227165068452 10673678 19 18267024951544319267 10675989 125 18126291839729186520 107951 10 18334866046954188714 11200772 48 18342742957293221144 11297750 10 17412455106410855491 11607047 403 18041288682149445627 11621639 307 17242181377855627196 11991303 11 18338803411309926702 12160290 23 17977632598040170907 13690498 29 17980771755187173758 14040221 310 17900835048531227404 14068700 675 11095883761367024824 14659021 117 17836627996952162874 14675019 173 17617096250008731107 14713325 29 18115311210349814107 14856354 85 17240769535456492160 15160629 57 18045494223625524626 15230672 131 18408887313947979862 15439362 3 18119524341280660497 15463212 79 18189884486749051850 19309040 13 16734701738794207332 19958102 18 18200588228008279958 20642791 178 18266722611379673587 21756936 100 17749385992104168992 24771750 20 18269278971698315639 25019877 29 18341624758452787887 3388396 114 17109043859451728180 3411729 13 18190741934542349113 3610482 184 17604723290978423540 4015057 19 16486691493254036448 4394409 98 18343861104984619840 44062 13 18126008402221225826 44249763 50 18267016344815694592 44802255 64 18336561502890229094 46194498 28 17834379143839450965 484985 159 17201102489222128786 497634 4 16082491274945337882 508706 21 18127700537752993214 5219985 13 18408041792735174500 5265222 85 18336834203201755264 58260988 587 18195821669857342945 6376802 90 17986659584072341552 6523845 18 18131071567430956329 6669772 16 18272375226216552151 > 641.01 15 6.45 2.19 24.44 9.6 0.25 -23.43 2.93 -6.06 3.54 0.23 0.6 -0.21 > 1417.528 > 340.7 > 2 5 10 $$$$