18278547 -OEChem-04162402483D 53 54 0 1 0 0 0 0 0999 V2000 -2.1058 1.6115 -0.1792 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 3.4279 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -1.2407 2.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.9089 -1.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 0.6498 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5881 1.6568 -1.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3457 -2.1416 2.8872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 -0.3901 -0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 2.0186 0.7997 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1753 1.4157 1.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.2243 -1.7634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 3.0121 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 2.2656 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 0.7724 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5277 -0.4518 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -0.7043 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 2.6700 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 0.3366 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 2.0316 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 0.9783 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 -1.9436 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -1.0623 -2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8031 -1.3452 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 -2.1001 -1.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 0.4700 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -3.2525 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -3.8049 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -2.9508 -1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 -2.1005 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 1.8560 -2.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 4.0331 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 3.0004 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4427 2.5918 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0565 3.0495 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8026 0.9002 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 2.9997 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.8139 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 1.2537 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 -1.7836 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 -2.2713 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 -2.7899 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 0.5852 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.9774 -3.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -1.3330 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -3.6464 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 -4.7112 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -2.9435 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -1.9407 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -3.1482 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -1.8485 3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 1.0824 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 1.8498 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7252 2.8317 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 20 2 0 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 7 23 2 0 0 0 0 8 25 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 18 25 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 18278547 > 1.2 > 1 78 77 109 136 33 13 161 97 31 172 169 137 75 34 110 90 44 49 145 121 23 148 150 123 144 8 166 95 51 52 40 92 99 86 2 25 171 151 67 165 101 15 103 11 160 79 125 18 133 5 167 111 113 62 174 73 163 26 104 114 7 93 170 156 173 127 143 134 17 168 69 65 83 43 105 48 74 66 45 102 107 71 146 20 12 47 108 89 3 50 115 175 32 124 155 38 152 117 149 70 135 122 39 46 76 55 154 54 140 61 35 162 68 131 159 88 153 158 96 94 16 157 27 120 106 64 57 24 85 128 36 59 6 118 22 28 116 129 91 60 21 82 119 41 58 139 30 84 112 80 4 42 87 100 130 72 63 164 138 81 126 10 141 19 147 14 29 56 132 142 9 37 98 53 > 35 1 -0.08 10 -0.49 11 -0.73 12 0.33 13 0.33 14 0.1 15 -0.09 16 -0.18 17 0.57 18 -0.05 19 0.27 2 -0.57 20 0.57 21 0.18 22 0.48 23 0.81 24 -0.04 25 0.81 26 -0.15 27 -0.15 28 -0.01 29 0.28 3 -0.43 30 0.28 35 0.37 4 -0.28 42 0.37 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.57 9 -0.81 > 13 > 10 1 10 donor 1 11 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 5 1 14 15 16 18 rings 5 4 24 26 27 28 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0116E89300000001 > 63.2531 > 50.748 > 107951 10 17895474855101558914 10816530 90 17905034860563183197 11582403 64 18191848214484695482 11725454 13 18260266390627830958 12156800 1 16625415827458791754 12788726 201 17263310335642920156 13383661 66 16692146425447720487 1361 2 18127126596640397349 14114207 22 17024010581350203586 14251757 17 18409735045422291325 15324884 4 18122635121705963560 15664445 248 17980179912920349603 17492 54 18201730560871213526 19026451 147 18199744739365460750 19930381 70 18199770131327944306 20600515 1 17038069864034262760 21315764 21 16084213951773079958 21857420 4 17330238729628797021 23559900 14 18335710411996982036 238 59 18272662250607221406 3298306 158 18410289254732019919 35225 105 17606956471797637070 4066623 53 17974550413270612213 460360 51 18118121377629590561 463206 1 17774440611069033325 513532 50 18189879968870951869 59755656 215 18337390552233015211 66674814 147 17625507435827997173 6669772 16 18129651032762326250 70251023 43 17700154126404360574 > 565.21 9.05 4.46 2.69 8.23 1.04 0.83 -4.35 -6.08 -3.3 0.01 -0.27 1.23 2.92 > 1167.609 > 326.3 > 2 5 10 $$$$