56846692 -OEChem-04242405283D 50 53 0 0 0 0 0 0 0999 V2000 6.1231 1.3397 -1.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 0.2180 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6234 0.3059 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 -0.2555 -0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 -1.1729 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -2.3549 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2561 -3.6450 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -3.8183 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 -2.6675 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -1.3128 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 0.1206 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 1.2258 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 0.9885 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 0.3168 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 0.5317 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 2.5384 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 -0.5459 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 2.0858 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2752 3.6181 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 -0.3413 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 3.3911 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 0.4109 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6021 -0.9035 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6324 0.6010 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 -0.7135 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4944 0.0388 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -2.1681 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -2.5060 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -4.5004 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -3.6200 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 -3.8510 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -4.7706 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 -2.7146 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8244 -2.7806 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 0.9371 -0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 1.1173 2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 -0.6265 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 1.5128 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 0.5777 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 2.7549 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -1.5325 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 -0.5907 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1991 1.9339 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 4.6309 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3345 4.2271 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 0.8506 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 -1.4897 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 -1.1566 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 1.6481 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2777 -0.2420 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 49 1 0 0 0 0 2 26 1 0 0 0 0 2 50 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 M END > 56846692 > 0.8 > 1 112 69 58 134 141 136 94 97 84 35 101 78 8 96 132 75 67 87 63 48 24 138 83 33 113 39 106 108 3 146 104 149 133 126 125 127 52 18 47 40 25 135 71 124 143 89 2 99 105 142 23 31 118 79 152 61 151 90 72 50 38 116 17 88 139 119 154 123 62 131 56 66 37 80 49 100 74 4 128 68 92 144 85 15 114 45 9 60 86 76 54 156 64 73 91 51 81 21 120 6 109 140 32 130 111 121 22 20 10 82 150 55 34 155 145 13 110 57 5 11 42 98 147 43 53 26 7 129 93 41 122 19 59 148 107 30 137 28 115 14 103 44 12 117 29 70 27 65 153 95 102 16 36 77 46 > 32 1 -0.53 10 0.17 11 0.1 13 0.31 14 0.37 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 3 -0.87 35 0.4 4 -0.62 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.14 50 0.45 6 0.14 9 0.14 > 5.8 > 9 1 1 donor 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 12 13 16 18 19 21 rings 6 20 22 23 24 25 26 rings 6 4 5 10 11 12 13 rings 6 5 6 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 210 > 0363696400000001 > 82.374 > 45.731 > 10165383 225 18201160945798884201 10411042 1 18123185981933399999 105312 117 18340485556668193341 10595046 47 18333731351586644162 10940486 97 18408603690464202805 11056379 131 18412266155253790391 11524674 6 17132114667081809999 12107183 9 17974559205237380922 12236239 1 17894911802174566624 12390115 104 18129387008185401145 12616971 3 17676482818485614658 12788726 201 18334569187868802283 12821665 9 18263085581807775020 13673619 4 17916307310872516411 13690498 29 18270682111448507918 14251757 5 18413952788826481889 14790565 3 17908706125139100969 14856354 85 18338803419747335247 15042514 8 18338513162316605195 15183329 4 18408885118596920040 15230672 131 18267020545140729186 15250474 111 18261659416400500410 1577012 14 18113620080478651916 15876981 60 18334580191469097589 16990350 14 17118614570979365912 16992828 155 17604987014281021717 17844677 252 18340487867482184184 19427546 20 18408323302377559045 19958102 18 18267580208873528358 20101258 96 18193002732291316643 20511986 3 18040704854038101776 21033650 10 18264513744533221734 21315764 119 18270407071208142678 23081809 10 17967532377032228490 23559900 14 18272641381139948096 23569914 152 15332386476628871380 25147074 1 17968363577331120058 255183 451 17694219272593293207 3004659 81 18267020562557566186 3298306 158 17988638549887597622 335352 9 18411411840058377023 3610482 184 18041014946286642230 4015057 19 15984523603066603466 4073 2 18259990366745399570 44062 13 18343580767641466250 497634 4 18113894991801310255 5265222 85 18342740762047974618 5283173 99 18341609335035310680 531348 171 18410013200152191482 6327066 14 18118115875924456757 6700243 42 17841187563744240030 6823239 73 18201426026352422992 6898599 12 18407759239906756861 7237137 82 18410011065310410156 7808743 9 18409728417971171065 9981440 41 18265055718056078905 > 513.37 17.31 4.03 1.04 33.46 1.11 0.05 -3.54 2.73 -9.98 0.45 1.62 -0.13 -1.46 > 1119.877 > 277.5 > 2 5 10 $$$$