69474251 -OEChem-04242417403D 65 68 0 0 0 0 0 0 0999 V2000 3.6657 2.2774 -1.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0301 -3.6297 -0.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 1.7543 0.2856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 2.4124 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 2.0388 0.7441 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 -0.3331 0.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5926 1.2368 -0.6174 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 -2.4491 1.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.4931 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 2.6438 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 2.8147 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 0.5986 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 3.5382 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 1.3250 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 0.8446 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 2.2459 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -1.1913 0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 0.3558 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 -0.9095 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 1.8365 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7163 0.6741 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 0.3845 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 -1.8227 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7711 -0.2286 -1.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -1.4784 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -3.5639 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -2.6229 2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2316 -0.4643 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3286 -0.1157 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 -1.8132 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 -1.4646 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -2.3133 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 -4.0742 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 0.9795 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 3.1762 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4223 3.4805 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0703 2.6159 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 0.2292 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -0.2901 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 3.8964 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5143 4.4296 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 0.6570 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 1.5341 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 2.6286 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 2.2920 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 2.0086 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3903 2.2422 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 2.4212 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7805 1.6459 -2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6051 -2.8051 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6308 0.0482 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5389 -2.1805 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5456 -4.4187 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 -3.2792 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 -3.8996 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 -3.6810 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 -2.1462 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1157 -2.1767 3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -0.0859 2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 0.5347 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6137 -2.4697 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7743 -1.7867 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 -5.1445 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 -3.5838 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3092 -3.9648 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 45 1 0 0 0 0 5 16 1 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 15 2 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 23 2 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 69474251 > 1.4 > 1 12 37 11 15 44 64 55 47 63 17 48 56 80 29 65 50 71 61 53 54 69 31 60 49 25 9 59 33 82 27 75 81 45 7 2 41 35 16 24 58 46 34 39 6 26 57 51 72 52 74 4 23 28 32 43 76 13 66 78 79 10 77 20 36 67 70 22 19 14 62 8 21 5 40 73 38 42 18 30 68 3 > 39 1 -0.57 10 0.3 15 0.72 16 0.69 17 0.41 18 0.31 2 -0.36 20 0.44 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.37 28 -0.15 29 -0.15 3 -0.87 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.73 44 0.4 45 0.37 46 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 7 -0.62 8 -0.84 9 0.37 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 4 3 6 7 15 cation 6 18 19 21 23 24 25 rings 6 22 28 29 30 31 32 rings 6 6 7 15 17 18 19 rings 6 9 10 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 042417CB00000001 > 111.8287 > 50.83 > 10 15 10663829593765253021 10066227 49 18413102862312217223 10119406 146 18260831493308972331 10369192 42 10737285728096684009 10391435 84 18335976584184552200 10673678 19 8142085390484224832 10981352 41 17917710197899899580 11399510 152 17273681084863238008 11478447 30 17756703032310068298 117089 54 18199476463867807318 12402354 99 17458896025606115418 12539765 74 12613026154939078705 13533116 47 18342455955074038960 13553644 42 18261104133053320811 1361 4 18411420622744413348 13782708 43 18335138708583921108 14211702 104 18411143545624115136 14849402 71 8214134175449088743 15183329 4 17385997394982311385 15230672 131 18114169836092392139 15352257 5 18333730230252026838 15510800 12 18272099309037974119 15530120 55 16734973356009200958 16126227 98 8142076572583861957 16993427 108 17775277257702869025 18393751 57 10592049068110138717 19301676 85 18409449176299236091 19304671 126 12540987253389827154 19841028 212 18410851032766096114 2026 5 18343015636631207999 21130935 74 18272650172974900025 21136928 87 11009085174093350348 21315764 119 17822285829698151981 21647283 7 12031520860482767358 21682296 61 18412829074947125392 22002106 203 18268421349262357346 23559900 14 18191015919355136289 25122255 55 18408890663135903392 25269216 80 14707499131102600779 2838139 119 9079117722647599800 32027 91 18268991050149552569 3504750 166 18127980710690344921 3534868 343 14057820692520367056 3711267 37 12324233932481856703 373842 8 18342179960058827710 406291 66 18272368633937449502 42767 28 18113900450958074786 42767 39 18342450473862078975 474113 269 18059568071049912053 4874694 18 18265320889015596040 5718773 13 18341891857952535604 9555976 147 16915671267821263568 9689198 14 8790885219891048748 9831232 110 18040997379954836134 > 637.5 26.31 4.64 1.62 9.86 1.98 -0.29 23.33 8.07 5.6 -0.31 -0.96 0.81 2.94 > 1359.173 > 352.3 > 2 5 10 $$$$