5321896 -OEChem-04192412203D 51 54 0 1 0 0 0 0 0999 V2000 3.6365 -1.0647 0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 0.5069 1.3137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5923 1.7245 -0.3166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -0.7480 -1.8137 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 2.5834 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -3.5897 -0.8107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -0.6665 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 2.4699 0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -2.0188 1.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 3.1134 -0.4376 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 0.9861 -0.6572 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7853 -0.4973 -0.6919 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3257 1.2616 0.3767 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5295 -1.3657 -0.7982 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1633 0.2795 0.2328 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8623 -2.8522 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 0.2375 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 1.2349 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -1.0388 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 0.9463 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.3276 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 -1.3231 1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 1.9763 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 0.3044 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 1.5624 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 -0.1681 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 0.3818 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -1.1673 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4008 -0.0646 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1389 -1.6138 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9237 -1.0625 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1046 1.3403 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3553 -0.7527 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 1.2187 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 -1.1875 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6446 0.4549 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -3.1649 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -3.1054 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2691 1.5186 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1281 -0.5303 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 2.7233 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 -3.2989 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -2.3179 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 2.3230 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 3.0725 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 -1.6469 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 1.1448 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -1.6086 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0108 0.3608 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5469 -2.3895 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9417 -1.4107 -0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 8 45 1 0 0 0 0 9 19 1 0 0 0 0 9 46 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 5321896 > 0.8 > 1 44 34 7 47 31 63 26 23 45 14 37 53 20 16 60 52 25 61 13 39 51 2 36 35 41 48 43 8 42 46 5 19 29 56 27 50 17 3 33 55 4 32 6 9 57 58 49 22 12 62 10 38 30 40 24 11 59 15 18 28 54 21 > 44 1 -0.56 10 -0.57 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.08 19 0.08 2 -0.36 20 0.09 21 0.08 22 -0.15 23 0.47 24 0.05 25 -0.14 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.45 46 0.45 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 6 -0.68 7 -0.16 8 -0.53 9 -0.53 > 5.2 > 18 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings 6 7 20 21 23 24 25 rings > 31 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 005134A800000001 > 103.4676 > 91.444 > 10299344 5 17489873752111189719 10319926 262 12966840278495237637 10533779 47 8718562639440846692 10670039 82 17968377853602178756 10692045 39 9727633916840719727 10693767 8 18342166748454659807 11408170 132 17897148158161549429 11963148 33 18339915017561392207 12422481 6 11095873878705227699 13533116 47 17917992793219548032 13540713 5 17826504470982551425 1361 2 18341895208000633214 13617811 41 17967531298231228581 13668630 136 17274829021725101302 13673619 4 17846497023948964609 13782708 43 17560794421087704103 14347332 77 18270397179091409697 14347424 109 9511458910218986238 14415361 349 18199455736281972775 14767858 380 18113618988892359639 14931854 50 18261120630175023182 15082195 135 18187943810889194236 15183329 4 18273496771432679611 15198563 99 18261390006261510733 15348495 7 9943513129239033373 15352257 5 17917991694199089567 16728433 281 16228265429622119807 16994733 274 15068610575235044549 17134984 74 18413672405373260302 17492 89 18126570012050243206 1813 80 14548731786381616208 18335252 98 18336831978387363179 19311894 1 17910116811295311624 20105231 36 18335708265236540131 2026 5 17630901400300534758 21267235 1 18409167749599964699 21344244 181 18273220802414638822 21637258 2 16917061153560887833 21641784 216 17313661551941618197 221357 26 18411981356020034368 22393880 68 18115862997282221372 23516275 137 16987465103148752231 23522609 53 17631197288591261569 23559900 14 18337107981359766328 23569914 152 17402869156666708663 23569943 247 18128540362557386075 24771750 20 17610634376663261581 27425 322 16516536650242908274 2838139 119 14201114626702994775 3103668 31 17606691489691425995 3117164 225 10303516317179678439 3472631 163 16878236363239871262 34797466 226 18259984894550401485 397638 26 11167944663178584919 46194498 28 18412825755433278166 53794403 172 17605562265004791468 54039377 194 17846222090898731150 59755656 215 18187642522637385955 > 579.27 20.01 2.79 1.27 14.24 0.27 -0.02 6.26 -9.69 -2.98 -0.27 -0.18 0.42 1.32 > 1272.052 > 308.2 > 2 5 10 $$$$