5358913 -OEChem-09042105493D 54 57 0 1 0 0 0 0 0999 V2000 3.8882 0.6106 -0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -1.6229 -0.3196 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -0.5473 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1096 2.1421 0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 -1.2179 -1.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 3.1901 0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 -0.6829 -1.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 -0.9674 2.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -0.4286 1.8911 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6360 0.6464 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5699 -0.1963 0.3307 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2417 1.2368 -0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5226 -1.1752 -0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7862 1.5797 0.2513 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1246 -0.7066 0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3846 2.9437 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -1.3557 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -1.1489 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -1.2914 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -0.8780 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -0.8139 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -1.0201 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -0.5224 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -0.3374 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.4329 -1.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 -0.0802 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4606 -1.1468 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0353 1.2314 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8293 -0.9026 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4038 1.4755 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3008 0.4085 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0500 2.0105 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6153 -0.2633 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4240 1.3531 -1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -2.1923 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 1.6005 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 -0.6942 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 2.9708 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 3.7464 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4909 0.1092 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 2.0477 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 -1.8189 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 2.4666 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -1.1989 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -1.4709 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -0.3210 -2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 -1.1357 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1087 -2.1745 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 2.0734 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5233 -1.7378 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7017 2.5175 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8013 2.5485 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6567 2.5104 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1415 2.0135 0.1647 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 40 1 0 0 0 0 4 12 1 0 0 0 0 4 41 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 47 1 0 0 0 0 9 23 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 46 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 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 5358913 > 1 > 8 234 65 527 256 220 488 516 104 55 543 333 280 163 60 260 372 12 5 169 402 336 30 225 347 311 394 124 109 152 181 7 51 45 380 36 522 305 245 71 239 460 14 20 174 32 465 127 455 157 57 210 67 173 2 63 41 378 96 11 261 236 241 421 166 97 461 10 425 44 27 303 21 26 139 1 18 28 134 366 115 160 290 183 192 235 226 533 248 87 3 136 84 66 92 242 363 19 464 6 59 508 399 502 > 44 1 -0.56 10 -0.36 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.09 22 0.08 23 0.47 24 -0.01 25 -0.07 26 0.03 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 0.28 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.45 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 -0.57 > 6.2 > 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 acceptor 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 > 32 > 0 > 5 > 0 > 0 > 0 > 1 > 5 > 0051C54100000008 > 116.7932 > 91.453 > 10 15 14418142811292947855 10165383 225 17312824866816664546 106641 1 13695874727214285502 10673678 19 18130508634050832972 11135609 127 17774712160745899744 11135926 11 16081364151532322971 11456790 92 17967525753771243552 11646440 116 16877947122556205069 11991303 11 17489580199718560183 12107698 1 18409446960011046156 12236239 1 17846498145162204110 12522641 24 17895465930581881770 13533116 47 17458899336851827266 13540713 5 15624277268512275363 13617811 41 15769779052276754465 13685833 64 9871751294991083310 14294032 229 16414376467524025217 14556957 393 17203621375771779337 14849402 71 18187649153719374893 14856354 85 16845574245282115983 14933364 13 18411699876869337983 15131766 46 18127121103683570716 15183329 4 15339121251477883943 15198563 99 15267075713408012537 15419008 145 18263068939121018912 15439362 3 17557689546280435704 1577012 14 17988354962134682446 15840311 113 18411983555164635725 15849732 13 17989486320591491271 16989713 51 16772655789648847375 16994733 274 18408319969641492121 18335252 114 18272363170317211636 19301679 30 17977375050870410026 19319366 153 17203608151393544670 20157964 124 18343304764996559142 2026 5 12390697208060283836 20511986 3 17417518220856294060 20554085 129 17095520694983581667 21033648 29 17895190078197064552 21298829 104 18271521022542951960 21641784 216 16773529801817273329 21781055 127 17169285749012217694 21792961 116 17131554942759558071 22122407 14 18340216257665726392 22224240 67 17022903445717652635 22956985 138 13914541089893430216 23559900 14 17095530565689502090 23569914 2 17616196612957680029 23576562 1 16486108739781587585 24771293 8 17676769871986689349 24771750 20 16269658965819130361 249057 3 18202845461414595518 2838139 119 18410007762470257029 3178227 256 15213309608000537423 34797466 226 18342178839230261639 3633792 109 17988932145731281782 397830 11 18189064242996720107 4066623 53 16559029393958690040 4073 2 18114465664127509266 4093350 32 18341613707016696574 4098825 35 18341891888090886659 5104073 3 15502957327127336573 5265222 85 18201154447170882855 5385378 56 16877938296129666202 5758199 1 17603587405114231907 57724786 102 17969220221833982396 58902169 19 18202275931333633972 59682541 35 15502382231238627765 9689198 14 18410856555930345741 > 599.85 24.08 2.23 1.39 17.13 2.02 -0.43 11.87 1.29 -2.3 -0.05 0.03 -0.63 0.34 > 1310.956 > 322.4 > 2 5 10 $$$$