10435654 -OEChem-05072405523D 55 59 0 0 0 0 0 0 0999 V2000 6.8882 -2.1754 -0.4978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 2.8949 -1.6135 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 5.6901 0.8919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -2.3554 -0.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 -0.4075 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5397 0.5103 -0.2049 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -0.1205 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 0.5172 -0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6220 0.2841 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9513 -0.1532 -1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 -0.2660 1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4591 0.1825 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 0.0730 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -1.6165 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -3.0977 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -0.7423 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -3.7525 0.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -2.9128 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.0539 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1512 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 -0.7805 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -1.1615 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 -0.3076 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -2.4844 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 1.7530 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -0.6521 -1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -1.7411 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 2.9084 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.7918 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2523 4.1303 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8431 3.0136 1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 4.1829 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6420 1.3797 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6623 -0.0587 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 -1.2344 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4385 0.3360 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2925 0.1435 2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9929 -1.3552 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 -0.2118 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3270 1.2729 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 1.1576 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 -0.4018 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -3.5809 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 -3.3496 -1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -4.6655 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -4.0923 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7102 -3.5809 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -2.1940 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 0.8543 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 0.5177 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -3.3246 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -0.0693 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 0.9242 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 5.0438 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 3.0422 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 32 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 22 1 0 0 0 0 7 49 1 0 0 0 0 8 21 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 M END > 10435654 > 0.8 > 1 24 17 6 22 14 27 19 15 21 9 7 23 28 5 4 10 3 26 20 12 18 8 2 11 13 16 29 25 > 35 1 -0.18 12 0.27 13 0.27 14 -0.18 15 0.18 16 -0.2 18 0.14 19 0.05 2 -0.18 20 -0.14 21 0.2 22 0.72 23 -0.15 24 -0.15 25 -0.02 26 -0.15 27 0.18 28 0.18 29 -0.15 3 -0.18 30 -0.15 31 -0.15 32 0.18 4 -0.57 49 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.59 7 -0.42 8 -0.71 > 5.8 > 8 1 4 acceptor 1 7 donor 1 8 acceptor 5 6 8 14 16 21 rings 6 19 20 23 24 26 27 rings 6 25 28 29 30 31 32 rings 6 5 9 10 11 12 13 rings 7 14 15 16 17 18 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 009F3C4600000001 > 82.9768 > 40.651 > 10050765 1 18196933486366494343 10076449 9 18339367370891827462 102385 1 17979074113292231478 10411042 1 18267863883285223558 10675989 125 18269838790657897576 1100329 8 18411141372012402306 11331351 85 17702668743835619036 12107698 1 18271806792365171693 12166972 35 18201718436394834185 12553582 1 18337379448914919038 12788726 201 18117558423391738474 13140716 1 18338520854022816083 13540713 5 17915734478468352943 13590594 115 18340492157922547209 13899415 154 18337399257303932238 14068700 675 17988362576800708753 14849402 71 18411990182098719553 14955137 171 18339092509490162138 15081414 286 18270405971248628511 15198563 99 18125168139183366004 15230672 131 17760929946492619892 15439362 3 18267302225948621024 15475509 8 17843988981938348070 15927050 60 17980483678518811566 16087824 20 18266743485147045725 16090146 7 17274556390029011351 18365409 1 16773218695930090991 18681886 176 18271799125268773819 19302320 297 18126864716159612377 19319366 153 17968096400232706066 20642791 105 17972025947810781484 20642791 239 18045812193297837596 20642791 35 18341054120486703172 21033648 144 18337663235416985199 21049683 271 18259993655851220893 21304253 13 18341897350809434224 2132832 1 18131075896579227201 21641784 216 17824843156199573694 21792961 116 18041840584909262030 22122407 14 18341065021620401977 22182313 1 18042664213581282573 22311459 1 18412827954441222287 23558518 356 17905608053190529551 23559900 14 18411133675741848075 244849 19 17896896541132550217 24771293 8 18201422715022178146 24771750 20 18118699926339241710 283562 15 18120380857050392578 3178227 256 18336559260796325731 335352 9 18411703179393805462 3380486 145 17906191558841482233 3411729 13 18198902694205828584 352729 6 16893983812916335606 3534868 343 18192726553257767230 469060 322 18124608487706480960 484989 97 18262516979577107348 5104073 3 18338523049294501819 5171179 24 18339630179392796901 6086070 43 18410863182812443011 6371380 46 18187365428738749331 70251023 43 18124042234876372090 79837 15 17470445596069763785 9981440 41 17619062171896526944 > 638.36 14.77 5.94 1.21 27.45 8.36 -0.02 -6.28 0.56 -9.57 -1.65 0.41 0.27 1.13 > 1372.69 > 353.7 > 2 5 10 $$$$