54636648 -OEChem-04242415373D 78 81 0 1 0 0 0 0 0999 V2000 9.2241 2.0980 1.3166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 0.9078 -1.5467 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -4.3822 0.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 0.4074 0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 -0.3242 -0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 2.1776 -1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 0.0050 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5861 -1.7125 -1.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 0.0596 -0.3097 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.0117 -2.3843 0.6507 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1996 1.6730 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5463 1.5378 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4449 0.9690 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2845 1.3012 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -2.0971 -0.7255 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3674 -0.0027 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6319 0.6951 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -1.4253 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -3.1692 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5916 0.8310 0.9301 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1700 -3.4993 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 0.8399 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9472 -2.6555 -2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 1.4402 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 0.0518 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 1.2428 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -0.1838 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.5045 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8462 1.3740 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 0.7852 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 0.1109 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -2.2134 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -5.1406 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 2.3383 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 2.0485 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 2.5477 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1933 0.2023 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8368 2.8123 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4061 0.4667 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 1.7717 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3964 2.6093 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9100 0.4912 -2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0466 1.7804 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4224 2.2360 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7362 0.6149 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -1.3217 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2874 -0.1939 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8621 -0.9607 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0082 0.0108 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3737 1.4911 0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 -1.7598 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9335 -1.7433 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 -2.7770 1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 1.6762 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 -3.7612 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -4.3743 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7578 -3.3889 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -1.8526 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 -3.1405 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 2.0231 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 2.1050 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7509 -0.3137 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 0.6988 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.7994 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4654 2.6154 0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 -0.6776 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 -3.1844 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 -1.5315 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2317 -1.8201 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 -6.0176 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 -5.4997 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 -4.5661 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 3.3281 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 2.8319 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 3.3762 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 -0.8189 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0742 3.8338 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0920 -0.3534 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 26 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 22 2 0 0 0 0 8 28 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 0 0 0 0 10 32 1 0 0 0 0 11 22 1 0 0 0 0 11 29 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 31 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 2 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 38 77 1 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 M END > 54636648 > 1 > 1 52 42 6 4 22 10 44 28 16 29 39 46 24 26 40 33 21 38 51 32 50 43 45 30 47 34 11 49 7 23 25 27 12 9 41 18 35 31 8 19 5 13 15 48 14 2 36 20 3 37 17 > 41 1 -0.18 10 -0.66 11 -0.55 12 0.06 18 0.36 19 0.28 2 1.45 20 0.36 21 0.3 22 0.57 24 0.28 26 -0.01 27 0.09 28 0.54 29 0.12 3 -0.56 30 0.08 31 -0.15 32 0.3 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 0.18 5 -0.57 6 -0.65 65 0.37 66 0.15 7 -0.65 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.57 9 -0.85 > 8.8 > 10 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 12 13 14 16 17 rings 6 26 36 37 38 39 40 rings 6 27 29 30 31 34 35 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341B06800000001 > 124.4472 > 50.768 > 10050765 1 18122344571827443937 10904742 90 18408600379017608304 11135609 187 18411982430089114113 11135926 11 18408882937280840349 11443803 9 18333724745246474713 11456790 92 11314312699277504261 11693224 71 18408881849699377510 12522641 33 18410573980940957985 12741549 16 13262672647770906756 12838862 33 18339912783877068036 13150687 139 18202293498446109382 13540713 5 17984990280745190313 13617811 41 18411418406172640777 13947947 74 18131635594720250233 14117953 113 18334022692072073372 14118638 360 18270961237990795569 15347591 1 18193555555055284145 15781502 589 17896586306881518012 15840311 113 18407759227828339508 15890870 6 18410293636047373020 16067689 68 14129063655847262897 18365409 1 18269556203004348774 18608769 82 18342460391500500715 19304144 158 18040990701687263317 19319366 153 18412262805111098206 20554085 129 18272922839469039472 20721686 124 18113617859506618746 21792934 111 10665223766219563933 249057 3 18336266829595802660 27425 322 17458918153461824136 4112364 45 16805328833243318924 4149490 64 18113622248947254363 4366758 6 18334292076340882838 5028188 123 17060615613004990533 5776283 40 18200872988920335232 6057620 51 18201721743641621065 6669772 16 18333735684977102811 9849439 229 18410290328774719370 99344 41 18409167714718441805 9981440 41 18334585676221884362 > 778.74 25.66 4.34 1.66 32.72 6.43 -0.31 -24.26 -0.87 -4.97 1.03 -1.13 0.4 0.16 > 1615.282 > 446 > 2 5 10 $$$$