6428031 -OEChem-10101916443D 45 48 0 1 0 0 0 0 0999 V2000 -4.0603 -4.8690 -0.7962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.7343 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -0.1793 1.6523 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7437 0.9780 2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -1.5513 -0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 0.0944 0.6822 N 0 3 2 0 0 0 0 0 0 0 0 0 2.9071 -0.4338 -0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6767 -0.4356 0.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 3.1312 -1.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 3.5265 0.7158 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -2.2987 0.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 0.7514 -0.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6673 0.8179 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -1.6446 -0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 0.7455 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 -1.6659 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 2.1671 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 1.1605 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 2.3820 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 -1.1530 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -0.5024 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8161 -0.4776 1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8798 -1.0556 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 4.3127 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 4.5051 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -2.2161 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 -3.4059 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -3.4178 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 0.2653 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 1.6668 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 0.9786 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 -1.6566 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 -2.5367 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4388 1.6591 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 0.7210 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -1.7853 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5022 -2.5398 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4342 0.4198 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4608 -1.3336 0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 -0.5502 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1463 -0.1188 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 5.1113 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 5.4595 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3452 -2.1695 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 -4.3110 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 9 17 2 0 0 0 0 9 24 1 0 0 0 0 10 19 2 0 0 0 0 10 25 1 0 0 0 0 11 20 2 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 20 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 6428031 > 0.8 > 1 31 70 56 54 10 53 25 48 34 73 47 23 35 38 43 71 50 22 51 29 36 12 2 17 59 37 39 68 55 58 3 40 41 46 14 30 69 62 7 65 11 13 9 60 19 15 63 27 52 18 24 5 67 8 42 49 26 6 64 20 21 45 16 57 4 32 44 66 28 33 72 61 > 33 1 -0.18 10 -0.62 11 -0.62 12 0.68 13 0.3 14 0.3 15 0.27 16 0.27 17 0.17 18 0.52 19 0.4 2 -0.43 20 0.32 21 0.78 22 0.27 23 -0.15 24 0.16 25 0.16 26 -0.15 27 0.16 28 0.18 3 -0.75 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 0.45 7 -0.66 8 -0.81 9 -0.62 > 5.6 > 9 1 10 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 9 acceptor 5 6 12 17 18 19 rings 6 11 20 23 26 27 28 rings 6 7 8 13 14 15 16 rings 6 9 10 17 19 24 25 rings > 28 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0062157F00000001 > 76.2787 > 45.782 > 10319688 140 17257650552532706111 10319926 262 18268134389564495730 10411042 1 18194681690267547199 10670039 82 18267319797451081428 11045515 52 18261950881391162647 11101153 10 18264492965766826124 11265709 11 18266748063413468999 11488393 25 17253153537036888195 11720765 8 17981032331037586581 12107183 9 17830163611958523922 12160290 23 18123504646181749785 12553582 1 18120682341493764814 12788726 201 18262785303210937659 13004483 165 18339920531987325831 13583140 156 17988349400484251922 138480 1 16104168769150847895 13911987 19 17250916005178569572 13955234 65 17187008030217617187 14068700 686 18342736360629701382 14508225 48 18339633563973952789 14844126 61 18334859393991156123 15131766 46 15288784548370047142 15463212 79 18190456052333100163 16992727 255 18188474801890661701 17539 30 18411694396491022933 18470217 77 18194655199573943384 21120745 212 18268167506896960380 21304303 282 18120913050230869589 21796203 349 17614315537255896602 23419403 2 17843383323246976761 23558518 356 18261960652584718198 23559900 14 18194109948531219608 255183 313 18270134405045930161 3178227 256 18336281123964005795 3298306 158 17182799674704639919 3380486 145 18262248836268859097 463206 1 18047753994514077338 508706 21 18339645538738464974 5104073 3 18272645715753674730 550186 72 18338799026602829404 5924683 9 18411133624228594674 613672 6 18268716193327789070 6677587 24 15657127278635913045 7399639 24 17760666771658842425 9862522 239 17753616736764630436 9981440 41 17832146026263669585 > 524.73 10.11 6.02 1.3 21.19 3.03 0.37 -9.14 1.01 -10.05 -1.5 -0.58 0.4 -0.99 > 1130.493 > 289.3 > 2 5 10 $$$$