60160275 -OEChem-03292404443D 49 52 0 0 0 0 0 0 0999 V2000 -8.7000 -1.0393 -2.0168 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8664 -2.6709 0.7725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 2.6148 -0.2363 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 0.6402 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 1.8013 0.2068 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 1.4711 -0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9475 0.0799 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 0.8702 -0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 0.6318 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 2.9653 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 0.2943 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 2.7058 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 2.0812 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3758 1.2624 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 1.1112 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 0.2440 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 1.5451 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 -0.8780 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3572 0.0292 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4809 -0.7375 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 -2.1088 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3769 -0.0963 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4291 -0.6742 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 -1.8279 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 -3.1992 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4684 -0.9251 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 -1.5032 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9491 -3.0587 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5403 -1.6286 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 0.8113 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -0.2475 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 3.8389 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 3.2189 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.5289 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 -0.0536 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 2.6196 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 3.5951 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 3.0774 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 2.0571 -1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 1.3483 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7736 1.9323 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8233 0.1998 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -2.2419 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3170 0.4541 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6804 -0.6296 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3375 -1.7201 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3674 -4.1575 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5615 -2.0448 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6254 -3.9079 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 29 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 60160275 > 1 > 1 143 79 40 59 98 82 73 122 86 47 34 91 53 109 131 144 158 39 105 137 70 149 5 148 113 103 126 107 135 101 67 33 130 89 54 104 118 139 161 114 92 87 100 84 146 99 60 145 117 32 24 125 147 21 163 43 134 152 31 138 30 111 83 25 142 95 61 27 128 49 57 140 44 64 37 159 66 93 151 119 56 108 124 3 110 136 123 155 13 62 69 120 76 154 77 132 41 52 63 74 48 94 90 26 7 112 12 75 17 20 11 78 96 36 85 150 15 160 35 28 157 2 19 115 164 97 68 156 80 16 23 50 127 46 162 8 116 58 121 42 65 72 51 38 71 106 9 4 29 81 18 55 129 153 133 22 102 14 88 6 141 10 45 > 39 1 -0.18 10 0.27 11 0.37 12 0.37 13 0.33 14 0.46 15 0.57 16 0.17 17 -0.11 18 0.05 19 0.12 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.18 3 -0.08 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.82 7 -0.57 8 -0.55 9 0.27 > 7.2 > 8 1 4 acceptor 1 5 cation 1 8 donor 3 6 7 14 cation 5 3 7 14 16 17 rings 6 18 20 21 24 25 28 rings 6 19 22 23 26 27 29 rings 6 5 6 9 10 11 12 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0395F91300000001 > 78.2109 > 40.597 > 10 15 11887955453990310933 10066227 112 9007057954701656671 10066227 49 18408885148587883551 10740516 88 18115040718084943083 11386260 185 16877949377525130884 11409948 8 18342726418503150402 117089 54 18269282270655146358 125118 31 9871753485767451638 12539765 74 11530475614686182440 13248334 5 18122345954143041473 13627175 4 17988928855770347382 13668630 136 18186518817411293689 13782708 43 18408043991916997316 13811026 1 18408881832725236693 14178184 131 18201716301559646799 14251757 52 9799692584541285638 14359421 15 17821725009774626291 14919807 6 17749657508048447365 14931854 50 17458344126265462331 150020 25 17967527987349129975 15152005 304 18338531814627199635 15198563 99 16805875213630151165 15347591 1 18410858741948685904 15510794 2 18186515531492306397 15510800 12 18260556623174493594 15519825 34 15913319230727049767 16126227 98 9007053574346990493 16993427 108 17989203746340809185 16994733 274 10591755467944054870 1754908 1 15123790690907769231 1768 124 18059857225860859438 1768 4 9079115588206725991 18335252 98 18409450319429923424 18603816 31 17632002140362257927 19841028 212 18408885148345070122 20028762 73 18342459184826050966 20105231 36 17845942828389217222 20165401 70 18341895229127537542 2026 5 18409166576141197243 20771845 140 16558760030578445013 20982279 24 18115606888778377251 21095123 293 11815889085656555442 21130935 74 18199750233725351786 21197605 99 18271526408648186742 21267235 1 18411703175552193572 212700 22 18409161099994578186 21307412 95 17749113313958445579 21424621 283 11455890252242931724 21585482 111 9871744694238824986 21585483 132 17823973430150792810 21682296 61 18337678524962747984 21987483 16 17487322983987802931 22149856 69 16271663207922864646 23389318 12 18187655708862146732 23522609 53 18054824829386122185 23559900 14 18115868684700272705 23569943 247 18337957770698698899 23576562 1 14201979993746085367 25025965 108 18130210606998989279 25269216 80 13623825972561977553 2851757 41 18410018719059040138 33532 11 18411138047501408615 3383291 50 18410292510296989298 3711267 37 8790607052239999391 3918712 181 7925614585233198206 406291 66 18412826859060804014 4167350 143 17132109139480434791 4403749 210 10663815283451440949 4461854 278 17703789207206033326 44880568 143 17385438808599801284 474113 269 18343858910124482293 504579 68 14345798232156736052 54039377 194 18341615881013817166 5470011 282 17968099758622117268 5718773 13 18410575067789301312 58083652 198 16415181387414163441 5937810 71 10809354329619131807 6081469 158 18187079555699222709 6328613 192 8070024467308085375 6691757 9 15482092917322723309 9555976 147 17345486881036140992 9689198 14 10592042470454043292 9953998 17 12607407720147227461 9962374 69 18340479045967095334 > 578.6 31.83 3.56 1.1 18.68 0.45 -0.12 33.21 -2.31 -5.27 0.09 2.58 0.35 0.82 > 1216.451 > 328.7 > 2 5 10 $$$$