10275777 -OEChem-05052417563D 54 56 0 0 0 0 0 0 0999 V2000 -0.2565 -7.0885 -0.2451 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2143 2.1922 0.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 3.6554 -0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 -0.9528 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.5222 -0.0102 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2431 0.1976 0.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 -1.5902 -0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2448 0.7026 -1.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -3.5906 -1.4776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 1.6753 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.6068 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 2.0131 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 1.1326 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 2.4778 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 2.9139 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 0.7811 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 2.9123 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 0.6680 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 2.0218 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 2.4665 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 0.2221 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 0.6569 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 3.0882 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 -0.7014 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6477 -0.1994 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5425 0.1525 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 -2.9230 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -3.4300 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7194 3.4867 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -4.7380 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -4.8589 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -5.4729 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 0.6026 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 3.7894 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -0.0459 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 3.9634 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -0.0623 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8012 3.1698 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -0.8245 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4121 4.0772 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 -1.2614 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9794 -0.4661 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2856 0.6222 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8145 -1.0702 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 1.1673 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5688 -0.3365 1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 -0.4124 2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2045 0.3557 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -2.9274 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8091 3.4419 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3663 4.2448 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 3.7553 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -5.1736 1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -5.3792 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 22 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 41 1 0 0 0 0 8 22 2 0 0 0 0 8 48 1 0 0 0 0 9 27 2 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 15 23 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 M END > 10275777 > 1 > 1 16 22 21 19 12 27 8 26 7 24 4 11 17 13 9 14 15 5 18 23 10 3 20 2 6 25 > 45 1 -0.18 10 0.12 11 0.09 12 0.09 13 0.09 14 0.54 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.41 23 -0.15 24 0.54 25 0.37 26 0.37 27 0.43 28 -0.15 29 0.28 3 -0.57 30 -0.15 31 0.16 32 0.18 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 48 0.4 49 0.15 5 -0.55 53 0.15 54 0.15 6 -0.79 7 -0.55 8 -0.85 9 -0.62 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 donor 3 6 8 22 cation 6 10 11 15 16 19 23 rings 6 12 13 17 18 20 21 rings 6 9 27 28 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 009CCBC100000001 > 128.6051 > 50.747 > 10050765 1 18194966464654996916 102385 1 17979073013564546801 10290309 65 18120931699089976156 10483366 6 18268698580631772167 10940486 97 18189346825690462844 11014199 57 17762062433707072006 11297010 23 18117544155832518317 11524674 6 18412824659990056453 12660671 118 17537423034366016027 12717326 68 17403434760836189032 13692114 37 18342727542165004895 138480 1 17545606656372130439 13974486 27 17189536374724070510 14659021 117 18123737910002902272 14844126 61 18336547238887186002 14866123 147 18338799030570125387 14904385 45 17541942430615141034 15250474 111 18262231257346836024 15320294 125 17968085375388338314 15400415 2 18410859845443823844 15439362 3 18121219771738223037 15927050 60 18340770334970893167 15961568 22 17256523020169045474 16719943 64 18410014325248538599 16728300 4 17894902993323419219 19301676 85 17906728455814020799 20554085 129 18128803167310748169 20775438 99 17119974053541197437 20775530 9 17620766414904008122 21133410 171 17330219303856357042 21133665 82 18336552599750175966 21703447 108 17622155089721598624 21781055 127 18125184665585180033 21796203 349 15964601195438139521 23516275 137 17971493809937061434 23559900 14 18410855507648408072 23569943 247 14690910661862933804 24180151 40 17699850610310173433 3383291 50 18411697729444030643 38695281 34 18410012092155727745 3882209 13 17477454952706398054 4017518 198 18340486664833409982 4616759 239 18059286665425941256 5080951 261 18042382777248545524 5085150 59 18410848837489084195 508706 21 18199478817045616734 5171179 24 17328305745411488749 5223283 242 17333354106196972215 5265222 85 18336561459624850885 5309563 4 17042612483202354894 5385378 56 18194975033104164121 613672 6 17332788956333388798 6371380 46 18413385419268128873 6636735 143 18127668583349324648 6669772 16 18269276759942697391 9981440 41 18336835199807735067 > 617.9 14.34 8.73 1.21 17.42 20.82 -0.27 -15.39 -2.57 -9.16 1.81 1.01 0.71 -0.7 > 1323.127 > 343 > 2 5 10 $$$$