49791094 -OEChem-04182421493D 49 52 0 1 0 0 0 0 0999 V2000 -8.9218 2.6297 0.2563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 -2.6942 -0.6132 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 0.0612 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 2.5844 -2.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 2.8612 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 0.1068 -2.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9622 -0.1380 3.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1378 -2.2468 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -0.3332 -0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6556 -0.0684 -0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 1.4471 -1.2682 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5972 1.8813 0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0486 0.6874 -1.4167 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4781 0.6707 1.1102 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9562 -0.4358 -0.3683 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6350 1.0348 2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -1.0186 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -1.1812 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -2.5210 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 -0.8111 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -3.5001 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -1.7806 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -3.1072 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3336 -1.3965 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 0.5764 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0327 -0.1312 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 1.9189 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 0.5039 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 2.5539 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3929 1.8464 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 0.8099 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 2.3639 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 1.3876 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 -0.0751 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 -1.2105 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 1.7491 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 1.4492 2.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 3.0526 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 2.4115 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -0.5129 -2.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 0.1185 4.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 0.2258 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -4.5374 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -3.8661 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9265 0.5289 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0191 -1.1707 0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 2.4822 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1359 -0.0588 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3536 3.6004 -0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 40 1 0 0 0 0 7 16 1 0 0 0 0 7 41 1 0 0 0 0 8 24 2 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 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 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 M END > 49791094 > 0.8 > 1 18 14 12 10 11 9 7 6 17 19 3 13 4 16 20 15 8 2 5 > 42 1 -0.18 10 -0.55 11 0.28 12 0.28 13 0.28 14 0.28 15 0.46 16 0.28 17 0.2 18 0.23 19 0.04 2 -0.08 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.54 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.18 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 6 -0.68 7 -0.68 8 -0.57 9 -0.57 > 6.2 > 16 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 2 9 17 18 19 rings 6 18 19 20 21 22 23 rings 6 25 26 27 28 29 30 rings 6 3 11 12 13 14 15 rings > 30 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C07600000001 > 82.4264 > 81.294 > 10 15 18041005050935154187 10050765 1 18411140229878844351 10622 236 11965970284328884241 10673678 19 18342462496039964967 10883706 89 17169814601204315259 10939801 23 18041006197275691900 10981352 41 12179853809569892481 11475781 23 17632855343413939410 12107183 9 18261944177354097202 12342043 65 13262940885742969106 12422481 6 17604137164906362164 12661589 4 8862938381791492624 12778500 126 18187075153684798552 13673619 4 13407068164093903130 14168556 18 18337958987239968955 14294032 229 18269846470407296519 14565420 104 18187647956051136171 14617042 71 18269846320811578017 15238133 3 18409726301111346594 15392192 104 14779849160225074721 15400415 2 18266744585381548351 18393751 57 18040438764156471939 19053607 189 18411138038911493520 19246450 95 17317287711240556552 19302320 297 18187370942917860876 19304671 126 17489315156801075293 20058555 10 18337676322130198709 20554085 129 18130496479351719867 20691028 202 18340769239722538249 20715895 44 18342174483885380184 20721686 146 17702370936306915480 21033648 29 18343298214659658562 21599406 157 14764343821575916397 22033318 11 17821726122286939380 22122407 14 17677910112905773476 23559900 14 17916320484270481766 23569914 2 16340580769421690704 2748736 6 18410005542388734029 2838139 119 18412820283486888711 312425 54 16008753532418421993 3411729 13 18335139748288032803 3459 39 18340470244919852930 3663271 9 17168427167901240763 3918712 181 18343018917042320664 4073 2 18260840268133425659 4093350 32 16917069927963205325 44249763 50 17846205709376115623 44317340 157 18060424586255083399 465052 167 10665232548684106779 4756326 101 15840681077665667314 5104073 3 17386007316203485939 5109719 28 18338529611692949137 5219985 13 18412263930751349511 5372103 7 16271060757904238184 5470011 282 14117791440916864265 563151 248 15719395036320757443 5718773 13 9439402402876108917 59682541 52 16128662911736906484 636775 8 8214153984159952944 6712543 237 14996291323199743569 9849439 229 18408605880860535279 9980921 177 18116144485296861074 > 577.93 22.49 3.75 1.7 29.98 1.35 0.62 -24.36 4.18 0.99 -0.62 -5.31 -0.85 0.32 > 1236.699 > 321.7 > 2 5 10 $$$$