46377963 -OEChem-04252402413D 53 55 0 0 0 0 0 0 0999 V2000 7.2680 1.1079 1.0692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 2.5204 -0.4937 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4307 -2.4909 0.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.3175 -0.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 -1.7434 0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 2.5352 0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5620 -0.5793 -0.2557 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7703 1.0251 -0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 0.3273 -0.0814 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6250 -0.9338 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8836 -0.7483 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0786 0.7889 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1429 -2.3607 1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3728 -2.1793 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 0.8248 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 2.2874 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3391 3.3797 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.8781 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 3.1627 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 -0.2022 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 0.8529 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.6192 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -1.5151 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 0.6017 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -2.0239 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 -1.2200 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9966 0.0928 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 -3.0986 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3201 -1.5913 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 -0.8802 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2945 -0.2473 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6030 -0.0479 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8309 -0.5461 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 1.4790 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3215 1.1369 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4553 -3.0918 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2474 -2.6055 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7276 -2.9045 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3826 -2.2898 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 0.4805 0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0993 0.1763 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 4.3808 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 4.0059 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 -0.1730 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -0.3273 -0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 1.6228 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 -3.0474 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -3.6499 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -2.4594 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -3.8177 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8950 -2.1562 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4217 -0.5371 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3134 -1.9912 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 29 1 0 0 0 0 6 22 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 16 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 9 45 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 44 1 0 0 0 0 23 25 2 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 46377963 > 1 > 1 86 80 40 42 92 52 27 48 94 91 54 47 85 110 79 104 58 33 81 63 74 66 19 53 69 44 68 103 107 18 109 101 12 82 87 67 24 21 22 65 98 56 61 73 84 75 55 41 36 96 78 60 83 90 95 50 70 71 108 11 29 39 72 6 43 64 5 38 88 7 89 76 31 59 10 105 9 97 51 4 28 23 8 57 20 45 16 46 49 34 37 14 3 35 102 26 62 25 17 100 30 93 32 106 2 99 77 13 15 > 35 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.28 14 0.28 15 0.23 16 0.41 17 -0.15 18 0.09 19 -0.15 2 -0.33 20 0.12 21 0.16 22 0.54 23 0.08 24 -0.15 25 -0.15 26 0.08 27 0.18 28 0.28 29 0.28 3 -0.56 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.81 8 -0.62 9 -0.55 > 10.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 acceptor 1 9 donor 6 20 23 24 25 26 27 rings 6 3 7 10 11 13 14 rings 6 8 16 17 18 19 21 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C3ABEB00000001 > 97.4227 > 50.748 > 10391435 84 18336817637766063233 10669705 251 18338520849997166499 11409948 8 18270671070168745752 11410812 94 16371276740848635676 11621639 148 18410004478081532456 117089 54 18408610275429438195 11963148 33 18335412422655389794 12522641 126 18114753749164513892 1361 4 18263925427886349826 13685833 64 18412261735669301657 14178184 131 18201433740367543519 14202775 3 18270121181486106710 14556957 393 14273728522422352999 15510800 12 18187088394958059443 18608769 82 18411978070132591543 20105231 36 17846503587534758302 2026 5 18409728474587234211 20721686 56 18409447029717141755 21049683 271 18411982477592801472 21130935 74 18271241604596548400 21197605 99 18342175557912359054 21267235 1 18412544301425345757 21344244 246 18041850613848049764 21623969 137 18202283571837788511 21682296 61 18410014364926611073 22149856 69 18201727215018389128 23424782 7 18411980252677565384 23522609 53 13541593497836305008 23569917 315 18126288546450191470 2747138 104 18342173345735150392 3383291 50 18334012830869541499 3627633 1 18336544907306760149 404807 78 18259990387930202698 4073 2 18337953377105572337 437795 150 16878233056331708691 4461854 278 17846500356669994543 484989 97 18408886230698024596 54039377 194 18411421708690391487 5718773 13 18409446999261675217 58083652 198 16415184707866981921 59682541 35 18272079509987871328 636775 8 18411426072915227902 6691757 9 15554157139296925349 9962374 69 18198330948586152869 999808 66 18411699881517687741 > 564.11 27.6 3.95 0.95 22.13 0.63 -0.11 -24.6 -0.83 2.29 0.13 0.47 -0.29 2.63 > 1161.746 > 328.3 > 2 5 10 $$$$