64517 -OEChem-04252417073D 51 54 0 0 0 0 0 0 0999 V2000 8.9726 -2.0826 0.5773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 0.6792 -0.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9819 2.4853 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 1.1118 -0.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 1.2656 0.3225 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1302 0.4120 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5234 -0.9417 -1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2459 -1.7242 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6431 0.3138 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 -0.0503 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0005 -0.8306 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3944 1.2022 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3812 -2.1700 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -0.1429 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4947 -0.9212 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 0.5485 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 1.4237 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8296 1.3347 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 0.4170 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2934 0.3647 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3562 -0.9499 -0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3503 0.9345 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4973 -1.7089 -0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4914 0.1756 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5649 -1.1462 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6229 -1.2659 -2.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 -2.6034 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5354 0.8798 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3562 0.8136 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 -0.6526 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -1.4611 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 -0.5320 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 2.0976 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 1.5511 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 -2.7590 -0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2553 -2.8232 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6687 -0.7610 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8924 0.7284 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4178 -0.6100 2.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3877 -1.5532 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 1.5824 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -0.3540 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 0.2587 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 2.3201 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 1.7297 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 -0.4491 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 0.1227 -1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -1.4147 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2958 1.9633 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5434 -2.7359 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3155 0.6272 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 M END > 64517 > 1 > 1 58 11 37 28 44 53 40 27 54 13 33 31 10 61 22 12 25 6 29 43 21 35 56 4 38 46 20 3 57 15 49 42 48 5 2 9 52 26 41 59 32 50 8 7 17 24 34 23 55 63 51 39 18 47 30 19 45 62 36 60 14 16 > 21 1 -0.18 16 0.27 17 0.28 18 0.66 19 0.34 2 -0.43 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 3 -0.57 4 -0.36 41 0.36 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.15 6 0.27 > 9.2 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 6 20 21 22 23 24 25 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000FC0500000001 > 56.8653 > 58.199 > 10 15 12391513078933929444 10066227 112 8574711295695323942 10299344 5 18343865515778810964 10369192 42 11458424626882390321 10638233 991 11746936503385022894 106641 1 11815892384417791517 10669705 176 10809347732908314976 10670039 82 13912315776847698655 11135926 11 18260263023932672467 11315181 36 15913329113773844801 11719270 70 18273217487031695774 11991303 11 14129351722950127928 12082328 90 13767925711154990073 13668630 136 17894349986261082690 13685833 64 18410575085333251768 13782708 43 18260829319306667932 13885169 127 18336264552972803653 14251757 52 10519981557398165766 14251764 18 18060419132004981892 14849402 71 16558179549048790576 14933364 13 8790884086251336276 15021287 119 18271802462584723549 15183329 4 15647053759487192696 15326921 28 16843062814485041609 15352257 5 18407760326749552218 15419008 91 18041822000680984620 15461852 350 11819279984053624825 15716309 27 18273215304729184620 17093844 174 15841556267451262025 1768 4 9583512152901077542 17686467 74 10951467303321887357 17780758 139 16917353649835143331 1818759 1 18411143507486685942 2026 5 18260266356463791459 20281389 69 10519989253304352860 21095123 293 12607394521639452490 21150785 3 12829490363357462497 21623969 137 18131355189722658998 22224240 67 15554444098498200308 22288116 15 13407085829109691337 23081809 10 18411992381190813108 23522609 53 18123786189794833716 23559900 14 18263361555015970537 23576562 1 12830076433183407970 3004659 81 17676488363167373112 3383291 50 18335986444987034394 3711267 37 11167935905677725194 4169191 19 9223234043919282962 445580 37 12251899282898621287 543368 44 8646775491424929549 5470011 282 17530972384872825182 559249 180 18343866615628120405 5758199 1 11527946759828206900 5937810 71 12252177442124364735 59682541 35 14117791436389632270 6126387 218 17775000159798875969 636775 72 12103581749441613883 9689198 14 10592042475424198028 999808 66 18333736835869815987 > 493.77 28.84 2.01 1.11 35.95 0.29 0.05 14.24 -3.01 1.11 -0.16 -1.54 0.29 -0.14 > 1047.778 > 277.4 > 2 5 10 $$$$