44484636 -OEChem-05102411123D 74 77 0 1 0 0 0 0 0999 V2000 -0.5172 -4.2624 9.1600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -1.9896 3.5215 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -3.1769 -10.6675 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.9300 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 3.9702 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 5.7258 3.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -0.8429 3.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -3.1039 2.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 -1.5382 -4.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 3.7911 1.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4557 -1.4462 2.8975 N 0 0 2 0 0 0 0 0 0 0 0 0 0.1920 0.7423 -3.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 0.0111 -6.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 2.1822 2.5661 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1359 0.7873 2.1639 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7004 3.1612 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -0.1486 3.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 5.0018 1.8758 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0925 2.0810 3.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 3.3573 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 0.8856 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 2.0617 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 4.8292 2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 6.1945 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5313 -2.4649 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 2.0150 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -0.3400 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 -2.6304 5.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 0.7923 -2.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 -0.3823 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -3.9704 5.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 -1.7950 6.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 -4.4751 6.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -2.2997 7.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -3.6397 7.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -0.3862 -4.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.8025 -7.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1474 -0.2274 -8.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -2.1797 -7.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 -1.0293 -9.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2127 -2.9817 -8.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -2.4066 -9.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 2.6037 3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.3242 1.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 3.9721 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 2.6492 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9201 -0.2976 3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2855 0.3043 4.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 5.1922 2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 1.5166 4.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 3.0757 3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 1.5964 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 3.8149 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 5.0242 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 6.2501 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 7.1253 1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 6.1854 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 -2.6772 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -2.0961 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -3.3889 2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 2.9276 -2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 -1.2637 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 -1.3650 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9692 5.5805 4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -4.6373 4.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 -0.7476 6.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 1.6365 -4.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -5.5211 6.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -1.6369 8.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 1.0040 -6.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2879 0.8444 -8.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2123 -2.7000 -6.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 -0.5821 -10.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -4.0542 -8.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 6 23 1 0 0 0 0 6 64 1 0 0 0 0 9 36 2 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 29 1 0 0 0 0 12 36 1 0 0 0 0 12 67 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 70 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 42 2 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 M END > 44484636 > 1.2 > 1 41 25 11 27 21 9 33 24 19 23 8 38 16 34 26 20 40 37 3 17 30 35 5 28 36 31 7 22 15 14 18 6 29 42 39 12 13 10 32 4 2 > 53 1 -0.18 10 -0.66 11 -0.85 12 -0.55 13 -0.55 15 0.28 16 0.3 17 0.36 18 0.3 2 1.45 20 0.54 21 0.08 22 0.09 23 0.28 25 0.36 26 -0.15 27 -0.15 28 -0.01 29 0.12 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.69 37 0.12 38 -0.15 39 -0.15 4 -0.36 40 -0.15 41 -0.15 42 0.19 5 -0.57 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.4 65 0.15 66 0.15 67 0.37 68 0.15 69 0.15 7 -0.65 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.65 9 -0.57 > 11 > 12 1 12 donor 1 13 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 22 26 27 29 30 rings 6 28 31 32 33 34 35 rings 6 37 38 39 40 41 42 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6C81C00000001 > 125.8484 > 60.968 > 10050765 1 15743500715884143540 10319688 140 15813308764939334640 10411042 1 15674257849995318776 10462674 369 15966715870126143738 11297750 10 15029671387658719849 11409948 8 14885274789294699883 11411753 29 15379550221286089164 11411753 3 14664874289855192260 11621639 148 15311431172076639001 11621639 208 15590384977595650687 11672396 167 15456955942766238470 117089 54 15894094222086001430 11756154 67 15675382654669839422 11828532 37 16172476268361627543 12013929 94 15676510710740891938 12522641 126 15954895024995208524 12522641 68 15584774251395181900 13248334 5 15667504752657480824 13692115 27 15968406961690167136 14068700 675 15888747207135120482 15324884 4 13659155414865166281 15347591 1 15742656329487105932 15773216 30 15883116728370144808 16990366 60 15528169030195462903 20165401 70 15457520043696950542 20771845 171 15808528028505436560 20771845 65 15675946790350888381 21049683 271 15748286937180487257 21362267 313 16033425525537532639 21792938 169 15022072752961167362 22899556 105 16324476054688453040 23523766 6 15814997529132296528 23569914 2 15000762813842104794 23729398 52 15884804491382337768 25242607 90 15315653283785178911 255183 451 15745752524096824712 3918712 181 9068982840542423558 6057620 51 15959398534170265546 6700243 42 16477332364890556432 9831232 110 15599100754322294134 9962374 69 15244160920454745582 > 807.65 27.13 8.42 1.41 59.82 11.4 -0.66 -52.72 -0.27 -12.84 1.25 -2.12 1.03 1 > 1698.74 > 458.9 > 2 5 10 $$$$