69707403 -OEChem-05082420173D 47 49 0 0 0 0 0 0 0999 V2000 7.3231 -1.4249 0.1109 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -2.0319 -1.5085 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8570 -0.0374 -1.4970 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 1.5498 1.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3613 -2.8677 0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 1.7293 0.2491 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 0.9506 -0.4914 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 -0.7836 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 -0.6469 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -2.2360 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8136 0.6071 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 -2.9223 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 -1.6508 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4897 0.5926 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 1.8082 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 1.8771 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 -0.6803 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 2.9844 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 2.8918 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 1.4474 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 0.4574 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 -0.0048 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 -0.4908 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 0.4336 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 -0.5146 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -0.0521 2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 -0.9851 -0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6421 -0.1694 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 -0.3964 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 -2.8029 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3326 -2.2484 -1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4475 -3.7384 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 -3.1603 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3359 -1.5719 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7331 -3.8134 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.3275 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 2.9147 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -1.1027 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -1.4263 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.5540 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 3.9514 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3701 3.7798 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 0.9367 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.0120 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 0.7731 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 -0.8891 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 -0.0710 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 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 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 69707403 > 0.8 > 1 79 66 63 23 45 54 25 24 43 41 53 62 36 19 51 71 50 18 44 34 64 77 38 74 10 37 70 16 49 40 69 31 32 52 78 30 46 61 56 14 55 33 15 67 42 12 8 26 76 57 13 22 72 65 47 4 39 29 35 27 60 20 28 11 75 9 73 2 7 58 17 6 5 59 3 21 68 48 > 36 1 -0.34 10 0.27 11 0.34 12 0.41 13 -0.29 14 -0.14 15 -0.14 16 0.2 17 0.14 18 -0.15 19 0.16 2 -0.34 20 0.57 21 0.12 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 1.16 3 -0.34 34 0.15 35 0.36 4 -0.57 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.9 6 -0.62 7 -0.55 8 0.14 9 -0.17 > 6.8 > 8 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 donor 6 21 22 23 24 25 26 rings 6 5 8 9 10 12 13 rings 6 6 11 14 15 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0427A68B00000001 > 66.4953 > 40.596 > 10319926 262 18201433649413093825 10670039 82 18261109656090794930 10692045 39 14045476543587589556 11056379 131 18263079933810002549 11315621 246 18259985937868810444 11475781 23 11025790986223596442 11545043 162 18131064913862300856 12236239 1 17967818202668794492 12616971 3 14333402363655866344 12633257 1 16700898378921532745 12760667 363 18409447029590060483 13009979 54 18335710468116919357 131258 43 18263094373215920964 1361 4 18264770966088802042 1361 87 17677338363081399579 13673619 4 18202003248170990288 13782708 43 18060697307798203167 14123256 34 18336549408188801707 14251764 30 18343584066039284026 14556957 393 16009037133245858102 14931854 50 17603575362005231299 15183329 4 17676483955998242650 15238133 3 11239994581925253986 15250474 111 17895182256286366930 15352257 5 18342741776109091270 15510800 12 18339928216327812319 15537594 2 17677052343469860256 15799311 1 18189624843450030314 16120349 21 18408893945514141721 16990350 14 16754936763534070737 17138139 8 17531521091770428402 18608769 82 18342457062758804854 18927931 339 18413105070289293783 20281389 69 9871755697575174581 20621476 21 18272093781652602990 21054139 6 17894348861459835746 21196832 93 17677906814524014250 21267235 1 18334579075194051803 21307412 95 18261946466951480439 21315759 148 18201994418066305080 21585481 104 15358237309495052807 21585482 57 17604440734113293684 21623969 137 17418095391166845102 21774942 28 12324501144331275182 2303208 19 17917992759271311404 23522609 53 17970373446154249380 23559900 14 18412258428602980248 2748736 6 10015595982148953579 2838139 119 9079116626755400370 3004659 81 17822286933367194263 3383291 50 18337104674594086491 397830 11 18201143439037496960 4435113 14 18128551379011194654 474113 269 18129653245172358767 5104073 3 18343018926080375553 5718773 13 18198335359745185887 6009941 240 17916867902730844697 7970288 3 18192146212855338667 86090 222 17488765422916277270 8863177 126 18202279242864292138 9980921 177 9150633257394954028 999808 66 18343306963307755751 > 513.01 19.27 3.05 1.4 16.25 0.25 0.36 -15.71 -2.54 -5.96 0.06 1.91 -0.33 0.9 > 1103.408 > 283.2 > 2 5 10 $$$$