60187005 -OEChem-04262405533D 62 66 0 1 0 0 0 0 0999 V2000 5.0345 -2.8789 -2.1312 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 2.7147 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 4.5191 -0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 -0.5251 2.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8878 -4.9382 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 2.9278 -0.2878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 0.6710 1.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -0.0599 -0.4465 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 0.8984 0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 2.4281 0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.1680 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 0.4123 2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 0.6648 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 0.8463 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9553 2.3150 -0.4101 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5105 0.9688 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 1.1829 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 -1.2306 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 -1.3350 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 2.9555 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 3.9725 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -2.4277 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.0734 1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 -2.5615 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 -3.6617 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 4.4295 -2.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -3.7253 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 -0.3535 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.5061 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5409 0.5324 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -1.7728 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 0.2656 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 -4.9362 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 -0.8869 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.0302 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 2.6172 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -0.6791 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 0.6760 2.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 1.1198 -1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -0.4124 -0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3215 2.4509 -1.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 2.0557 2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 0.5406 3.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 0.9029 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 2.2764 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 0.1678 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 4.0406 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 2.5550 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -2.4131 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 -2.5443 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -4.5760 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 4.7278 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 3.6330 -2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 5.2981 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8637 3.1339 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -2.2024 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6827 1.4336 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2139 0.9553 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 -5.9811 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -4.5187 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9027 -4.4387 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9096 -1.0946 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 55 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 41 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 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60187005 > 1 > 1 17 24 37 15 35 39 29 23 26 11 21 33 25 4 38 8 32 36 14 28 6 31 18 20 22 3 7 13 30 16 2 34 5 27 9 10 12 19 > 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.57 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.06 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 -0.15 33 0.28 34 -0.15 4 -0.57 46 0.27 49 0.15 5 -0.36 50 0.15 51 0.15 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.66 62 0.15 7 -0.66 8 0.03 9 0.18 > 6.6 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 28 29 30 31 32 34 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396617D00000001 > 97.3723 > 61.074 > 10165383 225 18125727790528433865 11049842 53 17327153478478818656 11315621 246 18408888425742733452 11445158 3 17177416483181809623 11796584 16 18342738473542867858 12623949 98 17772195472776244518 12788726 201 18114175320222219280 1361 87 17701282251795690654 13617811 41 18260261919846132653 13690498 29 18409455799523194294 13757389 114 18409736127796644381 13785724 45 18051136092892721419 13911987 19 18044357354594137645 14068700 686 18125155185535984184 14117953 113 18337379514652465327 14251757 5 18336831896756526192 14415361 349 17409931761922588246 14790565 3 17836370350163996401 14910302 57 18341045204108190308 15230672 131 18121223070025394558 15324884 4 17913178096458537633 15463212 79 18041844995755584018 15575132 122 17751361672960897645 15927050 60 18198621035152172559 17909252 39 17978795940870733960 19958102 18 18266456495226449620 21033650 10 18042697109347316264 21133410 32 15359677867047814474 21716022 299 17830185958150937213 22393880 68 18338802204957034970 22849339 104 18338513045534453469 23559900 14 18272929406390171200 23576562 1 17969492901023009229 244849 19 17489007353664135648 24771750 20 17398954873396146837 255183 451 17978792634146907599 312425 83 18189912915986864660 3729539 64 17695914323699958238 4394409 98 17183911264303068366 44344687 77 17609798739394108971 4435113 14 17845667949485234742 508706 21 18342171142052969750 59755656 520 17844257224564269601 613672 6 18052233379199735391 70251023 43 17976262666570461235 > 654.01 12.82 6.37 1.77 16.78 0.79 -0.45 9.86 4.6 -12.16 3.23 2.25 -0.53 1.22 > 1431.385 > 356.6 > 2 5 10 $$$$