10001433 -OEChem-04192407523D 50 53 0 1 0 0 0 0 0999 V2000 1.6988 0.0225 -1.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.4005 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7138 2.3579 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -4.7992 0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 1.0355 2.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 0.6091 -2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 4.1450 1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 -2.5776 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -0.2642 -1.8155 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.8803 -3.5589 1.6907 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2798 1.2503 0.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1316 4.2567 -1.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 -2.0681 -0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8223 -2.6014 -1.3277 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9570 -0.5702 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2323 -1.6365 -2.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 0.2293 0.8636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3060 0.4284 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6504 0.1719 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -3.7373 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 1.6108 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 0.8198 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 0.3091 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 -1.1012 -0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 0.9617 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 0.7073 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 0.8504 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 3.6313 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -0.0819 3.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -2.6833 0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0205 -3.5814 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -1.9059 -2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 -1.7125 -3.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -0.3444 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 1.5131 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 2.1418 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 0.1071 -2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -0.6834 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -2.1614 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -0.9778 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 -4.3090 2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -2.6758 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 1.2643 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -0.4097 3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -0.9133 3.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 0.2324 4.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2515 1.3501 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 1.4650 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 5.2055 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 3.7890 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 20 2 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 28 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 27 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 28 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > 10001433 > 1 > 1 7 5 8 6 3 2 4 > 39 1 -0.26 10 -0.8 11 -0.8 12 -0.8 13 -0.05 14 -0.05 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.56 20 0.69 21 0.28 22 0.08 23 -0.15 24 0.28 25 -0.15 26 0.09 27 0.54 28 0.78 29 0.28 3 -0.43 30 0.1 31 0.1 37 0.15 4 -0.57 41 0.37 42 0.37 43 0.15 47 0.37 48 0.37 49 0.37 5 -0.36 50 0.37 6 -0.57 7 -0.57 8 -0.36 9 -0.49 > 7.8 > 11 1 10 donor 1 11 donor 1 12 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 9 15 17 18 19 rings 6 18 19 22 23 25 26 rings 7 1 8 9 13 14 15 16 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 8 > 00989C1900000001 > 126.2831 > 56.865 > 10764073 3 14175597259249917524 10930396 42 18192406647287738378 11578080 2 17534660206084588293 11582403 64 17171763099466066229 12156800 1 15821638871368909985 13140716 1 18339355361778230205 13149001 5 18269011915242614214 13911987 19 18045248001856242334 14713325 29 17543618090751345644 15439362 3 18340203093955441348 16945 1 17844224281784819750 20626108 58 17695880286701147191 21421861 104 17769098939184983707 2255824 54 18271802402375734949 23419403 2 17050261631035609430 23558518 356 18052235578275420550 238 59 18411710867627273395 350125 39 17762353804868966956 394222 165 18201145616305879435 474 4 18341884225510950397 513532 50 17171205492857857727 70251023 43 17621049655044024263 9999458 23 18410847759415421973 > 530.82 5.84 4.89 2.34 7.1 0.83 -1.25 1.74 2.32 -5.2 -0.95 1.19 -0.36 0.15 > 1155.484 > 286.5 > 2 5 10 $$$$