51378330 -OEChem-04242406193D 37 39 0 0 0 0 0 0 0999 V2000 2.8965 1.9304 0.1367 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7047 -0.0329 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -1.9401 -1.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -1.8198 1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 1.5989 -0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 1.0342 0.9464 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6506 -0.2520 -0.8912 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -0.5573 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 0.7090 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 1.0131 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 0.9537 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 -0.1575 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0033 -0.1775 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.6183 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -1.4580 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -0.9515 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 -0.7628 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 1.0329 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 -1.0819 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2937 0.1913 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -0.7674 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 -0.5327 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9978 0.4095 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3503 2.6132 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -0.6607 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 2.5458 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 -2.4575 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 1.9686 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 -1.6876 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1661 1.5394 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0639 -1.7718 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1386 0.5717 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1047 -1.5295 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2862 -0.5967 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9275 1.4152 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7489 0.4977 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0287 0.0570 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 20 2 0 0 0 0 6 28 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 1 6 1 M END > 51378330 > 0.8 > 1 39 23 27 45 35 13 28 10 25 41 12 24 8 9 22 14 7 32 51 18 11 38 15 33 5 6 34 44 17 3 42 16 21 47 36 20 37 30 2 4 46 40 31 43 50 48 29 26 19 49 > 31 1 -0.24 10 0.1 11 0.64 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.69 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.21 21 0.63 22 0.28 24 0.4 25 0.15 26 0.15 27 0.15 28 0.46 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.55 6 -0.18 7 -0.66 8 0.09 9 0.46 > 5 > 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 donor 6 1 7 8 9 11 16 rings 6 10 12 13 14 17 18 rings 6 6 8 9 15 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 030FF89A00000001 > 74.6516 > 45.734 > 10 15 18341039805756429376 10354089 29 14979955869996821858 106641 1 14549012209091312727 11719270 70 18343021090464083566 11796584 16 16950569912736452546 12166972 35 16298106501199223076 12236239 1 15841837737442058093 12390115 104 9727091853751537443 12516196 113 17846781810693399105 12596602 18 15841559552532031191 13402501 40 18409731763819383426 13533116 47 17203615856490564942 13668630 136 15285361708274075698 13685833 64 18335139790910034473 13914758 101 15864345805846611591 14251752 14 16515680031647454535 14251764 18 18413674608047748929 14294032 229 16154818022084108901 14341114 328 15985385590487337918 14848160 23 18334292063477053914 15183329 4 12973882593876957942 15188451 53 17894624830188051026 15475509 35 17750214960649165986 17857418 61 18201718483407456463 19141452 34 18341897441673712567 19377110 9 16702304542107214051 1979834 28 17917998269846260310 20281389 69 12175626165606487178 20374829 77 18113903779810591499 21150785 3 15213022656840147958 21267235 1 18259990365937855384 21304304 249 18335139770237531758 21623969 137 18131071528111767686 21781051 124 16371306501425940571 21859007 373 17968643944333180621 22224240 67 17775278392106809538 23198884 109 13912324582068543151 23559900 14 18114462383152140425 29717793 49 15864073161211969486 3004659 81 17530687623380924028 335352 9 18113336432153485767 347723 3 16877942741842530505 4325135 7 17632574954847865335 4340502 62 17203609293875203110 465052 167 18409167710718464034 5104073 3 18129097827979027624 59682541 35 18059850710083923186 59755656 215 17748821895821448491 59755656 520 14273456994584566401 8988823 20 17917992797409338385 > 444.63 18.97 1.74 1.05 17.61 0.13 0.13 -4.63 -2.56 -0.87 0.14 -0.63 -0.31 1.48 > 952.864 > 245 > 2 5 10 $$$$