60192578 -OEChem-04242413053D 66 70 0 1 0 0 0 0 0999 V2000 0.3539 4.3377 1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 4.3600 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 -1.4891 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2028 -1.2237 0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 2.6367 -0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 0.7903 -0.8396 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6438 -0.1501 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 1.2818 -0.3931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0660 1.9229 -0.8461 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6388 3.2002 -0.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1997 0.6893 -1.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 1.2486 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1738 3.3952 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 3.1723 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 2.1402 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 1.9018 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -0.0127 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3408 -0.3805 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 1.2937 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6334 -0.6207 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 0.0324 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 -1.7540 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5004 -1.3879 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 -3.2724 0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3040 -2.3417 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5552 -3.5532 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.5903 0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6722 -1.1058 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1228 -1.1135 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9465 -0.6893 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 -2.4623 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9587 -1.6294 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4224 -3.4022 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6967 -2.9859 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1900 -2.2382 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 0.7039 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 2.1096 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 4.1073 -0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.2476 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9278 -0.3465 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1956 3.7867 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 2.4685 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 2.0805 0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 2.5011 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 2.8843 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.5582 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 4.4512 2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7525 1.8155 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 -1.6058 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 0.8059 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6890 -1.4656 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4754 -0.3399 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4828 -1.5756 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1423 -3.7311 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 -3.7001 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2630 -2.6252 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7077 -1.8632 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5963 -3.6673 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1177 -4.4808 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1584 0.3664 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4512 -2.8720 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2179 -4.4591 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4354 -3.7689 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3979 -2.7667 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9219 -2.9223 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1176 -1.7378 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 47 1 0 0 0 0 2 14 2 0 0 0 0 3 18 2 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 20 2 0 0 0 0 17 46 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 3 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 60192578 > 1 > 1 57 25 62 93 19 83 78 73 87 44 63 34 96 47 13 80 29 85 38 94 33 98 36 90 22 43 21 54 91 65 39 41 92 81 75 7 53 72 77 32 60 14 67 40 30 31 23 59 76 46 55 89 49 18 52 17 6 74 70 69 86 48 10 99 56 27 50 82 45 66 84 28 95 11 71 35 42 64 68 12 9 61 58 16 88 20 24 51 37 8 26 4 5 15 79 2 97 3 > 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 > 8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 22 23 24 25 26 rings 6 12 16 17 19 20 21 rings 6 28 30 31 32 33 34 rings 6 5 6 8 11 14 15 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0396774200000001 > 103.6657 > 56.129 > 10100884 174 18334011696845408938 10209105 3 18408318870282948703 10411042 1 18408885152709271397 10930396 42 15339119035871261339 11672396 167 18267861856705024407 117089 54 18409733937226367954 12013929 2 18113613501021823335 12013929 94 18411702063983851966 12107183 9 18270970176102074799 12539745 222 18060142003276913993 13248334 5 17975414938278982461 13947934 56 18333445430718195013 13947947 140 18335697217736402046 14040221 304 11025791002908048962 14347424 109 18058451087928004129 14725015 67 18410008862340327499 14965480 1 17916878903155882542 15064986 266 17313392218721297709 15152005 304 18337120058782201722 15198563 99 16153972605111269351 15274700 208 11891626771162320702 15347591 1 18408321090449426732 15419008 145 18343590625673248681 15684393 108 18041001778302385950 15685185 35 9655571912219726899 15773216 30 18190184684280464604 15779827 34 17488193587018977262 15803439 3 14273455873102737176 16067689 302 18411136974925805172 16067689 68 17988371390385018395 1818759 1 18334296465898270662 19246450 95 17988929938518764831 19301679 30 18201445736052081382 19841028 212 18334575776321571690 2026 5 18187359888189116170 208703 8 18408879638123542458 20982279 24 17894927221350292387 21130935 74 18051131690830317739 21267235 1 18335419067343362134 23522609 53 18046941361686154005 23569917 315 18191303777149693050 23569943 247 18409729599778891555 25242607 90 18341040904213327338 25269216 80 15574709197705397983 255183 451 18114181952174243388 3383291 50 18333444353013771722 3918712 181 9007053557452465246 406291 66 18333728014249816882 439807 62 18260267486144801501 44280117 145 18262236600466182940 4461854 278 18060416928761639374 5028188 123 18264213509819656236 54039377 194 18334576836967860862 54728670 133 15482113743697886576 5718773 13 18408601466092713926 57303763 176 18341609280340419925 57527293 21 17130974521111474060 57527295 17 16081916032880385404 5937810 71 11675146043998502871 636775 8 18409169883993489478 9896288 288 18127974109267010128 > 681.86 32.56 5.31 1.12 4.24 2.79 0.17 -51.59 6.5 -0.43 1.09 0.49 0.31 0.67 > 1467.312 > 372.2 > 2 5 10 $$$$