3226478 -OEChem-04192417203D 50 53 0 1 0 0 0 0 0999 V2000 1.0791 -3.2509 -0.0558 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 3.0595 -0.7396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 1.0815 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 2.2792 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 0.8944 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.7443 -0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 -1.2746 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5961 -0.2308 0.6889 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5582 -1.2005 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3063 -0.7790 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.4531 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 -0.9446 -0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -1.4274 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 1.0652 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2764 2.1550 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 -0.8244 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 0.4135 -0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7385 2.4157 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 -1.4705 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -2.8413 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -1.5795 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 0.0089 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 0.0472 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 1.1588 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -1.0304 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8848 1.1943 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 -0.9947 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6097 0.1176 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9642 2.2490 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2629 0.1450 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -1.0201 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 -2.2535 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8006 -1.3212 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9664 -1.7945 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1735 -0.2806 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 -2.3668 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 2.0159 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 0.8905 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9356 3.4878 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3587 1.8875 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0110 2.1316 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 -3.6174 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -2.0911 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 2.0006 0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -1.8970 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5043 -1.8293 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6931 0.0802 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 3.1897 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3629 1.4398 1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3440 2.2102 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 20 42 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 3226478 > 0.8 > 1 31 43 74 73 66 27 57 89 28 22 38 23 62 34 72 69 29 56 82 25 94 30 96 86 33 64 81 24 91 26 76 84 53 71 32 85 12 87 79 13 98 88 15 52 78 3 70 83 37 68 58 65 10 44 48 49 46 101 36 11 90 19 9 75 63 60 97 21 40 59 16 35 93 99 14 80 7 92 47 51 20 61 39 55 95 77 42 45 50 102 54 41 2 100 8 6 18 4 67 5 17 > 37 1 -0.08 10 -0.14 11 0.12 13 -0.15 14 -0.15 15 0.57 16 0.05 17 -0.15 18 0.06 19 0.17 2 -0.57 20 -0.11 21 0.44 22 0.54 23 0.09 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 4 -0.36 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.3 9 0.14 > 6.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 19 20 21 rings 5 5 8 9 10 11 rings 6 10 11 13 14 16 17 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00313B6E00000001 > 94.1975 > 40.683 > 10 15 18260828237423010042 10369192 42 18413388726777133743 10411042 1 17902800988243866667 10835480 77 18335983057127424317 11315181 36 18060140934452263129 12107698 1 16226047803576454260 12133447 93 18337967692342347036 125118 31 18334580157473517796 12838862 33 18337938056740670252 13248334 5 18123188996283497726 13673619 4 12179835118389327766 13911987 19 17560796581915170263 14251764 18 17967252000939618754 14394314 77 18340773641700780201 14933364 13 18410014338502803038 15183329 4 15626222403291465332 15289351 153 18269833134543644906 15461852 350 18060135462326272783 16989713 51 17559946796829716663 16990350 14 17615693273092834132 18608769 82 18340487863155568163 19315958 150 18343304791235634028 19611394 137 17823997803978641627 20157964 124 17917717894734943118 20281389 69 18408323298393756538 21033648 29 18340195384762464440 21130935 74 18187647968303269482 21756936 100 18410851105184947775 22224240 67 18334575758688632118 23559900 14 17976820888061158891 23569943 247 9725989043821273236 24771293 8 18335422370257972949 25223398 141 16486399035856188774 2838139 119 18412822516510972174 3411729 13 18260830350241802594 4073 2 17967823759650016370 44280117 145 18129379457959968351 504843 32 17560516321892732662 5104073 3 17969229937060152787 5385378 56 18115024104887476554 54039377 194 12613018489461048640 5718773 13 9150876279355369809 5758199 1 18410858763095539355 5937810 71 17917437471914814449 59682541 35 18261964032913748275 636775 72 18409729539391009377 9689198 14 18343303656420048428 > 568.1 27.1 3 0.85 21.17 0.09 0.08 19.97 2.72 -0.9 0.02 -0.14 0.03 2.45 > 1231.21 > 314.9 > 2 5 10 $$$$