3163412 -OEChem-04262410313D 41 44 0 0 0 0 0 0 0999 V2000 -0.8752 3.0063 -0.2093 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.2274 -2.5662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 0.7385 0.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 -0.0970 -1.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -0.7839 0.8423 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 0.2721 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -1.8242 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -1.1183 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.1242 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -3.2172 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 -3.9116 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2168 0.2749 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -0.0858 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -1.8187 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -0.8157 -1.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -3.2123 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 0.9822 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 0.2734 1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6254 -5.4019 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 1.1288 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 1.3347 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 0.9802 1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 2.5635 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 3.5929 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6744 4.8323 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 4.6583 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -3.7620 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 -1.3663 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 -3.7434 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 0.1482 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 0.7246 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.2594 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 0.0065 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 -5.7358 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 -5.8161 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -5.8190 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 1.8844 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2681 1.2551 2.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 3.4997 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 5.8022 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5785 5.4224 -0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 22 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 3163412 > 0.8 > 1 23 17 16 21 24 4 18 20 9 10 8 15 19 2 22 3 12 6 13 7 14 11 5 > 38 1 -0.08 10 -0.15 11 -0.14 12 0.12 13 0.18 14 -0.15 15 0.63 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 -0.05 24 -0.15 25 -0.15 26 -0.11 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.37 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 -0.63 6 -0.55 7 0.09 8 0.36 9 0.12 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 23 24 25 26 rings 6 12 13 17 18 21 22 rings 6 4 5 8 12 13 15 rings 6 7 9 10 11 14 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0030451400000001 > 79.1384 > 45.703 > 10074138 170 18266150951179211488 10165383 225 17620520884434608321 10411042 1 17905891727179777186 10937287 8 18194397788787152153 1100329 8 18120940761782102931 11059845 2 18120909769535674200 11552529 35 18261942064066370922 11582403 64 17413830342228114666 11725454 13 17702641303605965730 11763715 3 17828780760905589990 12107183 9 18118388554950037762 12156800 1 11188891518795956469 12173636 292 18410290268465647231 12236239 1 17388247103279019586 12788726 201 18116161141269451650 13009979 54 17897165934604126834 13140716 1 18193274328289488185 13583140 156 17988072413796455826 138480 1 16752684963708692385 13911987 19 18334283263579837901 13965767 371 17608089758615887812 15684970 41 17398986119505381770 15876981 60 18117283777370583932 15961568 22 17763178447016554264 16988056 13 16606306976292219204 17818456 19 18334283263305745386 17980427 26 17836064690104947646 20567600 299 16896797961609826645 20600515 1 18054243282297239363 21033650 10 18116736147939689188 21133410 127 17247536772413816948 21133410 221 17484479608385931216 21304303 282 18194088912103359039 21591340 35 17407962085531041384 22149856 69 17904224546580087329 22956985 138 16748452458211846658 23419403 2 17252554268702784135 23557571 272 18200047264187625470 23559900 14 18269850834183616894 238 59 16414620567711603580 24771293 8 18200882868072453401 3187 122 17907836737468635336 469060 322 18194141800457574283 550186 7 18342464763687245454 57124632 79 17760926242853275361 6700243 42 17623614055968180830 7808743 9 18409737253062316328 84936 182 17764590915298154097 90316 7 18266743678104277491 9849439 229 18194117413274986257 9981440 41 18263922129688570529 > 512.24 7.83 6.92 1.34 10 1.42 -0.47 3.48 2.18 -10.95 0.37 1.57 -0.29 0.59 > 1124.94 > 276.6 > 2 5 10 $$$$