53383495 -OEChem-05062409383D 49 54 0 1 0 0 0 0 0999 V2000 0.5534 -1.0510 -1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 -2.9349 -1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 0.7781 0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 0.8160 1.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -0.7917 -0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 -0.2653 1.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6645 1.1119 -2.3965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 1.3206 -0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7912 0.4170 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 1.4922 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 1.6543 -1.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -0.4128 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 0.9561 1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 -0.2031 1.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 -1.1949 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -0.9344 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 2.7135 1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 2.4796 -2.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 1.6448 2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -0.3383 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -2.2452 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8932 -2.3997 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 3.3901 2.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 2.8567 3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 2.7671 -3.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4521 -1.5440 2.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0331 -2.5577 1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6792 1.4135 -3.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7451 2.2279 -4.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 -2.9431 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -4.1380 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -4.0854 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 2.2815 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 1.7025 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 3.2060 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 2.9045 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 1.2334 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 0.4499 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -3.1932 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 4.3338 3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 3.3805 3.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 3.4113 -3.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3408 -1.6941 2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -3.4837 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 0.9680 -4.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 2.4386 -5.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -2.6353 0.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -4.9377 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -4.7506 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 21 1 0 0 0 0 2 32 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 11 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 22 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 25 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 30 2 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 29 2 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 53383495 > 0.8 > 8 32 33 16 46 15 9 40 42 30 37 28 24 34 45 29 27 31 5 44 35 14 43 7 41 26 3 38 23 4 19 25 10 13 1 39 11 22 18 12 21 6 36 20 17 2 > 48 1 -0.57 10 0.12 11 0.17 12 0.63 13 0.18 14 -0.15 15 0.23 16 0.53 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.05 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.48 30 -0.15 31 -0.15 32 -0.01 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.63 7 -0.62 8 0.62 9 0.01 > 4 > 12 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 4 5 9 cation 5 2 21 30 31 32 rings 5 4 5 9 14 15 rings 6 10 13 17 19 23 24 rings 6 14 15 20 22 26 27 rings 6 3 6 10 12 13 16 rings 6 7 11 18 25 28 29 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E914700000008 > 82.9713 > 61.056 > 10258939 38 17675928686300700318 10554248 39 18042978760913999619 107951 10 15754884733149913326 11227688 84 17628061301235747582 11421498 54 17612636531961509841 11445158 3 18193542579658701536 11578080 2 18262515892697537332 11582403 64 16532210076258662324 12128747 34 18271243816452341753 12156800 1 16548390330263707476 12160290 23 16952235518397571893 12293681 25 18116686587531670695 12363563 72 16806147995450304089 12788726 201 16009878199954896029 133893 2 17414959592562622560 13583140 156 17989201577524937601 13911987 19 18055035923503145848 14863182 85 17978521058795143595 15219462 58 18271798021346218669 15297060 5 17691153812113822944 15324884 4 18189314840899405101 15775530 1 18192125167077049602 15878777 1 14832415805889678052 17974551 9 17988371373120480747 17980427 26 17702374229786740192 1813 80 17822024111549812887 20505436 4 16701176559204920128 20600515 1 17837234596299270261 20642791 268 17489866033797003026 21716022 299 17837820782083688166 21756936 100 16697509786906103952 22440779 20 18265342698353123325 23419403 2 18339348674229287853 23559900 14 18262254308426264803 25222932 49 17127898190814524551 3380486 145 17984106359232565046 3552219 110 17979391640603869510 376196 1 16822416253410233884 469060 322 16815686365973708736 484985 159 17330287069375274866 497634 4 17690028660111981078 563151 74 17916002707649884433 57527306 92 16589434318462372060 57527585 103 17906436741676467688 59755656 520 17483666077044340576 621550 5 18263938639363312662 9658208 31 17680686152591609925 > 621.9 8.43 4.98 4.08 8.8 3.32 -3.32 9 6.88 -5.6 -1.61 -0.09 -5.5 5.12 > 1414.698 > 318.8 > 2 5 10 $$$$