53383493 -OEChem-05032416563D 52 57 0 1 0 0 0 0 0999 V2000 0.6165 -0.8758 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.9980 0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 0.5090 1.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -1.0168 -0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 0.4203 1.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 0.5245 -2.5565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 1.3001 -0.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9995 0.2336 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 1.8700 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 1.5661 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -0.1195 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 1.5643 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -0.6402 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 -0.3911 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -1.5778 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 3.0251 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 2.8326 -2.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 2.4136 2.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -1.6149 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8725 -0.9312 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 3.8632 2.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6084 -2.8885 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 3.5584 3.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 3.0439 -3.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3599 -2.2405 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7407 -3.2033 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 0.7676 -3.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -2.8714 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 -1.5107 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 1.9969 -4.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -4.0237 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 -2.6628 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -3.9193 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 2.2134 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1998 1.3989 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 3.3463 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 3.6437 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 2.1815 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 -0.1822 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 4.7539 2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 -3.6436 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 4.2082 3.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 4.0224 -4.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2375 -2.5131 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 -4.2127 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6057 -0.0815 -4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.9673 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 -0.5377 -0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 2.1386 -5.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 -5.0020 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -2.5817 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -4.8164 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 35 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 30 2 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 32 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 33 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 53383493 > 0.8 > 8 29 10 27 12 6 22 26 9 4 24 31 5 28 3 14 11 25 21 7 16 32 23 17 18 1 19 2 13 15 30 20 > 51 1 -0.57 10 0.17 11 0.63 12 0.18 13 -0.15 14 0.36 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 -0.15 29 -0.15 3 0.03 30 -0.15 31 -0.15 32 -0.15 33 -0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 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 -0.63 50 0.15 51 0.15 52 0.15 6 -0.62 7 0.62 8 0.01 9 0.12 > 4 > 11 1 1 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 3 3 4 8 cation 5 3 4 8 13 15 rings 6 13 15 20 22 25 26 rings 6 19 28 29 31 32 33 rings 6 2 5 9 11 12 14 rings 6 6 10 17 24 27 30 rings 6 9 12 16 18 21 23 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 032E914500000008 > 101.2063 > 55.964 > 10258939 38 17603301583857353756 10554248 39 17825676819018762611 10764073 3 17985279469382995441 107951 10 16474330422783328390 11093857 51 17684949276573023870 11227688 84 17987215786869478254 11578080 2 18334569122948530756 11582403 64 16388371999319861076 12128747 34 18413668007337143033 12160290 23 16879607307947433293 12633046 712 18341898441694249773 12788726 201 17983035361840160386 133893 2 17343466090881543864 13583140 156 18059288881169914841 13636023 20 13407349767323748275 14856354 85 17699586753178209182 14863182 85 17689163721985116731 14918310 93 17389653404494134644 15219462 58 18271234010752133605 15297060 5 17473852973977597840 15324884 4 18188753055277759839 15775530 1 18191560043574699424 15878777 1 15792273956374846013 17980427 26 17629757035717004904 1813 80 17676492799794743279 20505436 4 16556502857776749832 21716022 299 17906496325483361084 21756936 100 16407593910683951464 22440779 20 18336550413000172485 23559900 14 18044389442305036835 24204213 148 17117207737773322615 24204213 265 18334852832405338543 244849 19 18339342124979356157 24893989 43 16454820027553418639 25222932 49 16694703872329972967 3552219 110 18121535442890655646 376196 1 16679704084936528796 437795 70 17822273679847907663 4394409 98 15661123870149082550 469060 322 16311559240782323688 484985 159 17617951231408878946 497634 4 17976282157274735462 563151 74 17915439800783247201 57527585 103 18122323706375050128 59444896 2 17400142569065779172 621550 5 18335428936824923164 6703917 75 17550683544008607704 86090 222 18114751558784226675 9981440 41 17116566515866011168 > 648.35 8.8 5.57 3.95 3.03 0.88 -4.25 13.17 4.32 -3.78 1.36 1.46 -5.83 5.5 > 1469.265 > 332.9 > 2 5 10 $$$$