62528 -OEChem-04192416193D 50 52 0 0 0 0 0 0 0999 V2000 -7.2489 0.3600 0.3556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 5.1900 0.3234 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3714 5.6380 0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 -0.3876 -0.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -3.6699 0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 1.0529 -0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 4.8317 0.3664 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4260 -1.6376 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -2.4069 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -0.1985 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 0.8223 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 1.7050 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -1.3035 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 -3.4373 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -4.4169 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 1.2085 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 3.0571 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9931 -0.8823 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -4.7601 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -4.6562 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 3.4676 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0033 2.5580 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -0.4619 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -0.9334 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0597 -0.0751 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8427 -0.5467 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6140 -0.1176 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -1.3530 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7643 -2.2290 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -1.7929 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -2.5686 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -1.7548 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3079 -2.1056 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 -2.8122 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -2.9567 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -3.9026 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -5.4103 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5262 0.5056 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 3.7419 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 -4.5908 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -5.4604 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -5.2391 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 -5.4174 2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -5.0287 1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -3.7626 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 2.8665 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3095 -0.4240 -2.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -1.2643 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 0.2578 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 -0.5843 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 62528 > 0.8 > 2 28 29 36 47 33 52 55 54 38 44 37 35 17 22 50 25 41 42 19 31 4 51 56 53 40 39 16 23 8 32 46 24 49 5 45 48 3 21 12 11 43 27 14 34 20 7 18 1 15 9 30 6 26 10 13 > 32 1 -0.18 10 0.01 11 -0.15 12 0.23 13 0.32 14 0.27 15 0.27 16 -0.15 17 -0.15 18 -0.14 2 -0.52 21 0.13 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.52 38 0.15 39 0.15 4 0.05 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.57 7 0.91 8 0.26 9 0.27 > 8 > 8 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 cation 3 4 6 10 cation 5 4 6 10 11 12 rings 6 11 12 16 17 21 22 rings 6 18 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F44000000002 > 57.4822 > 40.785 > 10074138 170 16967428415081677290 10411042 1 18196095434534755654 11265709 11 18195246611637292215 12293681 160 18118997791602789382 12516196 113 18266458702708608639 12522641 24 18261403192380074403 12549972 3 17967829232207705395 12553582 1 18194394494484523831 12788726 201 17615409160351198835 13140716 1 18194119856931107057 13533116 47 18408327675298020003 13590594 115 18123764053854182505 13757389 114 17324091806578645020 13785724 45 18198349450778210967 138480 1 18411699846672607142 13955234 65 18409167736018977571 14790565 3 17979074117349887029 15042514 8 17618223901533411607 15081414 286 18412540977226036662 15775530 1 17970603234992600309 15878777 1 16192497460343148086 15927050 60 18267589189709153823 16087824 20 17547575873498907181 16992752 21 18050859810510554862 17980427 26 18198051671989367084 1813 80 17986120608146545671 19784866 34 18124877017414669709 20101258 96 18051703139806566986 20505436 4 17772481329152003231 21033648 29 17837206348474399393 21049683 271 18188785967253628726 21120745 212 17905900175870617254 2132832 1 18058733481858391729 21344244 78 18270386197176558691 23559900 14 18410011023031072595 23845131 108 17975411631406436523 3091708 16 9215158139724431070 376196 1 17556579073379005156 4058900 60 18193009320175705368 5104073 3 18046619285818585257 513202 73 17480864125726401439 5385378 56 18411984701968317553 6058803 2 18131350843669214959 633830 44 18057044833445301045 6697151 62 18193254335971118935 77188 2 18267869376257946254 79837 15 17615968145949124515 9896288 288 17255678024867249136 9981440 41 17977943815443580977 > 525.85 11 8.06 1.24 21.26 9.21 -0.24 -9.42 0.37 -16.3 -2.74 -0.09 -1.42 0.32 > 1113.94 > 298.7 > 2 5 10 $$$$