24980150 -OEChem-05092419473D 55 57 0 0 0 0 0 0 0999 V2000 4.3338 3.9776 -0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -4.4796 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 1.1540 2.8139 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2479 1.6569 1.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 -2.8082 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4483 2.9715 0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1871 1.4798 -0.2882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 -4.0495 -0.4277 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 0.9688 1.7346 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9942 -1.0490 -1.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 2.4108 -1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 1.6831 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 0.2012 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 3.8429 -0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 3.1543 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -0.0582 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.8233 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -2.3664 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -1.3419 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -2.1071 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -3.7052 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -3.1011 -1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 -5.3740 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 -2.3250 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.0271 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 1.2023 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -0.2487 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 2.2099 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 0.7591 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 1.9884 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4137 4.2039 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 2.3148 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 2.1719 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 1.3801 -1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 1.0747 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 4.1486 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 4.5294 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 3.3309 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 3.4561 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -0.6391 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -1.5482 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -2.8975 -1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 -2.4272 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 -3.6491 -2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -5.2898 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -6.0057 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -5.8386 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -0.8018 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 1.3874 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 -1.1718 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7164 3.1403 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 0.5819 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1477 4.8699 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 4.0703 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 4.6931 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 21 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 24 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 48 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 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 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 24980150 > 1 > 2 42 74 100 95 97 44 89 32 10 3 85 60 48 34 11 25 62 102 43 33 24 49 76 26 36 40 61 80 83 86 64 73 23 67 7 82 69 84 8 96 68 54 51 94 22 37 87 50 81 15 92 47 56 98 19 57 78 31 45 4 71 35 72 101 5 53 52 1 99 46 28 58 18 39 55 88 90 63 41 38 65 77 21 93 70 16 79 66 91 59 30 9 75 13 27 20 6 12 29 14 17 > 39 1 -0.56 10 -0.55 11 0.37 12 0.37 13 0.1 14 0.28 15 0.28 16 0.13 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.36 23 0.3 24 0.57 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 0.08 31 0.28 4 -0.52 40 0.15 41 0.15 42 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.84 8 -0.66 9 0.91 > 10.2 > 12 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 6 1 7 11 12 14 15 rings 6 13 16 17 18 19 20 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017D2AB600000002 > 124.7052 > 60.981 > 10165383 225 18127426759019936699 10483366 6 18195259810815396942 10675989 125 18125724487118185041 10688039 33 17257089264725625935 10937287 8 18410574011095348031 11059845 2 18123719154809545728 12107183 9 18262501690141996730 12156800 1 15609696962759566707 12788726 201 18051114093711327359 13965767 371 17968089802898175764 14114206 34 16988018136391322137 14251764 75 18341905077856909777 14713325 29 17760093217356820398 14790565 3 18410578417605426732 15082195 135 18264751187705810893 151778 21 18338801109244424429 15210252 30 18123477068286477966 15439362 3 18411989057503174732 15463212 79 18191859243981674296 18785283 64 18193841436346141355 19319366 153 18343864398802529329 21033650 10 17757006854153197388 21315764 21 18124032330623376177 21641784 216 17257111774706941668 21859007 373 17696192891949868604 23569943 247 16159282241546583016 3493558 16 16671616365549799076 3610482 184 17608666238407388724 38695281 34 18409449202174053976 469060 322 13697817714051762306 5252454 2 18272931652604780441 5283173 99 18125446564859668908 57724786 102 18196375819259997641 581034 39 18266721636485342080 5895379 119 17904467851696556512 6700243 42 16756673459866855534 7808743 9 18194964269081949122 9849439 229 18341879814721929945 > 582.83 10.02 7.23 1.43 8.85 4.48 0.59 -15.26 -0.24 -1.84 -1.06 -0.4 -0.32 -0.92 > 1236.73 > 324.9 > 2 5 10 $$$$