60193819 -OEChem-04262402283D 66 71 0 1 0 0 0 0 0999 V2000 -7.8940 3.3631 -0.1475 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0582 2.3807 -2.5931 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -3.4923 2.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 2.0853 1.4669 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6597 -5.1364 -1.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.5278 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -0.0019 1.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -3.1753 0.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 0.2442 0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 0.3412 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 1.3274 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 1.0141 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 0.5711 2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4664 -1.1593 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 -1.9167 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -1.4812 1.2762 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4826 -1.9662 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 2.8471 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -3.2357 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -2.2044 2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 0.8746 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8217 -1.7825 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 2.9852 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -4.3170 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 -2.8566 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -4.1046 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 2.7302 -1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 3.3678 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.7902 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 2.8580 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7984 3.4959 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5609 3.2409 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2733 0.0146 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 2.1032 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -6.3901 -1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 0.5520 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 2.6407 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1253 1.8650 -1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 0.9045 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 2.2222 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 1.8015 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 0.3515 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 1.6361 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4768 0.0632 2.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7343 -1.7164 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 3.1061 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 3.6015 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -3.9491 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1428 -1.6735 3.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 -2.3044 3.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 -0.8230 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 -5.2624 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -2.7051 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 -0.7272 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -3.9327 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0724 2.4289 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 3.5689 1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5296 2.6588 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 3.7935 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -1.0100 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 2.7447 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 -7.0933 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7022 -6.7957 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 -6.3273 -2.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 -0.0516 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 3.6609 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 3 55 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 48 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 33 36 1 0 0 0 0 33 60 1 0 0 0 0 34 37 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 M END > 60193819 > 1 > 1 38 9 51 12 10 15 73 22 50 68 45 46 69 53 78 74 61 17 43 62 36 71 60 27 56 77 72 79 58 18 59 24 42 35 55 19 31 33 39 16 67 29 30 34 32 4 49 5 76 52 11 65 57 3 6 21 14 25 41 75 44 54 63 47 64 7 26 40 66 37 23 70 8 20 2 13 48 28 > 51 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.19 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.12 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.19 4 -0.57 48 0.27 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.66 8 0.03 9 -0.55 > 8.2 > 14 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 36 37 38 rings 6 7 10 13 14 15 16 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C1B00000001 > 120.4794 > 71.232 > 10190206 1 18263358243168449980 10794284 68 18189914174106567451 10952577 141 18187663396300771508 11386260 185 17189507198968810655 11410812 94 18338523066733022156 11445158 3 17684913726917393390 11621639 254 17755601660807504116 11991303 11 18409446981786212213 13540713 4 17773585212967257760 13540713 5 18188190062480635178 13690498 29 18198627837536292262 13757389 114 18412269462695295101 13911987 19 18341332176649120529 14114211 80 18270408174508829209 14294032 229 18410581712098446793 14556957 393 17973174103979813428 14790565 3 18269545058213126457 14930077 153 18190187977818253964 15198563 99 18195526119824384879 15392192 104 18338521812713646785 15444296 8 18056202620565524463 15705408 1 16902415388117773703 16090146 7 17915461588730698034 17980427 26 17023734599029977266 18365409 1 18411698824940117053 20505436 4 18186522068411367432 21033650 10 18190174770872829346 21365058 27 18342462487639869429 21583282 1 17896331229105735030 21772528 278 18342737374062973605 24771750 20 18127413354538022639 3103668 31 18268985561566515439 3388396 114 17397284092611679428 3552219 110 15361109426923320728 44426701 291 14907317811292722181 563151 40 18409731755313754011 6036956 94 17466244328245426940 6058803 2 18189310464608331978 6703917 75 18271816687991310393 6898599 12 18411422842820447652 9658208 31 18200860838167386096 > 729.94 17.31 7.69 2.02 17.45 10.59 -0.29 -23.93 11.02 -14.53 3.66 2.24 0.51 -4.99 > 1611.756 > 394.8 > 2 5 10 $$$$