60192380 -OEChem-04182408583D 66 71 0 1 0 0 0 0 0999 V2000 0.2237 5.5751 1.0624 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -4.7283 1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 -2.7143 -0.9585 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -1.9414 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 2.1295 -0.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -1.4859 0.2353 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -2.9607 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 4.7484 -0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 0.2810 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 1.6309 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3731 1.0781 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 -0.2370 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -0.8537 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 -2.6473 0.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4573 -2.1566 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3022 -0.8432 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0644 3.4510 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -1.6721 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -2.1891 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 -0.5240 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -3.4092 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 -0.5341 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 -0.6164 0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 0.1408 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 4.5331 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 0.5600 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 0.4753 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 -2.5887 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8479 0.4671 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -0.2464 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 -1.5914 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 6.3909 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 5.8140 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -3.3357 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 2.1547 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 1.6001 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 0.6000 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 1.3824 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 0.5344 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 -0.4995 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -3.3176 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 3.5253 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 3.6455 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -3.9713 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.4339 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2212 -3.4780 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -2.9386 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 -1.5014 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 -0.4018 -2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -0.5401 1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 -1.5990 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 1.1990 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6624 0.4836 -2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5256 1.5430 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4882 1.4538 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 0.3382 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -3.6507 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5543 1.3040 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4438 -0.4537 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4099 0.5203 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -5.1963 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 7.2253 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 6.1351 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 -3.8358 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1262 -3.8163 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6784 -3.4318 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 32 1 0 0 0 0 2 21 1 0 0 0 0 2 61 1 0 0 0 0 3 18 2 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 25 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 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 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 60192380 > 1 > 1 45 51 6 53 49 16 42 22 10 13 28 39 8 44 46 17 27 47 37 30 38 4 50 18 21 35 2 33 31 52 41 40 48 34 25 12 24 14 7 11 36 26 5 15 29 23 43 3 19 20 9 32 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.45 18 0.57 19 -0.15 2 -0.68 20 0.06 21 0.28 24 -0.15 25 0.2 28 -0.15 3 -0.57 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 44 0.27 5 -0.69 52 0.15 57 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.16 > 8.4 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 32 33 rings 5 7 13 15 16 19 rings 6 16 19 24 28 30 31 rings 6 20 22 23 26 27 29 rings 6 6 9 12 13 14 15 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396767C00000001 > 84.8317 > 71.232 > 10050765 1 18195245744866203607 102385 1 17976823408436692075 10305334 12 17031584274470514808 1100329 8 18337115656502831659 11049842 53 17465673681188293804 11331351 85 17845660239744591861 12058002 1 17629517208901045903 12166972 35 18272647970436885707 12293681 160 18114738214204155843 12788726 201 18190175677111013314 13540713 4 17970626514422420427 13590594 115 18340491058753862729 140371 6 18341337772452780800 14068700 675 17988638563247129841 14849402 71 18411990182705212137 14955137 171 18335998518445415059 15081414 286 18411704287452552191 15082195 135 18125425660694618479 15198563 99 18124318207619987324 15230672 131 17615404093340420164 15351339 4 17825094910192694219 15439362 3 18266454494036134861 15664445 248 18272104815539508172 15775530 1 17682412690209517603 15927050 60 17908428309247497924 16087824 20 18122908621482617853 16090146 7 17098368353402955234 16988056 13 18339626911059893189 19246450 95 17549521351992357816 20238998 120 18339923714521487008 21057603 323 17619631276970541556 21796203 349 17904525927669223401 23559900 14 18340481278543058785 23576562 1 18338785789681578103 23929065 36 18051390909117624314 24771293 8 18200863080762657200 24771750 20 18121228828821405029 283562 15 18119814603665630106 3178227 256 18263098673443048195 3534868 343 18263938635648958694 4353968 344 17981322297323878246 5171179 24 18339066147334476901 6004065 56 18410569609054764099 6700243 42 17700161836719600308 79837 15 17185022874188578617 9981440 41 17617374430433334817 > 666.02 12.47 8.48 1.19 6.77 17.86 -0.06 -9.72 3.71 -9.28 -2.63 1.21 -0.12 0.96 > 1439.659 > 371.5 > 2 5 10 $$$$