60194059 -OEChem-04262410053D 61 65 0 1 0 0 0 0 0999 V2000 1.3242 4.0270 0.1545 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 3.3313 -1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 5.0865 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 3.7881 -0.3458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4020 -3.2346 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -1.5576 -0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 2.5507 0.0718 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9335 0.9458 0.4293 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6164 0.0205 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -1.1043 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.2016 -1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 1.3889 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8357 -3.1701 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 0.0474 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 -1.2987 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -0.4477 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 -1.8087 -0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2706 -3.6046 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -3.3006 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 2.6250 0.4073 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6004 1.2368 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -0.9950 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 -0.4007 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 3.5474 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -2.3852 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -1.1234 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 4.1933 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 -3.1209 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 -2.4977 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6310 -2.5373 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -2.0629 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -0.9020 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 0.6522 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -1.0693 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 1.4745 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 1.4406 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -3.9299 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 -0.4296 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -2.1537 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -0.6892 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1593 0.4692 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7113 -1.7961 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 -1.0192 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0088 -2.9069 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4748 -4.6422 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 -4.1335 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9506 -2.4024 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 2.9871 1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 1.6234 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 4.6018 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 3.3457 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 -2.8994 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 -0.5778 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 5.1456 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 4.2225 2.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 3.3910 2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -4.1905 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 3.9241 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4360 -3.2761 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8040 -1.7996 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6929 -2.0966 1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 24 1 0 0 0 0 2 58 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 49 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 14 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 60194059 > 1 > 1 12 3 13 14 11 10 9 18 8 16 4 5 15 17 7 6 2 > 37 1 1.33 12 0.36 13 -0.19 14 -0.18 15 0.27 16 0.27 17 0.37 18 -0.2 19 -0.2 2 -0.68 20 0.54 21 -0.33 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 0.11 28 -0.15 29 0.08 3 -0.65 30 0.28 37 0.1 4 -0.65 44 0.1 45 0.1 46 0.1 47 0.1 49 0.27 5 -0.36 52 0.15 53 0.15 57 0.15 58 0.4 6 -0.81 7 -0.85 8 0.03 9 0.18 > 7.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 5 8 14 21 22 23 rings 6 22 23 25 26 28 29 rings 6 6 9 10 11 15 16 rings 6 7 9 12 14 20 21 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967D0B00000001 > 82.9179 > 61.09 > 10411042 1 18410856551219348707 10622 236 17485629770642312159 1100329 8 18341340985621509985 11056379 131 18051985718964640070 11135609 149 18195504091180080687 11578080 2 17750774688501902421 11963148 33 17335335421665508679 12107183 9 18271262551494851859 12160290 23 17686940165496392934 12342043 65 17058385674190052206 12403259 226 18410290306856530645 12788726 201 18191889846093682710 13140716 1 18271245993821230632 138480 1 14735639549691862227 13911987 19 17541650621915162445 13955234 65 18054232308365381875 14068700 675 18261395495245051134 14347332 77 18334858260321028990 14394314 77 18338238154627083002 14508225 48 18339631274877800823 14790565 3 16537641363204996490 14844126 61 18119816802704580418 14863182 85 17689159332439200741 14866123 147 18268717113193731331 15042514 8 18268433425580999042 15324884 4 17914020185000066936 15876981 60 18190470363749557038 15927050 60 17620759813539976015 15968369 26 17683801394986383199 16087824 20 18049724019631405257 17492 89 18267866275862180035 20028762 73 17406552988169611182 20600515 1 17915755179619986016 20775438 99 17834912629990252837 21049683 271 18265624349845219572 21703447 108 18410282611140741698 21796203 349 17977988753317965594 22956985 138 18338792429310659296 23366157 5 18193002744532821845 23559900 14 18341322388291558507 255183 313 17838916840690088313 255183 451 18341897428108712111 32027 91 18338231678497362779 3504750 166 17611737913329495282 4409770 3 17975412421585382437 463206 1 18335144210437813331 484989 97 18189332382311447557 59755656 215 17979642552403345677 6058803 2 17913780676692455371 6138700 20 18051138291747158980 6673363 416 18341346518403888190 6679774 75 17759503853797524448 6700243 42 17771377217545935398 70251023 43 18408325509906632867 77188 2 18411419518526173276 7970288 3 18410855468956817907 9981440 41 17328307939833848320 > 582.82 10.91 7.02 1.14 3.1 7.53 -0.03 -20.72 0.22 1.46 0.2 0.7 0.69 0.34 > 1240.219 > 329 > 2 5 10 $$$$