22319243 -OEChem-05082405333D 43 46 0 0 0 0 0 0 0999 V2000 1.0050 2.2600 -0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 1.1158 -0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -2.7111 1.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 -0.0698 0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -0.0739 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 -1.2925 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 1.2178 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4758 -1.2368 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 -0.1377 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 -0.0740 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 2.3218 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -2.5625 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3364 -0.7312 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 0.5849 1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 2.3086 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.4949 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 -0.7294 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 0.5865 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 -0.0706 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -3.5143 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 3.4684 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 4.6548 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 4.6416 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -4.6949 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2413 -3.8715 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -4.8847 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -2.1835 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7369 -0.1551 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -1.2453 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7451 1.0985 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 1.4300 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 3.5404 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -1.2440 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 1.1025 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -3.3606 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 3.4609 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 5.5650 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 5.5443 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -5.4651 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 -3.9703 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -5.7968 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3378 -0.5450 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3048 0.4089 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 19 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 20 2 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 22319243 > 0.6 > 1 8 11 3 7 10 9 6 5 4 2 12 > 43 1 -0.57 10 0.03 11 0.12 12 0.34 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.01 6 -0.03 7 0.62 8 -0.15 9 -0.04 > 3 > 8 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 10 13 14 17 18 19 rings 6 11 15 16 21 22 23 rings 6 2 5 6 7 8 9 rings 6 3 12 20 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0154908B00000001 > 109.1426 > 40.597 > 10050765 1 18410572916965773400 10074138 170 18194091111047376616 10319926 262 18268973368496727962 10411042 1 18122062275836785370 11056379 131 18338528520824178782 11991303 11 18187367567041339878 12107183 9 18052837015953690075 12160290 23 18189872306300973311 12293681 4 18339068393754730111 12553582 1 17979644751168398302 12788726 201 18189349024707799690 13052359 8 18408885101026563293 13140716 1 18265334095717862017 13540713 4 18131068252032701096 13590594 115 18120380006620494587 13690498 29 18198080234265787718 13692114 37 18196073465924638475 13757389 114 18263377918836087588 138480 1 16609416386769497573 13955234 65 17330561943203172089 14790565 3 17978792303202154428 14844126 61 18408881867069476122 15042514 8 18337957891073515131 15230672 131 18121507852506861486 15664445 248 17332265580387832092 15927050 60 18266739069757817134 15950262 2 13822280373027067968 16087824 20 18410573995023462407 17539 30 18339918315836890255 17980427 26 17619898470569226021 1813 80 17980493569602128038 19301676 85 17335638414438974262 19301679 30 18335988652932852026 19304671 126 16824120737595216823 19427546 20 18335989744222881316 20101258 96 18267306619440987586 20505436 4 17750805342147308024 20587220 46 14681543199991080359 20642791 268 17408253915731112691 20739085 24 17539418621963638220 21033648 29 18198898124387461136 21049683 271 17323804842464203492 21120745 212 18191605239727091500 21796203 349 17469639611197853258 2255824 54 16826720098371076391 23366157 5 17184190535728856037 23559900 14 18270684144149330054 23598288 3 18115326543171725724 23929065 36 18267564944955319370 283562 15 18188766279493055466 3091708 16 9201123956275276697 3103668 31 18335412505234987399 3759504 43 18337671888969269972 4058900 60 17835810698592737288 4073 2 18411134702972358698 4409770 3 18408321086443459495 59025328 239 17124200549862351455 59755656 520 18193268603467406444 6058803 2 18186521012819985996 6442390 28 18122627154356947916 6673363 416 17905063787521466924 6697151 62 17834371794834805567 6700243 42 17840628995438325388 77188 2 17978228592986391031 79837 15 18338803291003369553 9658208 31 18341052896204817304 9981440 41 18120375354759528017 > 514.26 9.67 7.59 0.98 18.88 3.1 -0.05 -2.49 -0.1 -16.24 -0.24 0.11 0.4 1.21 > 1143.261 > 272 > 2 5 10 $$$$