44216841 -OEChem-04262402403D 49 52 0 1 0 0 0 0 0999 V2000 -5.4347 -1.8179 -0.3955 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 5.3396 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5170 -2.9041 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 -1.9228 0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2642 -0.7475 0.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2499 -1.4142 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1761 -2.2881 -0.8901 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 -0.3619 -1.1621 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 0.3491 1.5511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2794 0.0778 1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 -0.9625 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 1.6681 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -0.9957 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 -1.4168 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 2.6306 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 1.9395 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -0.6525 1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4321 -1.5917 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 3.8643 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 3.1731 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7499 -1.5015 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3759 -0.9052 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -1.8447 -1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8469 -0.8921 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 -2.3767 -0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 4.1354 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0582 -1.3568 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0217 -2.7750 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 5.5503 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3894 0.2937 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -0.3831 2.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 0.9613 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 2.4338 2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.2134 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -0.1992 2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 -1.8613 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 4.6101 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 3.3177 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 -0.6265 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 -2.3019 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 -0.1482 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 -2.8145 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 -0.9810 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -3.5207 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 -0.3936 -2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5110 0.2760 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 6.5583 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 4.8536 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 5.5235 -2.1931 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 8 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 7 27 2 0 0 0 0 7 28 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 26 2 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 24 41 1 0 0 0 0 25 28 2 0 0 0 0 25 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 44216841 > 0.8 > 1 11 14 5 12 10 4 13 7 2 8 3 6 9 > 43 1 1.45 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.16 28 0.16 29 0.28 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.42 46 0.42 5 -0.43 6 -0.49 7 -0.62 8 -0.98 9 0.51 > 5.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 5 6 9 10 11 rings 6 12 15 16 19 20 26 rings 6 13 17 18 21 22 23 rings 6 7 14 24 25 27 28 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A2B20900000001 > 87.898 > 50.767 > 102385 1 17688311608768989986 10305334 12 10929912167521685213 10688039 33 18412547583149553590 10815517 723 18197505030686755289 10930396 42 18194090080983505626 10940486 97 17987231321091182294 11045515 52 18410855447327785930 11101153 10 18335435573688956724 11297750 10 18271513214175733848 11331351 85 18131355194028117113 11386260 185 18192971899174818829 11411753 29 18042124423114802959 11497681 19 17917720085173727270 11582403 64 14614306955529664081 11720765 8 18339361980297258845 11991303 11 17759811342410042292 12156800 1 17842304508708054365 12160290 23 17838027352588358056 12166972 35 18201154464260607003 12788726 201 18043243548581171666 13009979 54 18060153050027549995 13540713 4 17843391900945578706 13590594 115 18408605859976458105 13681431 1 18264770037736919944 13911987 19 18042424554849283350 14114211 68 17613172071539006589 14347332 77 18267022744269466834 14508225 48 18410577266760010800 14556957 393 18042712553864752822 14565420 104 8646498426942139455 15021287 119 18339657698007255635 15081414 286 18337667649910538177 15198563 99 18263928748127977676 15420108 30 17190630882360674880 15439362 3 18050283966405472897 15806764 133 18188751956024640535 15878777 1 14578110715031619328 16988056 13 18263347252727512869 17357779 13 18271509910797119876 17539 30 18265615373152697552 1813 80 18411982472816922530 18365409 1 18048034069547539901 19301676 85 16253363718270811254 20238998 120 18341889706031820480 21285901 2 18131073684586653830 21365058 113 18335425703062650911 21641784 216 18336847307362902988 23559900 14 18199460146933797307 23576562 1 18265603459499241663 24771750 20 17540547146127127932 249057 3 18342171173178063215 283562 15 18336548197155847578 3057174 1 17400084565474333620 3103668 31 18191301581634836613 340366 18 18200869699138812543 4046055 25 18413109437606778950 437795 70 18124566762157450229 437815 12 18412820287924228871 4403749 210 10519686883396565407 4409770 3 18052537668773001897 4461854 278 17907880409672833457 46194498 28 18116703217871777119 5081480 168 17969205871967678493 513202 73 18124046641159396498 57262259 84 18340486647468514836 57307002 103 17976550721553692283 5969126 39 18411419463050392046 6086070 43 17971720429750137799 70251023 43 18412265013267523146 7164475 11 18338245856236225718 7399639 24 18130209511913606202 9962374 69 18055344989112947815 9971528 1 18200304537013073955 > 563.12 11.82 6.25 1.63 0.95 13.14 0.08 -18.63 3.42 0.74 3.72 0.19 0.89 0.41 > 1224.145 > 309.9 > 2 5 10 $$$$