11725766 -OEChem-04232422063D 59 63 0 1 0 0 0 0 0999 V2000 -5.7859 1.0948 -0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 0.2267 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 1.5751 0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 0.5764 -0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6894 -0.7121 0.2488 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2347 -0.8279 -0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4188 0.4030 0.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8374 0.3296 0.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0788 0.3425 -0.2564 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6220 1.7630 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 1.7506 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -1.8166 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0576 -1.1845 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5981 -2.1212 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -1.0733 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4169 0.7290 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 1.4843 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 -2.1346 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 -1.2395 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 0.6594 1.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 0.5893 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 1.3151 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 0.0951 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 -1.8985 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 -2.1291 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 2.2036 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -0.7072 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 -0.8723 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 0.3279 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 1.7338 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 2.7117 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 2.0118 -1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 2.5591 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -2.7058 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 -2.1283 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6631 -1.3551 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5876 -1.6650 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -2.9671 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -2.3047 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 0.7037 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 -0.0589 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 1.6872 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 1.4779 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 2.4671 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -3.1143 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3843 0.1240 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 1.7351 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 0.4039 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 0.5622 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5911 -0.1633 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 1.5737 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 0.8062 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -1.2810 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 -2.0655 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -2.8730 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -3.1747 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -2.1364 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -1.7604 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 3.2753 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 M END > 11725766 > 0.6 > 1 > 16 1 -0.68 14 0.14 15 -0.28 17 0.18 18 -0.29 19 0.32 2 -0.02 22 -0.18 23 -0.04 26 0.14 3 -0.41 45 0.15 52 0.4 59 0.15 8 0.28 9 0.14 > 1.6 > 9 1 1 acceptor 1 1 donor 1 3 acceptor 3 19 24 25 hydrophobe 5 2 3 22 23 26 rings 5 4 5 8 12 13 rings 6 4 5 6 7 10 11 rings 6 6 7 9 14 15 18 rings 6 9 15 17 19 22 23 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 00B2EBC600000001 > 93.129 > 45.845 > 10 15 17968097550929831377 10366900 7 14333128572433650927 10411042 1 17690279314061139490 10906281 52 18116449200811101292 11578080 2 16269660061452541730 11595378 159 16805588249094235204 12011746 2 18411986871200790412 12107183 9 17835240047630527296 12236239 1 17704073988388896385 12403259 226 18117834400698974956 12403259 415 18187364285802266093 12633257 1 18342172220084258802 12788726 201 16988294079333844513 13140716 1 18336548218134525875 13224815 77 18410855451786302995 13402501 40 18410291449407755664 13675066 3 18040720264232702963 14341114 176 18410862044402853337 14341114 328 18202565068558373761 14787075 74 18340764948263868866 14790565 3 18413394249783465345 15081414 286 18410863165706199052 15196674 1 18410572890225142443 15536298 74 18412826876003088502 15788980 27 17675925395712114805 1601671 61 18335137626826869860 17349148 13 17676207987127173332 17492 89 18412545388100038054 17844677 252 18337113362969384829 1813 80 17095526196847321789 18186145 218 18408603638860973110 200 152 17847061099172975409 20511986 3 18338219540417773379 20645477 70 18342177748250520046 20691752 17 17530960293864822106 21033648 29 18261094284308267069 21033650 10 14836139740256864739 21267235 1 18411989031369081378 21279426 13 18339361859762925943 21421861 104 17968362473793602306 22182313 1 17968085383308275940 22393880 68 18262235500009913158 23227448 37 18342173426991291494 23402539 116 18271239521125966045 23559900 14 18272091574303195966 239999 70 18342179943131886678 296302 2 18341896302958570811 3004659 81 18408886209724140226 335352 9 18338796719460988990 34797466 226 17417820585725679645 34934 24 18340764940132986998 350125 39 18408601440549601088 3545911 37 18409449202205319228 3633792 109 18340480059949019245 3680242 22 18337671901869977154 392239 28 18411703196552166433 4073 2 18114749333763585771 4340502 62 18411134758237071936 474 4 18114465664533242524 495365 180 17703216425907985426 5104073 3 18409169904877385243 542803 24 17346884450693401185 59755656 215 18412549812569513028 633830 44 18201439138418228055 8272917 22 18130793343607468054 9709674 26 18411423942353375478 > 518.35 12.12 2.41 1.16 2.69 0.46 -0.24 -2.41 1.33 -1.57 0.25 0.46 -0.04 0.15 > 1129.576 > 282.9 > 2 5 10 $$$$