1068266 -OEChem-04242403513D 53 55 0 1 0 0 0 0 0999 V2000 -1.5063 2.2650 -0.1907 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 2.8772 1.5694 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.5460 -0.6993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -1.9432 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9527 -2.5933 -0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -0.6911 -0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 0.7029 -0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 1.2216 0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5155 0.2763 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2824 -0.6033 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0205 0.1912 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7765 -0.3942 -0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.5689 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 0.4672 1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3019 2.3820 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -0.3011 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9791 -1.7676 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 0.7215 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3051 -1.6913 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5066 1.5585 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -3.3059 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -3.3784 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 0.1664 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9473 0.1429 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 -1.0656 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 1.3293 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0226 -1.0878 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 1.3071 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 0.0985 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 -1.4648 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 -0.9805 -1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7051 -0.4753 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6576 0.2324 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8752 1.0308 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7494 -0.4789 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6088 1.0439 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 3.1801 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 2.8454 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -1.7378 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8629 -2.2273 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 -2.4489 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 -0.1879 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4687 -3.6762 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4777 -3.9142 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 1.8344 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -4.4091 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -2.9856 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -2.7660 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0894 -2.0008 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 2.2973 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5528 -2.0288 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6123 2.2316 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8221 0.0815 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 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 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 1068266 > 1 > 1 52 35 5 43 37 7 49 27 38 57 4 23 45 60 51 9 59 28 44 46 30 33 47 34 55 24 48 18 16 8 42 15 53 19 6 13 32 14 26 50 25 3 31 40 58 54 20 12 22 56 21 11 29 17 36 39 2 10 41 > 32 1 -0.08 10 0.18 11 -0.18 13 -0.14 15 0.46 16 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 9.8 > 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 13 16 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 11 13 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 00104CEA00000001 > 92.5041 > 50.843 > 10050765 1 18047468933528603719 10299344 5 18273500078425576796 10906281 52 17987819478613533252 11007060 377 18341617035447702185 11524674 6 16487254395746169463 11578080 2 17170096055470957431 11646440 116 18131918156518358952 12516196 113 17846497037250734112 12788726 201 17916584216120146848 12838862 33 18336809957905277252 13402501 40 18343019991194756436 13685833 64 18272370880078809332 14028597 1 17987811708674382185 14251764 18 18130791178347955700 14394314 77 18339084783012899401 14790565 3 18410014303732127736 14931854 50 18340486673533627260 15183329 4 18412542102728722026 15351339 4 18337667499903038682 15849732 13 17822010925694045308 15927050 60 18408600370576445194 16067689 302 18410578383842566863 18608769 82 18410013281904249867 18681886 176 18260824933923850377 20465049 17 18409447003118819082 20721686 56 18261960656389400210 21267235 1 18410294744380855597 21360443 120 18113339679149489138 21521721 280 18410017649954477624 23522609 53 18056509289504823529 23559900 14 18129090289874170568 27425 322 16878793845826667844 3004659 81 18408323264413845796 3178227 256 18336560373292913473 335352 9 18341894120904266261 3383291 50 18411980286341283754 350125 39 18410854365449863845 4073 2 18188492497403612810 4258327 124 17677915576942892652 5265222 85 18262806284564073844 57527306 92 16298382478950403140 5776283 40 18265337386169934112 59755656 215 18335419045499650175 59755656 520 18335134310679951790 6138700 20 18411700971822221775 7226269 152 18273216374218492896 999808 66 18261684743937864425 > 571.07 19.43 3.24 0.99 12.82 1.54 -0.34 -0.08 2.85 -0.5 -1.05 -0.27 -0.04 0.23 > 1187.644 > 327.1 > 2 5 10 $$$$