54715987 -OEChem-03292406363D 45 47 0 0 0 0 0 0 0999 V2000 -5.3110 2.8544 0.0008 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -2.5509 0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 1.7085 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 -0.2276 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -2.3886 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -1.6332 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -3.8940 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 -1.9691 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -2.0739 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -2.3308 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 0.4792 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -0.3393 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -1.6781 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 0.5702 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 0.3479 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 0.9991 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 0.9127 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 0.6065 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 0.7404 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 1.7705 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 1.6840 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 2.1129 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 1.2575 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9668 1.3914 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 1.6499 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -4.2715 0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 -4.1932 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -4.4512 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5472 -1.2625 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -1.6355 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 -2.8413 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 -1.8854 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -1.2525 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5204 -2.9337 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 -3.4090 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 0.7446 2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 0.6246 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2918 0.3074 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 0.5465 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -3.4683 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 2.1057 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 1.9586 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4739 1.4590 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 1.6972 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5535 2.1569 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 54715987 > 0.6 > 1 > 33 1 -0.19 10 -0.15 11 0.62 12 -0.01 13 0.08 14 0.12 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 -0.15 25 -0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.45 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 6 -0.03 > 3 > 6 1 2 donor 1 3 acceptor 4 5 7 8 9 hydrophobe 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 4 6 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342E65300000001 > 121.6427 > 30.447 > 10411042 1 17617940678431892418 10493431 412 18410013217442700181 10498660 4 18342177782578778856 1100329 8 18266737970372608250 11135609 187 18337375068876491605 11405975 8 18410011010145982378 12107183 9 18190446183352920242 12173636 292 18341051818073041573 12236239 1 17460019903126134064 12293681 160 17845931823691468377 12390115 104 18341062872960152369 12403814 3 17458340844958212957 12788726 201 17975422630843873238 13140716 1 18336826377539350626 13224815 77 18335138722027608554 13540713 4 18339096911868583274 13540713 5 18337655452166799514 14142880 1 18261387879998477415 14178342 30 18337386136495036042 14251764 38 18126558157819576680 14790565 3 18196940959235276873 15342168 16 18336549305062107485 16087824 20 18339922736693484167 16752209 62 18266450087267346226 16945 1 18266457805023176038 17980427 23 17531812475817004292 204376 136 18337392634880787913 20739085 24 17975152945199481833 21033648 29 17750511767593999621 21236236 1 18339078302112146340 21279426 13 18271538520376353062 21756936 100 17488763193469027833 22182313 1 18270418151548929414 2334 1 18410011039667720066 23557571 272 18200887282639366076 23558518 356 17972319782880904873 23559900 14 18271815614507390876 25147074 1 18336812131180230818 2748010 2 18338527351897073047 283562 15 18192988450924385002 335352 9 18338517414128519582 34934 24 18408039589443461752 350125 39 18265340688535216593 469060 322 18117012167712088995 474 4 18125720085224280819 5048184 11 18410013217126078588 5104073 3 18334285492699220880 53917941 68 18411972577106699533 56616090 163 18411707560597401046 59755656 520 18412262809310665260 6034566 193 18260840327075908277 633830 44 17914622648726587637 7808743 9 18335986449803902660 9862522 239 17967522459045874829 9981440 41 18410282636103703474 > 490.49 10.36 3.62 1.22 9.37 2.3 0.05 -8.5 0.2 -4.22 -0.06 -0.04 -0.31 -0.08 > 1073.696 > 268.8 > 2 5 10 $$$$