70698651 -OEChem-04242417583D 40 43 0 0 0 0 0 0 0999 V2000 -5.3224 -2.8489 -0.2749 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -1.4036 0.3149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 1.3690 0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -1.2505 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 3.3446 0.2227 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 1.1017 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 2.3445 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -0.2621 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 0.3302 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -0.9764 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 2.6893 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 2.7251 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -0.5629 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 0.5712 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -2.0453 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 3.1794 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 -0.7680 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -0.6405 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -0.5126 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 -1.8148 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -1.0505 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -0.9230 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2075 -1.1280 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 -1.4680 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 3.5014 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 1.8786 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9142 3.2161 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 1.5732 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -3.0667 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 4.0654 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1676 3.4420 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 2.4048 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -0.7092 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -0.4815 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 -0.3441 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9459 -1.2088 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.9678 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2834 -1.6964 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2261 -0.5030 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8623 -2.2817 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 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 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 70698651 > 0.6 > 1 2 > 31 1 -0.19 10 0.18 11 0.18 12 0.04 13 0.09 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.19 21 -0.15 22 -0.15 23 0.08 24 0.28 27 0.15 28 0.15 29 0.15 3 0.33 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.63 5 -0.57 6 -0.24 7 0.05 8 0.45 9 -0.02 > 3 > 8 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 3 3 5 12 cation 5 3 5 6 7 12 rings 6 13 17 18 21 22 23 rings 6 3 4 6 8 9 10 rings 6 9 10 14 15 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436C69B00000001 > 73.4486 > 40.723 > 10319926 262 18053923093044609570 10369192 42 17414687034487139592 10411042 1 18411982503008287407 10493431 412 17839470986045416273 10989021 7 18411417353778292633 1100329 8 18339927009310088057 11045515 52 18041277673425638004 11265709 11 18410294709229683569 11578080 2 17532347864522539476 11963148 33 17544751687145397275 12166972 35 17822015306993229902 12236239 1 17749955458029139522 12553582 1 18409157801670197931 12788726 201 18262235499946544995 13009979 54 18130516313911320681 13140716 1 18412545431613447201 13540713 5 18269853059045065713 14117953 113 18273493473372693783 14790565 3 17548139926699787009 15042514 8 18122340181932413466 15196674 1 18411417358363325737 15927050 60 17693940005123530484 16087824 20 18194402196394697757 17357779 13 18200576026143348381 17492 89 18053097621578716503 1813 80 18343025501247504430 18222031 100 18342726447143906391 18681886 176 18409447016505101346 200 152 17386008334289946314 20028762 73 18058446681250003871 20691752 17 17603579764035291185 20905425 154 18341337802549694020 21033648 29 17274523335596009826 21267235 1 18410579504939229355 221490 88 18191590954871372187 2297311 6 18342182133201197630 23366157 5 18042402619760076229 23402539 116 18339075995630617862 23557571 272 18129946650908093356 23559900 14 18411693309484560185 25147074 1 18339099141109538849 255183 451 18268713990431059199 3004659 81 18259701216018266511 312423 11 18338525252184988435 335352 9 18411135806494039453 4280585 95 18408316679516798548 5104073 3 18269844271652521219 7364860 26 18197779014596520353 7471813 234 18409163342203967918 7970288 3 18411697707627108159 9709674 26 18120089748356522531 > 465.82 10.81 3.47 0.98 3.79 3.09 0.08 -9.78 -1.53 -1.13 -0.33 1.09 -0.1 -0.56 > 1038.334 > 252.3 > 2 5 10 $$$$