9949202 -OEChem-04242410323D 43 45 0 0 0 0 0 0 0999 V2000 3.8300 0.0369 0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 -0.0283 1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5732 -0.0320 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.0278 1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 -0.0318 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 -0.0097 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -1.2459 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 1.2547 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -1.1541 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 1.2070 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 -0.0308 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -2.5088 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 2.4994 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9953 -2.3044 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 2.3831 0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -3.6561 -0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 3.6726 -0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 -3.5539 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 3.6144 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9280 -0.0330 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3382 -0.0158 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 -0.0308 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -0.0303 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3931 0.0255 -1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 -0.0157 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 -2.6057 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 2.5621 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -2.2326 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 2.3457 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -4.6292 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 4.6315 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -0.0323 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -4.4470 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 4.5276 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 -0.9142 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 0.8362 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4955 -0.9059 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4624 0.8584 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -0.9234 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9709 0.8649 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3952 0.0358 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3169 -0.8510 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 0.9232 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 23 2 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 31 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 9949202 > 0.8 > 1 42 13 29 23 36 10 44 41 15 22 39 16 2 25 45 31 35 12 19 21 43 40 18 33 7 38 5 32 6 28 26 8 3 27 11 9 14 30 4 17 34 37 24 20 > 30 1 -0.17 10 0.08 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.28 23 0.78 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 4 -0.57 5 -0.49 6 0.35 7 -0.14 8 -0.14 9 0.08 > 7.4 > 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 1 5 donor 6 1 6 7 8 9 10 rings 6 7 9 12 14 16 18 rings 6 8 10 13 15 17 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0097D01200000001 > 54.4973 > 40.655 > 10411042 1 18122343476537027870 10595046 47 18343582971809002197 10693767 8 18059306366140228086 10835480 77 18336263527160765905 11069576 57 17917994928219740799 11135609 127 18341884234760488725 11135609 149 18119504575873150911 12107183 9 17910686363050810305 12166972 35 18201719496977533907 12730499 353 18337401551211678601 12788726 201 17180541278105842674 13140716 1 18266454503179106696 13533116 47 18272932709230116619 13773456 30 18336826510746412987 13955234 65 18411421730265487139 15420108 30 17904470059251854160 16993427 108 17680409066887470682 17138139 8 17342642689436823711 17844677 252 18339084792335524125 1813 80 17984998002864442134 19427546 62 18265332983231836815 20157964 124 18410575115424318733 20554085 129 17844516898413443504 20642791 105 17765147659340116792 20645477 70 18407759222531305659 21285901 2 17894628132532975741 21304303 282 17408228622806077300 2132832 1 18201159828337143457 21344244 78 18129648717189541248 21403212 168 18270956955992823600 221357 26 18187925037233721637 23081809 10 17846781802778450897 23419403 2 17823398454187702116 23559900 14 18409452496313496779 23845131 108 18194117653919099386 25147074 1 17846230912634475745 255183 451 18056768632741300950 2748010 2 18051398584392597140 3004659 81 17917997148823061191 3060560 45 18340498845734675092 335352 9 18411986888655044372 3380486 145 17690023145099393208 4073 2 18187930642424694131 439807 62 18201711908741675687 44555599 121 18200883868985079841 46194498 28 18334572426305148717 474 4 18340210803172914880 495365 180 18339641269092982464 5309563 4 18122627150125537526 59682541 52 18335419046137674647 6025842 7 18412263951835256487 6443956 14 18264213513170396860 8272917 22 18411985779603857516 > 465.45 14.29 4.22 1.03 47.21 0.2 -0.33 -0.31 2.96 -9.45 1.1 0.77 -0.01 0.05 > 1000.631 > 255.2 > 2 5 10 $$$$