292429 -OEChem-10091910413D 57 61 0 0 0 0 0 0 0999 V2000 0.0001 0.5148 -0.0021 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 0.9984 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 0.9984 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -1.1947 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -1.1947 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4640 -0.0792 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4640 -0.0791 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0096 0.2610 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0096 0.2609 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1777 0.5008 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1795 0.5022 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7937 -1.6079 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1789 0.4998 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1783 0.5031 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7938 -1.6079 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 -0.7736 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0628 -0.7737 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6168 1.6051 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6169 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -0.4240 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 0.9192 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 0.9191 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 1.9709 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 1.9709 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 -0.3052 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5989 -0.3053 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -0.6768 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -0.6767 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.9534 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -1.9536 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2386 0.2255 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1282 1.5945 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7155 0.1210 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1304 1.5962 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2404 0.2267 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7185 0.1238 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8775 -1.7774 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3928 -2.1068 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 -2.1057 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2399 0.2246 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1295 1.5937 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7176 0.1194 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1292 1.5971 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2391 0.2276 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7162 0.1254 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8775 -1.7774 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3937 -2.1075 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3925 -2.1050 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -1.8252 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3179 -1.8252 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3550 2.4036 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3551 2.4036 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 3.0070 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9520 3.0070 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -2.8535 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -2.8537 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 26 2 0 0 0 0 5 21 1 0 0 0 0 5 27 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 18 24 2 0 0 0 0 18 52 1 0 0 0 0 19 25 2 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 292429 > 0.8 > 1 9 3 10 8 2 6 5 7 4 > 33 1 -0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.23 21 0.23 22 0.14 23 0.14 24 -0.15 25 -0.15 26 0.48 27 0.48 28 0.04 29 0.04 3 -0.28 30 -0.15 31 -0.15 4 -0.57 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.14 7 0.14 8 -0.14 9 -0.14 > 4 > 7 4 6 10 11 12 hydrophobe 4 7 13 14 15 hydrophobe 5 1 28 29 30 31 rings 5 2 4 20 22 26 rings 5 3 5 21 23 27 rings 6 8 16 18 20 22 24 rings 6 9 17 19 21 23 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0004764D00000001 > 77.0134 > 35.76 > 10 15 18186240628284985811 10050765 1 18122344571615719653 10076449 9 17489869337048431081 10299344 5 18410573985151464128 10580692 12 18410856534983055946 106641 1 17458349645720449699 11061554 47 18131064927386006840 11135609 127 17845647179661830632 11315181 36 18413389831533229105 11719270 70 18059857247668141630 12082328 90 16128382545278476225 12089408 11 18410575084663085418 12522641 33 17989489602073892391 12664476 115 18410006641457652676 14118638 360 15697730211456190819 14150022 121 14996272588420452143 14202775 3 18410579482716079531 14251764 18 18260265243934437658 14251764 46 18410856563934789347 14257110 125 18411418406166423989 14344974 52 17346026874415075331 14359421 15 15792841211621133370 14428016 86 18412265025545425275 14856354 85 15984818265001563501 14933364 13 18410856563934802340 15061470 23 16153422852716420637 15064986 266 18263648544799299766 15131766 46 15143244466102342366 15183329 4 18343026580159774776 15289351 153 18340761542977321568 15347591 1 18119532287645306674 15392192 104 15864072082911344064 15399244 5 18130777924364107385 15419008 145 18187634757822480624 15461852 350 18271807960369546631 15510794 2 18411142432674307902 15840311 113 18040438824191147124 16120349 18 17822013134119690100 16758388 162 18334847308955472544 1754911 235 18341608214359985293 18608769 82 18412263974191177883 19611394 137 18042137616768416891 21150785 3 16487255473809391893 21315763 28 18410573985151769444 21362267 2 18262224634297575572 21362267 313 17168975695729177616 21585482 111 18262799532828713493 21591340 7 18411414029325983870 21792934 111 18343575258005872376 21792961 116 17989211434205700627 22164985 6 12319732549548136120 22224240 67 17894348886997738619 232437 2 18410576184174986018 24771293 8 18335707105378826117 24893992 56 18409165549421649187 249057 3 15697993063296216617 2851757 15 18410856563934756874 335352 9 18411140251637406756 335507 130 18131913767314853549 33684 2 18410573985156745394 395649 100 18335980969937634735 4073 2 17968382355149859434 4325135 7 18342457045615228903 437795 83 18337378337631850205 4625314 4 18409449232254311607 5283156 175 11743842461075149438 5381727 24 18410290319763142322 5758199 1 18040435486041455435 6081469 158 18113897152723871316 6201320 215 15697170517420089297 67123 10 18410575093253020007 99344 41 18413107260100810942 9962374 69 8213849350197069531 > 620.11 36.51 1.77 0.82 0 0.02 0 -4.04 0.04 0 0 0 -0.11 0 > 1368.892 > 341.3 > 2 5 10 $$$$