121515 -OEChem-03282410453D 50 53 0 1 0 0 0 0 0999 V2000 0.5059 -0.8350 2.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7464 2.5563 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 0.2220 -0.6944 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4593 -2.7502 -0.7117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 1.4865 0.5641 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0451 0.7304 -0.6606 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6953 -0.2825 0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7480 0.5119 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 -0.0226 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 2.4658 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 1.6786 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -0.2090 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 -0.3087 1.4111 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6706 -1.1392 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -0.8495 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -0.5993 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -2.4670 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 -1.4552 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 0.7475 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -3.2262 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 -0.9244 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 1.2519 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 0.4146 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0015 3.0032 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2663 2.0282 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 1.4827 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0737 -1.3135 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -0.1755 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 1.0845 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 0.2951 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -1.1054 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 3.2029 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 3.0200 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 1.9112 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 2.0246 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8616 -1.0016 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 0.3552 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 0.7189 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 -1.5319 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -0.0915 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 -1.4337 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -0.9853 3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 -2.9266 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 1.4506 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -4.2764 -0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -1.5606 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 0.7337 -1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 2.9323 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 4.0637 -0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 2.4830 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 42 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 121515 > 0.8 > 1 4 3 5 2 > 23 1 -0.68 11 0.27 13 0.42 14 -0.14 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 4 -0.62 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 7 0.27 9 0.27 > 5.2 > 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 6 16 18 19 21 22 23 rings 6 4 14 16 17 18 20 rings 8 3 5 6 7 8 9 10 11 rings > 24 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0001DAAB00000001 > 88.8273 > 45.702 > 10369192 42 12324538558282071878 10498660 4 18338221739873604221 10646746 165 18338512049202520696 10670039 82 18335416833739270565 11370993 70 18273213131570880222 11578080 2 17702656812806965632 11582403 64 15476129179375756691 11621639 336 16909208217898868145 11640471 11 18040704896723673473 1200032 147 18048610213893467937 12173636 292 18339632438945787271 12363563 72 15769784580168748250 12788726 201 17901102237475819011 128238 76 9366760993833402378 13583140 156 17416680457156577272 13944108 23 17685492044512622773 13965767 371 18043795499445549009 14251740 79 18059584550485693234 14251751 93 18410853282859486703 14251757 17 18130798806194010463 14251764 38 18193552500706152992 14713325 29 18262532488704357291 14739800 52 17978485844786325536 14955137 171 17831029279823639019 15052358 14 18269565944501651486 15183329 4 18410013204763422878 15664445 248 16464759788075751742 16752209 62 18340752828530888707 17134986 127 18339077065277668053 17349148 13 16845307042086395966 17492 89 18050287261009457238 18186145 218 18202569483642290435 19862831 5 17968934313833310446 200 152 15985111812097315922 20775438 99 16764185276073970567 21069387 34 17489603259376339486 21524375 3 18113897152470384099 21756936 100 17603596239571802912 21864079 5 18261387892651653857 22122407 14 15791729690003540261 22393880 68 18344145895417866934 23366157 5 17975118848271796667 23402539 116 18342174445204450132 23557571 272 17981313800917704227 23559900 14 18130223861129998272 2637199 183 18261111850744801457 350125 39 18411985732945182339 439807 62 15050862297258136989 474 4 17385438834542819753 5161694 15 18131637802496288118 5283173 99 18342455971916070592 59755656 520 17385452007149618315 6328613 192 18261117404855557340 633830 44 17604152622720636556 7164475 11 17977667833329329166 7399639 24 17123659624363709704 7832392 63 18335415785640454576 9709674 26 18198061589084475622 9981440 41 17036131949153028720 > 472.21 10.24 3.05 1.43 3.81 0.23 -0.6 -4.07 4.35 -3.49 0.29 1.04 0.31 0.24 > 1026.501 > 253.8 > 2 5 10 $$$$