162807 -OEChem-05072401403D 43 47 0 1 0 0 0 0 0999 V2000 -2.0791 0.6301 1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 0.6385 -1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 2.7032 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -0.3239 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -3.0091 0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 1.5904 -0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3094 1.5373 0.8533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7890 0.3537 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 1.6634 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 1.0742 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 0.6407 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -0.1178 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 0.1446 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 1.0483 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -0.2954 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.1225 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.8671 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -1.2354 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.5797 2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -0.3353 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.8077 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -1.4341 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -1.9002 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -2.3287 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -0.0717 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 2.5279 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 1.5643 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 2.6444 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 1.3855 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 2.5839 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 0.0684 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 0.5649 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 -1.5820 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -0.3119 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 -1.1719 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 -1.9570 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 -2.8120 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 -2.4002 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 -2.9066 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 0.9871 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6141 -0.1039 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -0.4543 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 -3.1898 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 162807 > 0.6 > 2 1 > 32 1 -0.36 10 -0.14 11 0.08 12 0.08 13 0.03 14 -0.15 15 -0.15 16 0.08 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.18 21 -0.29 22 -0.15 23 0.08 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 1 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 17 24 25 hydrophobe 5 1 6 7 8 12 rings 6 10 11 13 14 16 19 rings 6 2 6 7 9 10 11 rings 6 4 13 16 17 20 21 rings 6 8 12 15 18 22 23 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 00027BF700000002 > 90.0011 > 61.324 > 10042902 136 18196092363981415319 10498660 4 11602807039244309975 10928967 22 17989205953859560550 11370993 144 11815901137218080284 11796584 16 18194681463251289938 12035759 4 16805315578742062898 12363563 72 18337392746539310143 12403259 118 14189302599245524355 12553582 1 17603304869127618441 12596602 18 13829843651690194774 12633257 1 16773519983416597367 12670546 177 15864064386330221475 12714826 92 18341613702864127861 12788726 201 17314212385734378893 13103583 49 16988573441244952675 13224815 77 17632574912425693500 13544653 18 18130222756954157341 13583140 156 17845925230805340004 13965767 371 12894258165365123675 14251764 30 17824559675948603771 14341114 328 15266786649435266787 14787075 74 17917995009992443106 14848178 5 18409163299202203110 14950920 106 16415199043845511443 14955137 171 15410625800147359016 15163728 17 10665229215952911474 15209289 33 17775569744886010302 15209294 21 12751519574146812748 16752209 62 17822280293400612795 17349148 13 15647052660197377268 1813 80 18342468070374635421 193927 3 18341057401409350143 19862831 5 16298387963322647164 200 152 16805324392294613476 20261772 1 15410892959750061028 20739085 24 16702019820594423888 20775438 99 16744806456480655043 20775530 9 17981319303056523927 22393880 68 15936690462191851770 23379529 103 17679313124482726475 23402539 116 16660650618263371564 23559900 14 18336816563544256309 2838139 119 10737279186171116350 463206 1 17970345030566171075 4921388 177 18336547110238724117 5104073 3 16701457845830927450 59755656 520 18124590887084118509 6669772 16 17695627738467299440 7064713 232 13758080722578655099 7495541 125 18272366482512066896 7970288 3 18261960777097117627 > 485.14 11.04 2.19 1.83 7.15 0.65 -0.07 8.32 0.36 -2.2 -0.15 -0.13 -0.39 1.01 > 1103.489 > 253.3 > 2 5 10 $$$$