54661393 -OEChem-04162414423D 65 68 0 1 0 0 0 0 0999 V2000 2.1146 -2.6607 3.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -2.7048 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 2.3620 2.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0578 -0.1604 0.4356 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4858 0.9923 1.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -2.5376 -1.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -0.3435 1.8018 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8842 -0.4952 -0.3869 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9081 -1.7477 1.6998 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6019 -1.8959 0.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4873 0.7104 2.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 1.1201 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.4634 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 1.0229 -1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -2.8489 2.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7787 -2.4153 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 0.0779 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 2.3389 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 0.4666 -1.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 1.9258 -2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 0.8024 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 1.8685 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 2.2078 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 1.6853 -0.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -3.0368 -1.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5871 3.0851 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -1.9260 -2.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 2.7213 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6307 -2.4459 -2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 1.3681 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 -0.3159 2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 -0.5763 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -1.7830 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 -2.6128 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 0.4191 3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 1.6662 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.9243 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 1.4280 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0446 0.7000 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 -2.8196 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -3.8352 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 -0.9765 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2338 0.2379 0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 2.8214 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 3.0478 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -0.1614 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 0.3314 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 2.5709 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2055 2.0071 -3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 0.4155 -2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3182 -2.2768 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 1.9084 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 -3.3719 3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0579 -3.5462 -2.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -3.7800 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 4.0725 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -1.3896 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 -1.1947 -2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 3.4381 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4935 -2.9564 -3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0849 -3.1505 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -1.6170 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 1.3829 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2053 1.0903 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5459 0.5738 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 16 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 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 54661393 > 1 > 1 13 12 11 7 10 9 15 8 14 4 5 3 6 2 > 28 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.01 24 -0.15 25 0.3 26 -0.15 28 -0.29 3 -0.57 30 0.14 4 -0.81 5 -0.47 50 0.15 51 0.37 52 0.15 53 0.4 56 0.15 59 0.15 6 -0.73 7 0.27 8 0.41 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings > 30 > 4 > 0 > 1 > 0 > 0 > 1 > 2 > 0342111100000001 > 68.8058 > 55.825 > 10577160 103 17771906297609461328 10756046 70 18118110373664726786 10759866 29 18261391109703153211 11421498 54 18189051074400572427 12035759 4 18115571768619268254 12293681 160 17901092333233300220 12788726 201 18341882048126048807 133893 2 17241585279169930378 14251757 5 18201440345662663263 14289585 56 17895755067442729588 14955137 171 17682680615118602642 15328829 1 18262499417471703554 17980427 26 17168982262269891169 20600515 1 17326014822418697396 20739085 24 17047104529678831571 21304303 94 17701826479421542229 21756936 100 17677630794714853956 22620623 9 17988648552818522110 22907989 373 18055092079625326972 229495 10 17750499690130112917 23558518 356 17971766716269652548 23559900 14 17194597456557312125 25147074 1 18263064570574581314 266924 1 18335687356612699062 283562 15 17970639712318844778 3027735 51 17987536925621442958 394222 165 18119819014391133233 469060 322 15213584592891514055 484985 159 16198221346458206334 5171179 24 17558263491223195513 58260988 647 14477242656845518949 59755656 520 17458638843132793484 > 584.83 9.78 4.22 2.9 5.22 1.46 -0.94 -6.26 8.24 -4.06 -0.19 0.95 1.85 -5.05 > 1235.313 > 327.5 > 2 5 10 $$$$