56846667 -OEChem-05092411253D 45 48 0 1 0 0 0 0 0999 V2000 1.2797 -1.2135 -2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.9646 1.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 3.5185 1.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 3.7277 0.7073 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 -2.9886 3.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6014 -0.9305 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 0.5090 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 -1.1276 -1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 0.3276 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 0.7090 -1.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8357 0.9253 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8409 -0.7237 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.9233 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -1.1445 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 -1.9581 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 2.4510 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.4402 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 2.7733 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 -0.9643 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -0.9671 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 2.7567 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -2.0153 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -2.0179 -1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 -2.5422 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -2.5524 1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 1.2218 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 0.6129 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3908 -2.1804 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -0.5289 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2543 0.9803 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4108 -2.1583 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -0.9992 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -0.4415 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -2.9822 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 -1.8753 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 -1.8261 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 4.1552 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 4.3250 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 -0.5582 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -0.5689 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 3.7229 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 1.9899 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 2.5600 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 -2.4278 -2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7375 -3.3613 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 11 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 37 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 25 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 56846667 > 0.6 > 1 7 9 4 11 3 6 8 12 5 10 2 > 28 1 -0.57 10 0.42 11 0.03 12 0.49 13 -0.12 16 0.49 17 -0.14 18 -0.04 19 -0.15 2 -0.62 20 -0.15 21 0.14 22 0.07 23 -0.15 24 -0.15 25 0.48 3 -0.45 37 0.4 38 0.4 39 0.15 4 -0.5 40 0.15 44 0.15 45 0.15 5 -0.56 7 0.14 8 0.06 9 -0.12 > 2.2 > 10 1 1 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 2 3 16 cation 3 6 14 15 hydrophobe 5 3 4 13 16 18 rings 6 17 19 20 22 23 24 rings 6 2 9 10 11 13 16 rings 6 6 7 8 9 11 12 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363694B00000001 > 78.033 > 52.576 > 10382601 240 17768265852530741232 10764073 3 13821480573001630550 10906281 52 17916866799051044428 11578080 2 16053458640554603041 11582403 64 15309192738480831149 12035758 1 18201160962514334457 12156800 1 16311686401800305659 12160290 23 18194138338497285029 12363563 72 18339353179750610798 12553582 1 18198635504174261062 12788726 201 18338789014347396195 13134695 92 18124586741643346165 13135754 10 17974323990915539282 13140716 1 18130495401309822192 133893 2 17694785520658915887 13583140 156 17751089015746983648 13681431 1 18049449432842688789 13965767 371 17558570228959716537 14790565 3 17476630353282696105 14844126 61 18127105538474118034 15420108 30 17342377715776899461 16945 1 17772459097805673564 20197701 30 17831008036239659629 20567600 347 17620760483754690909 20600515 1 16953625519716192373 21033648 29 17057841497079420835 21049683 118 17693343691331742376 23419403 2 17760880325373570044 23559900 14 17532636014178659806 2748010 2 17916283078651487124 3380486 145 17988929963423639471 3383291 50 17480300067713531055 35225 105 18124330319237448515 404807 78 17895183352748369181 539174 4 17127610122434532857 550186 83 15953107201887581665 57527295 17 17904157642919105423 5845 1 8067446069781207861 59554788 281 17903361407247285380 7097593 13 17835546068857362131 81228 2 18338806615181501565 8988823 20 17545054049070165419 9709674 26 17773304644138682972 9981440 41 17486189138359931086 > 488.69 6.3 4.32 2.1 6.11 2.76 0.32 -4.25 0.5 -4.48 2.16 -1.18 -1.54 1.11 > 1078.164 > 261.3 > 2 5 10 $$$$