70596142 -OEChem-03292410193D 37 38 0 0 0 0 0 0 0999 V2000 2.4494 -1.8134 2.8535 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3819 1.0563 -1.9877 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 1.7292 0.0683 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 -0.1709 -0.5442 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4726 -1.9644 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 1.7119 -0.9984 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0786 0.9416 0.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 -2.3360 -0.3015 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2180 -1.5436 -2.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 1.0050 0.0246 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9090 0.8042 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 0.2443 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -1.2401 0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 0.0620 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 2.1963 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9523 -1.0575 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7798 -1.7998 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 -1.3347 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 -0.0583 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -1.1997 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.8311 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 -0.5616 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -0.1929 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2014 3.1813 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 -1.6800 -1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3481 0.6240 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 4.2280 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 0.5029 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 2.5455 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 2.1954 2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -2.8152 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -0.9367 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -0.4534 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 0.1902 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 3.0379 0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 4.9061 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8361 4.4252 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 25 1 0 0 0 0 9 25 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 27 2 0 0 0 0 24 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 M CHG 3 6 -1 8 -1 10 1 M END > 70596142 > 0.8 > 1 39 35 34 26 19 37 12 40 32 20 21 23 17 38 4 24 36 28 13 11 15 25 29 6 8 9 33 30 14 31 18 5 22 27 16 3 10 7 2 > 35 1 -0.18 10 0.91 11 -0.14 12 0.13 13 0.08 14 -0.15 15 0.28 16 -0.18 17 -0.15 18 0.08 19 -0.14 2 -0.34 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.29 25 0.98 26 1.16 27 -0.3 28 0.15 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.17 6 -0.52 7 -0.52 8 -0.9 9 -0.9 > 7 > 10 1 27 hydrophobe 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 25 anion 6 11 12 13 14 16 17 rings 6 18 19 20 21 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0435362E00000001 > 79.3612 > 50.891 > 10498660 4 18341894078033551834 10670039 82 18410579483590727100 10871710 139 18337116670126007217 10906281 52 18053386501516674649 11089746 13 18187363247174456806 11640471 11 18114754737169807002 12166972 35 17895758529254434652 12236239 1 18260828198605215706 12553582 1 18200300143789550615 12788726 201 18410004425486182131 13583140 156 16443065044938091643 13782708 43 16917352558544822382 14739800 52 18338501029044472824 14790565 3 17911807873448803137 14840074 17 18338530638116819041 15183329 4 18339375067964111622 15575132 122 18335990748781407373 15961568 22 18198614639766949832 20511986 3 18114169792372702485 20715895 44 17465927278001550213 21049683 271 18043812207384860223 21133410 230 16094059425754240816 21403212 168 7997152127023178079 21792964 463 17386868131098409901 21857420 4 15330903699287972230 21864079 5 18118131277280917496 22907989 373 18198047102434586501 23402539 116 18342177782156538902 235170 7 17417824932712644484 23557571 272 17917997195756581807 23559900 14 17986947449633606474 255183 451 17553193712181016799 2838139 119 18260830419234929780 469060 322 18340225062949920803 474 4 17603877701964071082 59755656 520 17676496055216852666 6823239 73 17704063010890221592 7808743 9 18270404867104202728 > 501.37 12.17 3.25 1.72 9.35 3.37 0.35 1.07 -4.42 -3.39 0.29 0.95 -0.66 -2.41 > 1073.125 > 280 > 2 5 10 $$$$