7187745 -OEChem-04242411533D 37 39 0 0 0 0 0 0 0999 V2000 0.5449 -3.1380 -0.1997 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -3.9270 -1.0697 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 -4.0230 1.0844 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 1.1194 -2.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7473 -1.7977 0.3188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 0.3164 -1.7241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 0.7477 0.8421 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6031 -0.8579 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 1.4294 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 0.9772 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 0.5181 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 2.7977 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 3.2557 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 0.0549 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 0.2870 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 0.8055 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 0.9761 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 2.3449 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 -0.4169 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 0.0390 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 4.7195 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2956 -0.6605 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 -0.4322 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 -1.8948 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -3.2405 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 3.5076 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 0.3401 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 0.1667 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 2.6906 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -1.1386 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -0.5944 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 0.2096 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 4.9608 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 5.2902 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 5.0522 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3110 -1.0271 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3961 -0.6223 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 16 2 0 0 0 0 5 24 2 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 28 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 30 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 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 M END > 7187745 > 0.8 > 1 3 5 2 4 > 34 1 -0.34 10 0.36 11 0.12 12 -0.15 13 -0.14 14 0.12 15 0.18 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.57 25 1.08 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.34 30 0.37 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.63 8 -0.55 9 0.09 > 4 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 14 15 19 20 22 23 rings 6 6 7 10 14 15 16 rings 6 9 11 12 13 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 006DAD2100000001 > 73.4265 > 40.628 > 10064457 181 17978798131340984344 10165383 225 18118695541632111620 1100329 8 18268707397935392712 11370993 70 18194401323623864681 114674 6 18187651284139068451 11582403 64 16019647523522886532 12107183 9 17983027648321249993 12236239 1 17560243659798463529 12553582 1 18196935478893521134 12788726 201 17112682697098303049 13140716 1 18265613380298194602 13533116 47 18410304610105260323 13583140 156 18413112762592038421 138480 1 18339360747593483250 14787075 74 17410490309586758359 14844126 61 17038379896201533154 14863182 85 17971774395417534709 15142526 21 17697596950364049281 15422964 175 18194958544054034978 17138139 8 17196263645953955999 17818456 19 17415011157940408033 1813 80 17987811683136725486 18915476 22 18264188331751169781 19930381 70 18410572907510442041 20600515 1 16298942182014264205 20645477 70 18334844044194738493 21197605 99 17976549626189754563 21285901 2 17676475160516819269 21421861 104 18058190365995332377 22182313 1 17603859006219403391 2255824 54 18342178894695441184 22907989 373 9361076526986151210 23557571 272 17168413926770761957 23559900 14 18409724045889863601 23845131 108 17907008835277677889 31174 14 18409449154760128119 3178227 256 18336836389503444816 4340502 62 18125725827521884425 458136 41 18265617752538361716 474 4 18126847337503366849 5309563 4 18266736892140287170 59755656 520 17979634860075194412 621550 34 18261386814825924061 633830 44 17914910948042854437 6443956 14 18265337209537645817 6669772 16 18341057436554871076 7097593 13 18271536282023353497 81228 2 17186130104473978680 8272917 22 18341898510798841609 84936 31 18262804085134597573 9777508 108 17261027139650469800 > 465.99 8.37 4.79 1.45 9.85 3.9 -0.53 -1.86 2.43 -8.52 0.44 1.44 -0.21 0.4 > 1024.484 > 250.4 > 2 5 10 $$$$