17353741 -OEChem-03282415103D 54 56 0 0 0 0 0 0 0999 V2000 4.0161 1.9854 0.1943 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 2.8226 -1.4447 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -2.1006 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -2.9103 0.3823 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6629 0.2154 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -0.8416 0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4609 0.0916 0.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 0.5193 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 1.1592 -0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 -0.2276 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -1.0260 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9968 1.0767 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 -0.1482 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 2.0039 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5399 1.2270 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -0.5775 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 0.4801 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -1.9464 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 1.4531 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -3.4367 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 0.0809 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 0.1165 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -1.0722 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 1.3384 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 0.1829 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -1.0391 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 1.3716 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3468 -0.9069 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6848 -0.4495 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7211 0.5580 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9874 0.0127 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8203 -0.8450 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5616 -1.8212 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -1.5046 1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 0.8340 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9394 1.6006 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7570 2.8004 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9943 2.4777 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.3723 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 1.8306 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 -4.0453 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -3.8744 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -3.3923 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7344 -2.0335 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 2.2901 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 -1.9849 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 2.3265 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5026 -1.6440 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 -1.3597 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5290 0.3274 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2139 -1.2962 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5889 1.3584 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2980 -0.2631 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2742 0.9571 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 19 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 17353741 > 1 > 1 4 5 32 19 41 24 33 28 20 40 30 26 21 27 22 2 36 39 15 29 34 11 10 13 7 6 12 9 37 38 23 18 3 43 42 17 25 35 31 16 8 14 > 34 1 -0.08 11 0.18 13 -0.18 14 0.18 15 -0.14 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.54 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.43 30 0.28 39 0.37 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.56 8 -0.49 9 -0.49 > 11.8 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 13 15 16 17 rings 6 10 11 12 13 14 15 rings 6 22 23 24 25 26 27 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0108CC0D00000001 > 94.5056 > 50.844 > 10165383 225 18343017831554317312 10299344 5 17989205949890906139 10411042 1 17979920411762002006 10580692 12 18411419489447982193 11135609 127 18263925612775828052 11719270 70 18342174462885544026 12144603 126 17917712397276595447 12516196 113 18411982464448787200 12838862 33 18339628019245084826 13402501 40 18334859416288872896 13533116 47 18272651238453349811 14117953 113 18408892845469725126 14118638 360 18343024354897327569 14170010 4 18334859437067714813 14251764 18 18341898497613272553 14251764 46 18341894099503360377 15183329 4 18334576836782984969 15510794 2 18041001765670567811 15840311 113 18272933864772180052 15849732 13 18410011056709984908 16087824 20 18409730682110220924 16120349 18 18412260674749296920 19841028 212 18113896018430973715 20771845 140 16486969554459883118 22224240 67 18272367599108507850 232437 2 18411419509651369627 23559900 14 18338232794550186489 249057 3 17894912966743583017 335352 9 18259706721944625052 3633792 109 18409167697707273697 4073 2 18187089502690830802 4325135 7 18272088301342833631 45266715 3 17676488315564271674 59520757 100 17095815424699561922 59521120 56 16558456599908577527 6081469 158 17894628133002343830 67123 10 18413388748800439777 9663363 56 17385437739659072780 99344 41 18412263943984053463 > 585.78 28.82 2.65 0.84 54.41 1.18 -0.16 -2.02 1.24 -4.05 -0.75 -0.06 -0.11 0.28 > 1211.965 > 336.8 > 2 5 10 $$$$