22288422 -OEChem-04232423113D 39 42 0 0 0 0 0 0 0999 V2000 5.5106 2.0478 -0.9943 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -2.2595 0.9738 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 1.1970 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 0.0032 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 0.5127 0.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 -0.1362 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 2.1480 0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7022 -0.0465 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 -1.2575 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 1.5201 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1711 2.0970 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 1.3366 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -1.7272 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -1.9586 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 2.8479 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 0.8922 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -0.1267 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -2.8977 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -3.1292 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 3.1053 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -3.5988 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 -1.2201 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 0.9773 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 0.9878 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8633 -1.2095 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -0.1055 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 3.1669 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 1.6815 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 3.6850 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -1.1918 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 -1.6053 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9408 -1.0619 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -3.2630 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -3.6745 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 4.1187 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -4.5097 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -2.0860 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 1.8308 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 -0.0974 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 26 39 1 0 0 0 0 M END > 22288422 > 0.8 > 1 49 16 34 29 43 36 19 21 11 8 18 40 39 13 41 5 2 26 53 10 46 17 50 12 15 44 4 38 42 22 37 7 45 35 48 14 32 20 27 25 31 28 6 47 30 23 3 9 33 51 52 24 > 39 1 -0.19 10 0.29 11 -0.3 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.72 17 0.1 18 -0.15 19 -0.15 2 -0.19 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 0.19 26 -0.15 27 0.15 28 0.15 29 0.15 3 0.33 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.62 6 -0.6 7 -0.62 8 0.13 9 0.05 > 4 > 7 1 6 donor 3 3 4 8 cation 4 5 6 7 16 cation 5 3 4 8 11 12 rings 6 17 22 23 24 25 26 rings 6 5 7 10 15 16 20 rings 6 9 13 14 18 19 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0154182600000001 > 81.4453 > 35.523 > 10366900 7 17203612575140604848 10483366 6 18128800002542557951 10616163 171 18411984697610144206 10906281 52 18200894901943406589 1100329 8 18412262861166913729 11014199 57 17549820440070376790 11227688 84 16971676395319921231 11524674 6 17275097293677159622 11578080 2 17344618473160985209 12236239 1 18186523180760716125 12553582 1 18268143330662908578 12788726 201 18202008676835858744 13167823 11 18334575720587216866 13402501 40 18200596899536713854 13726171 33 17838655414436468852 14117953 113 18195244412771941868 14251757 5 18410013260001703688 14790565 3 18267591212849603777 14866123 147 18412262874569286915 15001296 14 18186799171639261650 15250474 111 18409438211843418910 15484559 13 15509922480050285116 17859628 97 18336543824763030467 19319366 153 17967248689314300922 20511986 3 18186791492116455644 20775438 99 16689592234019003895 21133410 171 17119108664581580310 21133410 38 13583039996752714666 21703447 108 17482254316602804435 23559900 14 18411979187473149600 23728640 28 18341894117153052699 3004659 81 18260832562428683604 3178227 256 18338531785421343185 335352 9 18412261745119034141 3383291 50 18411133671563672611 338550 245 18264772069552161694 3411729 13 17980770338217582169 34934 24 18408886247740536000 4073 2 18261396710920729936 469060 322 14129347354889565035 5309563 4 17545608210734515043 5364581 5 17984400087830353336 559249 180 18263919947718446602 59755656 520 16877665656206437050 6138700 20 18339640041169893127 70251023 43 17835510905950001395 9953998 17 18199166470328980530 > 495.62 11.92 4.01 0.95 13.5 1.39 0.14 -0.95 -0.08 -2.44 -0.03 -0.05 0.59 -1.38 > 1107.213 > 262 > 2 5 10 $$$$