18545630 -OEChem-04192422353D 49 52 0 0 0 0 0 0 0999 V2000 1.3383 3.7074 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 0.2852 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8889 1.5423 0.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -1.2317 0.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.3244 -0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -1.0879 0.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -3.2511 -0.1637 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 1.7456 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4713 -0.4651 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 2.2350 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8010 0.1029 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 -0.3326 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 0.0232 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -0.5826 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -1.5126 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -1.7997 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 -2.1575 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -3.5292 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 0.3078 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -1.9293 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 2.5361 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 1.1527 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 0.8463 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -4.0251 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 3.0747 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4300 2.2297 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 3.4399 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 2.2453 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 2.0400 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 -1.5214 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 -0.4178 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 3.3105 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8981 2.0926 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6232 -0.3987 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9260 -0.1047 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7830 1.8875 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 0.7363 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -0.3224 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3501 -2.5120 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -4.1897 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 -1.6094 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 0.7664 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 0.1989 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 -5.0908 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 4.1507 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2834 2.6490 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 2.9839 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 4.3888 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 4.2945 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 49 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 36 1 0 0 0 0 4 12 2 0 0 0 0 4 16 1 0 0 0 0 5 17 2 0 0 0 0 5 20 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 18545630 > 0.8 > 1 24 44 74 20 57 21 52 73 13 28 17 68 43 65 9 50 32 49 51 14 59 54 61 53 41 47 38 22 62 10 2 75 30 40 39 66 60 69 48 42 67 64 12 35 55 56 70 45 15 72 33 37 71 58 7 16 34 4 25 46 26 29 11 31 23 5 18 3 63 76 36 19 6 8 27 > 38 1 -0.68 10 0.27 11 0.27 12 0.41 13 -0.15 14 -0.15 16 0.16 17 0.31 18 -0.15 19 0.1 2 -0.84 20 0.72 21 -0.14 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.42 3 -0.9 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 49 0.4 5 -0.62 6 -0.6 7 -0.62 8 0.37 9 0.37 > 6.2 > 12 1 1 acceptor 1 1 donor 1 3 cation 1 3 donor 1 5 acceptor 1 6 donor 3 2 4 12 cation 4 5 6 7 20 cation 6 19 21 22 23 25 26 rings 6 2 3 8 9 10 11 rings 6 4 12 13 14 15 16 rings 6 5 7 17 18 20 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 011AFBDE00000001 > 93.3173 > 60.897 > 10411042 1 17835522618489607862 10483366 6 18265072301294067780 10673678 19 18273497866643974499 10835480 77 18336542712967718565 11273773 38 18190186861617698700 12107183 9 18264192760579500072 12633257 1 16443344342450389182 12677640 9 17980762958920084671 12717326 135 15576378140466345989 12925494 130 18409728504245232489 12978246 48 18192998346908563888 13402501 40 18334855013125007389 13878862 14 18189318092516761133 13965767 371 18115292493319836662 14117953 113 18411982460422644028 14251764 75 18264772249798519180 14429380 56 18337659855288305261 14556957 393 17202763675625262449 14790565 3 18194965364261615023 15320467 1 18410575097876015817 15419008 145 18189884336916391736 15420108 30 18269538585892791446 15840311 113 18267028267939800773 16760501 71 18409449193720775769 17810953 82 18410293635983998092 17844677 252 18268999674691587951 19427546 62 18411419505573570079 1979834 28 18260554428245641148 20157964 124 18412545388547638343 20715895 44 18411980278088478560 21033648 29 18127960009759777096 21033650 10 14620526597188465507 21298829 104 18342174500833705976 21475661 188 18334295392050360586 21859007 373 17241877698008011949 22122407 14 18199480874456043465 23559900 14 18266742381251306067 23845131 108 18334856164155618138 245318 6 17897179128189961349 3411729 13 18407759231210872090 34797466 226 17988649554316411991 3493558 16 18269563732520076009 373842 8 18339080389414199993 397830 11 18260843609417164899 4144715 1 18262811657784218169 4573279 73 18125434457357762447 474 4 18412826901931323314 5104073 3 18188497878697234155 5109719 28 18410583911422460955 513532 50 18202011997367422094 6371009 1 18050550039766038636 9981440 41 18337112392470254907 > 519.89 15 4.91 0.88 19.03 0.86 -0.03 -11.87 2.96 -5.83 -0.47 -0.06 -0.12 0.65 > 1126.581 > 280.2 > 2 5 10 $$$$