67107308 -OEChem-04192413243D 49 52 0 0 0 0 0 0 0999 V2000 -2.0553 -0.9972 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3188 0.4800 -2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -0.7410 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -0.9057 -0.5307 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0237 -0.9652 0.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 3.4892 -0.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 -0.0895 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 0.9394 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -0.1189 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 0.9222 1.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 1.8344 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1858 -1.8389 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 -0.6447 1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6188 -0.4590 -1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 -2.3307 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8793 -1.7050 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -0.2315 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 1.9331 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 2.6270 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -0.9205 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -0.9501 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 -1.6607 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -0.1953 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -1.6756 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -0.2100 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 2.8088 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 3.5578 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 -0.2212 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5406 -1.7310 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 1.5940 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 -2.2892 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7159 -0.1877 2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8270 -3.1848 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7951 -2.1212 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 1.3323 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 2.6124 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -1.4607 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -2.2296 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 0.4009 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 -2.2664 1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 0.3709 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 2.9004 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 4.2544 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9821 -0.3351 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7273 0.8519 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 -0.5768 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 -1.6394 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3265 -2.7990 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -1.3766 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 17 1 0 0 0 0 4 20 1 0 0 0 0 4 37 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 19 1 0 0 0 0 6 27 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 30 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 18 26 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 67107308 > 0.8 > 1 37 66 20 4 9 27 48 21 55 22 51 11 8 32 56 59 3 19 30 2 63 57 49 25 39 52 12 16 35 6 47 58 29 62 50 23 17 44 26 33 46 7 53 64 24 5 28 54 38 18 61 65 34 31 36 42 15 13 41 14 10 40 60 43 45 > 43 1 -0.57 10 -0.15 11 0.05 12 -0.18 13 -0.11 14 0.65 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 0.16 2 -0.57 20 0.12 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.37 29 0.37 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.84 6 -0.62 7 -0.24 8 -0.05 9 -0.2 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 donor 1 5 cation 1 6 acceptor 5 3 7 8 9 10 rings 6 20 21 22 23 24 25 rings 6 3 9 12 13 15 16 rings 6 6 11 18 19 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03FFF9EC00000001 > 97.5462 > 50.851 > 10165383 225 15984827012615633662 10369192 42 16702296876445249820 10674148 151 15285633283978981511 11315181 36 12901556711277412702 11421498 54 18262235526244070834 11578080 2 18114453544357469981 11595378 159 18269548343989533058 11963148 33 17261029343496810615 12166972 35 17894352190043509924 12422481 6 17775280577881218664 12596602 18 18040995099722873778 12633257 1 16343695560385266371 13140716 1 17916323787052592907 13257819 101 12607414256232883771 133893 2 18054206998213082685 14341114 328 18341060644156923434 14400156 162 17915196623809122078 14787075 74 18335712666770143146 14955137 171 17775020006262326517 15163728 17 10879997990479557225 15475509 35 17970929958120064147 15685185 35 17830184855220879980 15927050 60 17621041288874512316 16110190 28 17703505588528061136 17349148 13 17749958756917308138 17492 89 18192431858181970898 17980427 23 16988840605612003997 1813 80 18341059570214762949 19315092 285 17096347472700248746 20775438 99 12619858721778090697 21360443 120 17976543042237023828 21421861 104 18128560308653728689 22393880 68 13479418344114869083 23559900 14 17314233444243295775 2838139 119 11312058725282478019 3411729 13 17843129352966809193 392239 28 18411987953063200474 4015057 19 14490773246947324134 469060 322 18339656533622764408 5104073 3 17842581779966771555 9896288 288 17913778219659633720 > 565.14 13.5 3.18 1.84 11.19 3.31 -0.52 -12.22 5.71 -0.4 0.48 -0.43 -0.13 -1.03 > 1251.039 > 300.5 > 2 5 10 $$$$