68051291 -OEChem-04252412123D 66 71 0 0 0 0 0 0 0999 V2000 5.9572 1.3474 2.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1581 -2.4334 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5996 -2.2843 -0.7019 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0115 -0.5001 0.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 1.7587 -0.4635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 2.3950 -0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9154 -2.9503 1.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 3.7721 -0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2393 -1.3305 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3553 -1.7199 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -0.9814 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 -1.3640 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5136 -2.6469 -1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4543 0.6596 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7782 -3.2913 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 1.1099 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 0.3591 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 1.9861 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 0.6603 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -0.3748 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3127 -1.4703 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 2.4722 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7659 1.7332 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 1.9629 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 -0.7665 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9305 -1.8868 2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9675 -1.7521 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 2.4125 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 1.0867 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1141 -0.3301 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 0.3844 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 -0.6787 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 -1.3689 -1.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 2.6943 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8070 -2.5786 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 3.9145 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5284 -0.4140 -0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1401 -1.7503 0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 -2.4470 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -0.8217 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7705 -0.2331 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 -1.8670 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0502 -2.2712 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -0.9002 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0207 -3.3756 -2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7776 -1.7801 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3273 -3.7647 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5538 -4.0725 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4595 -2.5634 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0064 2.3415 -0.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 -0.0174 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -0.5296 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 -2.2506 2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4074 -1.0180 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 3.0946 -1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 0.7423 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 3.3416 -0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -1.4138 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -0.2455 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 -0.3810 -2.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9036 -1.5991 -2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 2.4228 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4358 -3.8160 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5591 -3.3658 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3562 -1.6556 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 4.8899 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 27 1 0 0 0 0 2 35 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 5 34 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 57 1 0 0 0 0 7 26 1 0 0 0 0 7 35 1 0 0 0 0 7 63 1 0 0 0 0 8 22 2 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 30 2 0 0 0 0 18 28 1 0 0 0 0 18 50 1 0 0 0 0 19 29 2 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 32 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 23 31 2 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 33 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 68051291 > 1 > 1 11 40 45 74 38 73 41 55 31 18 27 20 70 66 30 64 49 36 37 63 33 76 43 61 28 22 23 25 26 51 54 59 14 71 67 19 46 42 44 52 68 15 29 10 34 69 5 48 62 72 3 65 9 39 35 6 58 57 12 77 17 60 32 13 7 50 4 75 21 56 2 47 53 24 16 8 > 48 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.27 14 0.54 16 0.09 17 -0.06 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.14 22 0.14 23 0.15 24 0.1 25 -0.15 26 0.41 27 0.08 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.3 35 0.55 36 0.08 4 -0.66 5 0.33 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.6 60 0.15 61 0.15 62 0.15 63 0.36 66 0.15 7 -0.9 8 -0.57 9 0.27 > 8 > 14 1 1 acceptor 1 2 acceptor 1 3 cation 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 5 8 22 cation 5 5 8 22 34 36 rings 6 16 18 19 24 28 29 rings 6 2 7 21 26 27 35 rings 6 20 21 25 27 32 33 rings 6 3 4 9 10 11 12 rings 6 5 17 22 23 30 31 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 040E615B00000001 > 112.4428 > 71.196 > 10258705 36 18272374127449353246 10740516 88 18200323117791306438 11408170 108 18201717388792748191 11411753 3 18338782460407689880 117089 54 18409173190400875762 13008946 335 17981051813279540289 131258 43 18041571324946259284 13673619 4 18341609326192434592 13782708 43 18272927232751447996 14118638 360 18261394490107029780 15510800 12 18335140911970611587 16067689 68 17846789494580185539 19301679 30 18411425029417691565 19302320 297 13973962155628484250 19841028 212 17968090984236085457 2026 5 18342458085298969382 20737093 207 17678164999238836242 208703 8 18333725849422743513 20982279 24 18041010565721233187 21267235 1 18334571369273987353 21585482 310 18334298686063832742 21792938 703 18040726887589348800 21792965 106 11311240688816424915 21814621 53 17845638262935139360 23569943 247 18272931652953752111 24771293 8 10303805471768943786 25269216 80 18114469985380865436 255183 451 18261112997828922988 2747138 104 18335982042908572283 335507 130 18342166809522925868 3383291 50 18261386784481799595 3504750 166 18131064940349380077 406291 66 18334290985218956947 4461854 278 18202001075155623902 44880168 125 18059568126547142879 474113 269 18340196493238579823 5028188 123 18260832545534132196 54039377 194 18413394224583354462 57527293 21 17202473579705144084 6289498 60 11455883681223088874 636775 8 18187367636061678322 6712543 237 16845577552001109887 9896288 288 18339359653025942345 9962374 69 18268136733840795708 > 699.24 30.85 4.32 1.68 20.67 1.48 0.46 -40.41 0.79 -1.89 -0.81 0.42 -0.83 5.25 > 1538.512 > 374.4 > 2 5 10 $$$$