56944106 -OEChem-04232411033D 50 53 0 0 0 0 0 0 0999 V2000 -3.0452 -1.6864 1.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 0.7909 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 0.2391 -0.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 0.5808 0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 1.8080 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -0.5132 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 1.3109 -1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.3968 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.4873 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 0.6779 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0588 0.0308 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4307 0.6643 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 -1.0473 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 0.9168 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -0.6305 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0253 -1.2397 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 -2.0107 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2321 0.7245 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 1.7248 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9374 -0.5773 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8187 -0.3537 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4578 0.6392 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7376 -1.7231 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 0.6898 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0699 -1.6553 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5991 -0.4512 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -1.2419 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -0.9195 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 2.2893 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 0.6388 -1.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -1.4007 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 0.1947 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 2.2902 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 1.7881 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -0.2042 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 1.5451 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 1.5904 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -0.1705 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 1.7589 1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 -2.0751 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -2.6204 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -1.4805 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -2.6918 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 2.6142 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8498 1.4133 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8931 -0.5036 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -2.6708 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2248 1.6215 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6962 -2.5416 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6372 -0.4003 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 56944106 > 0.8 > 1 31 7 16 86 66 2 58 72 91 56 75 57 47 28 59 88 73 27 74 18 85 32 71 41 46 29 15 89 26 6 78 65 21 92 83 42 33 82 81 84 90 23 63 50 67 55 93 62 24 20 51 52 3 39 68 45 61 95 4 40 17 11 48 64 94 8 34 76 37 9 70 12 10 30 36 79 5 77 44 80 25 14 13 60 87 49 69 53 43 22 35 54 19 38 > 35 1 -0.57 10 0.27 11 0.1 12 0.3 13 -0.14 14 -0.15 15 0.54 16 -0.15 17 0.14 18 -0.15 19 0.45 2 -0.81 20 0.09 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.84 39 0.15 4 -0.42 40 0.15 44 0.06 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 6 0.27 7 0.27 8 0.37 9 0.37 > 5.2 > 7 1 1 acceptor 1 2 cation 1 3 cation 6 11 13 14 16 18 21 rings 6 2 3 6 7 8 9 rings 6 20 22 23 24 25 26 rings 6 4 5 15 19 20 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0364E5EA00000001 > 80.3518 > 35.555 > 10 15 11527953348339297679 10299344 5 17313101951455648602 11315181 36 18343304773544360977 11524674 6 16558749036126896631 11646440 116 10375869692978572590 11719270 70 18412825785630365942 12166972 35 18342177786394062233 12516196 113 18413669110668906128 13533116 47 16988564563948348718 13668630 136 18409730668718734959 13685833 64 18272653441687156852 13885169 127 18411699859805876925 14251764 18 14548736213991646738 14251764 46 18412824690471116963 14294032 229 16444462369661600292 14849402 71 12319154253571604418 15183329 4 17603867797120691881 15352257 5 18130788957934604190 15419008 47 18202274805842154329 15419008 91 18264468693946962764 15510794 2 18343021074212317150 15716309 27 17418092126585446357 1577012 14 17967806103682416921 15849732 13 18413387648581963204 18335252 114 12973601162272348598 18681886 176 18408880767473250760 20281389 69 8862946073755997463 21150785 3 18260267447331690806 21267235 1 18260271876134011089 21315763 28 18410854352586126008 21623969 137 17704076170728246358 22224240 67 14476960094951658756 23559900 14 18337667637563797641 23569943 247 17977671901429042442 23576562 1 16806469065746529358 249057 3 17967252022651715293 29717793 49 18334299781301280412 3004659 81 18113897182466732769 3383291 50 18188214303323845019 3633792 109 18412262801200752473 4073 2 17531533195199050378 4340502 62 17418093218319490630 5104073 3 11887412247685064567 58083652 198 15554156043905626449 59682541 35 12967122835165780079 59755656 215 18186519886573547770 59755656 520 14996283643650271945 6441014 3 17046839552210725654 9953998 17 10447929491093820263 > 509.27 25.18 1.78 1.01 1.12 0.27 0.05 6.5 2.03 -0.72 0.29 0.57 0.12 1.38 > 1099.115 > 279 > 2 5 10 $$$$