71056793 -OEChem-05112402473D 51 53 0 1 0 0 0 0 0999 V2000 1.2022 2.0888 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 1.8628 0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -0.4178 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 1.9289 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0885 -0.7809 -0.5737 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -3.0588 2.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 0.1254 0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8130 -2.2256 1.0988 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6014 -1.1024 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -0.0929 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -3.1503 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 -2.4251 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -1.2535 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 0.8244 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 0.9521 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -1.2471 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -1.3419 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 1.6109 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 0.8506 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -0.2966 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -0.3311 -0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 1.1125 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 2.0685 2.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 2.8645 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 -0.9962 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 2.4310 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 0.8036 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.7587 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -3.8828 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -3.7300 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -2.0826 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 -3.1449 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 0.1119 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5485 1.5327 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -2.1997 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -2.2386 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4608 2.6835 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 -2.4834 2.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -3.7645 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 2.9404 2.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 2.1329 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 1.1653 2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 3.6061 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 3.3659 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 2.4280 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 -1.0140 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2798 -2.0233 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -0.3976 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 1.6211 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0132 3.0611 1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7768 3.0515 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > 71056793 > 0.8 > 1 3 8 7 11 9 5 10 12 4 6 2 > 30 1 -0.36 10 -0.14 12 0.14 13 -0.14 14 0.14 15 0.08 16 -0.14 17 -0.15 18 -0.29 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.09 23 0.28 24 0.28 25 0.28 26 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.36 39 0.36 4 -0.36 5 -0.57 6 -0.99 7 0.28 8 0.41 9 -0.28 > 4.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 6 10 13 15 17 19 20 rings 7 7 8 9 10 11 12 13 rings 7 7 9 14 16 18 21 22 rings > 26 > 1 > 1 > 0 > 0 > 0 > 1 > 12 > 043C3D9900000001 > 122.2044 > 50.782 > 10165383 225 18188779327429484429 10366900 7 18198902711411889409 10906281 52 18200328636538691004 10948715 1 18410572898630597295 1100329 8 16971112861429736328 11405975 8 18260829328218206584 12035758 1 18411980290772992010 12236239 1 15913610553378162358 12403259 226 18125999601501082867 12403259 415 18412269457872449541 12403260 363 18411410739370544319 12633257 1 18261668190664595272 12788726 201 18057889048407078752 13140716 1 18408605837878752385 13402501 40 18411417327897699645 13464514 151 18340208475506388147 14466204 15 18340480054741279504 14787075 74 18341046419531168309 14790565 3 18411986857636043085 14955137 171 17465369825152581027 15196674 1 18411981377267959165 16945 1 18042141958310913574 200 152 17632574937704860935 20691752 17 17749108847023756199 21033648 29 18271237326292306456 21279426 13 18340770321573956974 21421861 104 17757836619663440553 221357 26 18202279204510312365 23402539 116 18334289838388569951 23558518 356 18190460647964106543 23559900 14 18411699851490086654 238 59 17831262092224099157 25 1 18340202982037377935 335352 9 18411419475956237550 3524813 1 18410290315467609991 3680242 22 18193276291189860450 474 4 18340769243511018949 5104073 3 18408323302071766880 6138700 20 18267021653242005854 633830 44 18340762663657967325 7226269 152 18341047415847627528 81228 2 17828466291805241831 9709674 26 18264489670650755254 > 500.74 9.74 3.41 1.35 0.01 0.47 0.61 -4.52 -0.98 0.23 0.92 0.15 0.01 0.72 > 1065.435 > 276.6 > 2 5 10 $$$$