16195508 -OEChem-04232412113D 36 38 0 0 0 0 0 0 0999 V2000 2.7962 -1.5836 -0.1177 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 -2.8144 -0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 -0.2667 -0.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 2.8987 -0.8646 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.6523 2.3284 0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 1.0337 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 2.0998 0.0314 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1017 2.8118 0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 0.4591 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -0.9487 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 0.0989 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -0.6114 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 0.3525 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -0.7317 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 1.1409 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6505 -1.6845 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 0.7059 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 -1.7984 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 0.7938 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -1.7128 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2571 -0.3767 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 0.4060 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 -0.9939 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 1.7086 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7368 -3.3152 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 2.0248 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -1.7528 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 2.2227 0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -2.7662 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6015 1.6397 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 -2.7732 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8384 0.9234 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7983 -1.5445 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 -4.1745 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2654 -2.5664 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 -3.6581 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 19 1 0 0 0 0 8 24 3 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 16195508 > 0.6 > 1 2 > 32 1 -0.2 10 0.1 11 0.2 13 0.06 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.22 2 -0.36 20 0.09 21 0.54 22 -0.15 23 -0.15 24 0.49 25 0.28 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.6 7 0.84 8 -0.56 9 0.1 > 3.4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 8 acceptor 5 1 6 9 10 11 rings 6 12 17 18 19 20 21 rings 6 9 10 15 16 22 23 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 2 > 00F71FB400000001 > 114.7772 > 55.97 > 10411042 1 18194119857912938519 10595046 47 18335421309479950750 10622 236 16837959233649491359 10835480 77 18343574141034995072 11315181 36 18334013921152274380 11524674 6 16487257702876872703 11545043 162 18201715171892693554 11578080 2 13325476678734911849 12107183 9 17904194828655990770 12166972 35 17967534610257233596 12236239 1 18260830380685524020 12516196 113 18272650181923004392 12616971 3 17385453111320249092 13009979 54 17968669327552554253 13073987 5 18410290337591507210 13167823 11 18410290333054024590 13288520 33 18410855494915402047 13631057 29 18339640143990950835 14251764 18 18343303652172696553 14790565 3 18410857672701145948 15021287 119 17458070352176072044 15183329 4 18335698317595870962 15196674 1 18411981356394216846 17492 89 18193838378160868355 17844677 252 18339648931509401304 1813 80 17385727971999760412 18927931 339 18341615949332731007 21033648 29 17489010626439868402 21130935 74 18411131421522841234 21236236 1 18412824681475091517 21267235 1 18410579508506059883 21279426 13 18268711615419048262 21315763 129 18409728482886297372 21421861 104 17971187024544319850 220451 1 18186805734491532490 23081809 10 17894632557087631830 23402539 116 18410289199335236668 23536379 177 18411699868558991218 23559900 14 18340195414600589865 23569943 247 17170102643919778130 3004659 81 18334575725309562382 335352 9 18411133650451910573 34797466 226 17489595601650416196 350125 39 18340488967051671497 3545911 37 18342175548857752368 4073 2 18187651331958578466 4214541 1 18411981347166063236 465052 167 18272938258676341118 5104073 3 18413102858254594634 5283173 99 18337105670904607700 559249 180 18338513049919416070 6327066 14 18045494219578886501 7226269 152 17916586427722550417 > 479.92 16.38 3.05 0.7 15.66 0.06 0.04 -3.86 0.8 -4.85 0.25 -0.37 -0.02 0.42 > 1039.288 > 263.8 > 2 5 10 $$$$