44142602 -OEChem-03292411223D 43 45 0 0 0 0 0 0 0999 V2000 4.0218 -1.3289 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0555 -0.7894 1.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -2.3120 0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1077 -1.4533 -0.1291 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3765 -2.5589 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8747 -1.5565 -0.3368 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2057 -0.3946 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 1.1081 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7394 -0.1806 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -0.0167 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 -0.4627 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 1.0018 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 0.0724 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 1.2880 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 2.3238 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -1.3119 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 2.4118 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4296 -0.7222 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 1.3847 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 0.3387 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 0.4348 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6417 -0.5975 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 1.5588 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0161 -0.5059 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 1.6503 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 0.6180 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3618 -1.3229 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6357 0.4089 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 0.4708 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 -1.2533 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 1.8785 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -0.8109 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 3.2114 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 3.3670 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5958 -1.6714 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8948 0.0850 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 2.3979 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -0.6716 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2099 -1.4662 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7121 2.3765 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0011 -0.9551 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 2.5232 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6132 0.7235 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 16 2 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > 44142602 > 0.8 > 5 8 17 13 22 20 26 1 7 27 23 15 11 14 16 4 18 3 24 29 21 12 25 19 28 9 10 6 2 > 36 1 -0.23 10 0.09 12 -0.18 13 -0.15 14 0.03 15 -0.15 16 0.63 17 -0.15 18 0.28 19 -0.18 2 -0.68 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 0.13 25 -0.15 26 -0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.4 42 0.15 43 0.15 5 -0.52 6 0.91 7 0.14 8 0.03 9 -0.06 > 6 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 1 8 9 10 12 16 rings 6 21 22 23 24 25 26 rings 6 8 10 13 14 15 17 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 02A1900A00000005 > 77.7666 > 45.78 > 10 15 14045742620911260732 10299344 5 18410863165784807133 10595046 47 18412270553770040201 106641 1 17704068508654074968 10670039 82 14996274800206906533 11135609 99 18339644563443720399 11135926 11 18334852779731542070 11315181 36 18202005422068098321 11963148 33 18335697218000704506 12107183 9 17907587922156511969 12166972 35 18343308097622694969 12236239 1 18272377481538586349 12516196 113 18342179950993911801 12596602 18 17846784013732190345 12838862 33 18337378366762047300 13167823 11 18342179986244797461 13692114 37 18340762745584794042 13862211 1 18261112959321312196 14068700 675 18411704287405969472 14251764 18 18335144206716767332 14849402 71 18200031871505683880 15183329 4 17749389278186114619 15198563 99 14346067574046801654 15250474 111 18341612642556085431 15690457 1 18186516593261877842 15728490 51 18272930527228708534 17857418 61 18411141346901448765 18681886 176 18343863337708198185 20028762 73 18341898489413916750 21033648 29 14548455753128534417 21130935 74 18129666275628211346 21267235 1 18411427206206423012 21792961 116 15140958435235503360 22224240 67 18342174454279525498 23522609 53 18120128089097843565 23559900 14 18191025814880470193 3004659 81 18261109703688590001 335352 9 18260555541570533582 397830 11 16988267789670116058 4073 2 18042134300821516411 4340502 62 16128658531714270660 474113 269 16371272335325110562 5219985 9 18113902646024375444 559249 180 18341898489930419853 58260988 393 16630251312462986776 59682541 35 18131625704243276704 5969126 39 17676203537578504981 67856867 119 18342462581960682633 > 500.74 24.43 2.21 0.95 5.83 0.02 -0.16 12.58 -5.32 -1.86 0.33 0.58 -0.06 -2.34 > 1082.969 > 273.7 > 2 5 10 $$$$