54620490 -OEChem-04262415463D 76 79 0 1 0 0 0 0 0999 V2000 2.2781 -0.8382 1.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -3.8385 0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -3.8780 -3.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6276 1.3933 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 1.5666 1.0726 N 0 0 2 0 0 0 0 0 0 0 0 0 2.0330 -2.7622 -0.5518 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 0.5076 1.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 3.5190 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1182 4.7911 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 2.6909 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5689 5.0637 -2.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 3.7098 -2.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 2.8180 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -0.0150 0.9288 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1340 0.6601 1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -0.8717 -0.1944 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6578 -1.5384 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 1.8433 1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -1.8778 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -4.0288 -1.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8701 -2.8060 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.6146 1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -1.5499 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5564 -4.7265 -1.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 -4.9180 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -1.3197 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -0.1676 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 0.7053 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 0.1029 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2321 0.3308 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 0.6020 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 0.0934 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 1.3761 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5835 0.3591 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6921 1.6418 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3119 1.1333 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1975 0.8429 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 3.7878 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3455 5.6279 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 4.6302 -0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 2.2278 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 1.8959 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 5.5317 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 5.7470 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 3.7421 -3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 3.4493 -3.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 2.6497 0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 3.4877 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 0.7555 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7270 -0.1168 2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 1.1833 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 -0.1836 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 -0.8127 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 -1.7785 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7712 0.9112 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0446 2.3284 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 2.4744 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -2.4466 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -1.3644 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0786 -2.5704 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 -3.8201 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9952 -5.6459 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 -5.0017 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -5.3523 0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -4.3924 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 -5.7630 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 -2.0358 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 1.6190 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -4.3642 -3.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6795 -0.5115 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8746 1.7798 2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0019 -0.0666 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2545 2.2457 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7242 1.2499 -2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1837 -0.2522 -1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2485 1.1488 -1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 69 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 28 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 61 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 2 0 0 0 0 26 67 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 68 1 0 0 0 0 29 30 3 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > 54620490 > 1 > 2 69 28 20 58 45 53 44 51 38 70 76 13 19 17 27 66 33 62 48 74 72 25 65 42 46 79 63 50 40 18 9 32 77 52 68 31 29 61 49 24 36 30 71 64 55 11 35 14 59 8 12 15 1 60 34 75 78 43 23 57 56 5 73 47 39 16 26 7 3 10 37 67 21 6 41 4 54 22 > 36 1 -0.36 13 0.27 14 0.28 15 0.27 17 0.3 18 0.27 2 -0.57 20 0.3 21 0.54 22 0.39 23 0.09 24 0.28 26 -0.15 27 0.07 28 0.16 29 -0.07 3 -0.68 30 -0.07 31 0.07 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.28 4 -0.36 5 -0.81 6 -0.66 67 0.15 68 0.15 69 0.4 7 -0.62 70 0.15 71 0.15 72 0.15 73 0.15 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 acceptor 5 8 9 10 11 12 rings 6 31 32 33 34 35 36 rings 6 7 22 23 26 27 28 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341714A00000002 > 114.7265 > 50.794 > 10673678 19 18336272331026363697 11505856 67 17252881953607054676 12047536 79 11747204822834870606 14040221 178 18410298020903034519 14040221 304 18130779088194859469 14117953 113 18411142446418994420 15082195 135 18337401443473876113 15183329 4 17560513998958515427 15198563 99 17043746075981233198 15475509 35 10519990344221096096 15484559 13 17988926704039294916 17899979 129 18336561481141586316 19309040 13 17243026915160863716 20721686 124 18408318874546657594 255183 451 17414442684416931310 27425 322 17967531328269353354 3534868 343 18129671785285223624 397830 11 17604160328140081257 4073 2 18413384342291290139 4112364 45 17603863446435235757 44880568 143 18189330179441721285 45270241 37 18341615876855850359 45377200 153 14619931865083495053 5109719 28 18114755910155289353 57527358 35 17534065448446639138 6609424 69 17168130227359584836 > 723.02 22.86 6.7 2.27 75.25 2.09 -1.04 -24.89 -6.21 -16.18 -5.52 -2.37 -0.57 -1.71 > 1525.445 > 405.1 > 2 5 10 $$$$