71197436 -OEChem-04262404193D 56 58 0 1 0 0 0 0 0999 V2000 -1.1261 1.7011 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 1.7191 1.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8998 0.3163 -0.9433 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 2.2697 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 -0.2275 -0.8693 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 -3.2880 2.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -2.3564 0.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 0.3941 -0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8462 -2.2196 -0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5812 -0.8827 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0649 -2.4522 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.3164 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.2031 -2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -0.3937 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 1.5879 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 1.0319 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 -0.9246 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 -0.3819 -1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 2.1699 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 1.0362 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 0.3289 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 0.1198 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.5399 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -2.8811 1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 -2.8860 2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 0.9745 2.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0457 3.0728 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6173 -0.7187 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 2.2372 1.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 0.6015 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -3.0445 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -3.1915 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -2.9023 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 -1.5143 -3.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2486 -0.5743 -2.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.3955 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4574 1.3255 -2.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -1.9035 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -2.0555 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -0.9376 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 3.2278 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4865 -2.3653 2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -2.3903 3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 -3.9218 3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 1.6603 3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 0.1542 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 0.5837 2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6671 3.4855 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 3.1277 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 3.6682 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 -0.5876 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4625 -0.6572 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 -1.7012 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6471 2.7956 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 1.2114 1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 2.7161 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 22 2 0 0 0 0 6 24 2 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 71197436 > 0.8 > 1 21 9 8 17 15 11 20 19 16 13 5 10 18 6 12 2 4 14 7 3 > 32 1 -0.36 10 -0.28 12 -0.14 13 0.14 14 -0.14 15 0.14 16 0.08 17 -0.14 18 -0.15 19 -0.29 2 -0.36 20 0.08 21 0.08 22 0.54 23 0.09 24 0.57 25 0.06 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 5 -0.57 6 -0.57 7 -0.73 8 0.28 9 0.44 > 6.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 12 14 16 18 20 21 rings 7 8 10 15 17 19 22 23 rings 7 8 9 10 11 12 13 14 rings > 29 > 1 > 1 > 0 > 0 > 0 > 1 > 24 > 043E62FC00000001 > 128.2765 > 50.784 > 10948715 1 18201723937614898630 11370993 70 18040718103811620123 12156800 1 17831551521375110803 12236239 1 18202002131400424261 12592029 89 18113890559321051190 12788726 201 16486706843171791608 13009979 54 17271447894035796998 13583140 156 17900001343475319681 13726171 33 17775012263096189001 14787075 74 18266175222414213375 14790565 3 17560809822777507257 14955137 171 17981601568681457634 15848702 105 18060137660626815262 18681886 176 17846491487714657252 20197701 30 18410568521974195405 20511986 3 18272076163971464325 20715895 44 17409092396796733281 21033648 29 17749097881919788516 22956985 138 16445289210816339138 23175994 123 12679463109753992079 23419403 2 17839757185411721635 23559900 14 17560515235703517668 3380486 145 16608006362224042658 35225 105 17754771473298241146 3797600 57 18342453759986775159 392239 28 18263091066560023171 394222 165 18340482266438407843 404807 14 15978385880949645134 4258327 124 17461451496840283732 4340502 62 18187363259653332551 474 4 18410575123761344884 5104073 3 18272373040130744705 7288768 16 18263638623229134476 9981440 41 17337852173568276584 > 556.61 8.79 3.51 2.38 0.05 1.13 -1.32 -6.3 0.66 0.85 -2.12 -0.44 1.58 -0.57 > 1179.784 > 308.2 > 2 5 10 $$$$