69251430 -OEChem-04242404133D 42 44 0 1 0 0 0 0 0999 V2000 4.5931 3.7988 0.4279 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3829 -2.5614 -0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 -3.0644 1.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -1.0023 0.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -0.8939 -1.3202 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -2.4523 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -2.0344 0.9742 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3229 -1.4807 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 -0.0686 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -1.9114 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -0.6391 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 0.8761 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.2933 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 0.6312 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 0.2891 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 0.0072 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 2.1826 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3059 1.5998 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -1.1966 -0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 2.5444 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 1.5673 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 0.3478 -1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 1.8890 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1761 1.2784 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8632 -3.4469 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 -2.5401 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.0934 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -1.8840 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4779 -1.4594 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 -2.7358 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 -3.2119 2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0109 -0.5383 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 0.6177 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 -0.4342 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 0.7513 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -1.9285 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 2.9193 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3403 1.8819 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0994 2.0513 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7604 -0.1166 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 2.6126 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1600 1.5235 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 16 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 18 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 69251430 > 0.8 > 1 20 76 48 40 90 73 100 71 116 8 36 13 75 6 41 7 59 78 63 115 89 49 104 47 106 26 92 88 64 35 29 2 81 114 57 62 94 22 53 24 79 30 5 85 110 107 97 61 84 112 113 42 96 33 82 27 21 60 80 65 31 55 101 68 56 83 93 98 34 28 38 87 69 109 11 77 43 72 19 105 50 102 91 74 108 58 3 12 103 14 67 17 111 32 86 70 25 99 95 54 51 52 37 4 66 16 23 44 15 39 9 46 45 10 18 > 35 1 -0.19 10 0.57 11 0.12 12 -0.15 13 -0.15 15 -0.15 16 0.31 17 -0.15 18 -0.15 19 0.16 2 -0.57 20 0.19 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.99 30 0.36 31 0.36 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 5 -0.62 7 0.33 8 0.14 9 -0.14 > 6 > 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 5 acceptor 6 14 16 21 22 23 24 rings 6 5 11 14 15 16 19 rings 6 9 12 13 17 18 20 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0420B16600000001 > 62.4568 > 40.628 > 10319926 262 14563083668129170947 10904742 38 17484506091270173096 10937287 8 18339924943303808726 11059845 2 12397948460451678735 12166972 35 18056473959388001266 12236239 1 18271524200559697095 12633257 1 15792016730740848709 12769317 202 18411696604141474096 12788726 201 17274549711333267601 12839892 36 13407080288717858993 13103583 49 12180108853032851670 13878862 14 17897143772408849703 13955234 65 17896598384234713363 14251764 30 11314847070118124128 14251764 38 18121503720009045148 14251764 75 18339089296833499793 14461889 52 17385736807111537283 14528608 73 18413389817677623407 14681490 219 18342457010997930497 14848178 96 18410294756854528224 15142526 21 18261955244803992586 15183329 4 18131352994873427733 15326921 28 16689896841732171640 18335252 114 18339638928530660382 19752476 56 18342177778241217060 20511986 3 18059563702746697509 20715895 44 18342174492807793136 21033648 144 18333726914569170263 21033648 29 16950278460856486311 21049683 118 17676761045918859579 21298829 104 18343022177270326376 21315763 76 18413668006751560776 21344244 78 17901929864941954858 21475661 188 18261396689071216830 22122407 14 18120103775799099417 23559900 14 17130709366635883591 23569914 2 17172319349445379109 23845131 108 18040999557245611675 245318 6 18189351219157001140 2838139 119 18412262839407195204 3004659 81 17488181487520603318 3472631 163 18272936007543408701 34797466 226 18131077000575238815 376196 1 18269554021878029146 474 4 18408323284854889467 5104073 3 18113618988702943427 543368 44 18343580755268384205 56616090 13 18409448132864152578 57091435 61 18410006663153879592 5895379 119 17629488488544012480 6034566 193 17753629127829929356 633830 44 18410855490525495910 7288768 16 18044090374777712970 7970288 3 9511196135129533588 9777508 108 17677631897677755762 9981440 41 18124028203365480962 > 465.82 14.37 3.39 1.23 9.79 0.56 -0.18 11.11 1.71 -5.03 -0.89 0.6 -0.55 -0.89 > 1009.581 > 254.5 > 2 5 10 $$$$