69790953 -OEChem-05112420383D 46 49 0 0 0 0 0 0 0999 V2000 -6.3693 -1.1688 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -2.5748 0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 1.7207 -0.2749 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 0.1449 -0.4641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 2.3845 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 1.3478 -0.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4957 -0.4515 0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 0.7779 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -0.1650 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7622 2.0407 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 1.4026 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 0.8237 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6207 0.4427 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8789 -0.8527 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 0.5054 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -1.4401 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0557 -0.8391 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 -1.2676 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1386 -1.7812 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 3.1346 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 3.1427 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 -1.7243 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 0.9578 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -1.2451 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 0.0975 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7412 -2.5019 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8984 -2.9113 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3538 1.1640 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -2.1949 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4012 -2.7984 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 3.3314 -1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 3.7754 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 3.4944 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1282 2.8510 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0816 4.0509 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 3.3741 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 -2.7763 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5599 2.0044 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 -1.9151 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 0.4797 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8207 -2.5890 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2597 -3.2377 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5582 -2.7056 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -3.9744 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -2.7582 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4344 -2.3469 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 19 30 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 69790953 > 0.8 > 1 40 2 24 39 20 4 22 37 6 7 19 9 41 21 5 26 43 23 36 34 25 12 16 17 14 31 3 38 29 28 18 42 8 27 35 13 32 30 10 15 11 33 > 32 1 -0.36 10 0.17 11 0.72 12 0.72 13 -0.15 15 0.31 16 -0.15 17 0.08 18 0.39 19 -0.15 2 -0.36 20 0.14 21 0.37 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 -0.62 7 -0.62 9 0.31 > 4 > 8 1 1 acceptor 1 4 acceptor 4 3 4 5 11 cation 4 3 6 7 12 cation 6 14 15 22 23 24 25 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 18 rings 6 8 9 13 16 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0428ECE900000001 > 112.4693 > 40.687 > 10595046 47 18410013230480290496 10616163 171 18340768139488120103 1100329 8 18266176330125476351 11135609 187 18043252538338813908 11524674 6 16200433585090939831 11578080 2 17170099353620926799 11963148 33 18410285904927782326 12107183 9 17690843358765906867 12107698 1 18342174500896333807 12166972 35 17967533501432906812 12236239 1 18408325475372658404 12516196 113 18412824707092044344 12553582 1 18339063956631448271 12596602 18 17703795842180509371 12760667 363 18341048605875386583 12838862 33 18265313131776846271 13402501 40 18259987110363701331 13533116 47 18339924947298238377 13631057 29 18413387635744566233 13862211 1 18334293150504764954 14068700 675 18342455984542334201 14394314 77 18412268307043585745 14790565 3 18409173190880865180 14931854 50 18261106374862576319 15196674 1 18410293567227351188 15927050 60 12716874568921330526 17349148 13 17749393624988611968 17492 89 18267583507377620175 17857418 61 18410292510222362725 1813 80 17531820051938854380 18681886 176 18409163338278499440 20028762 73 18342175579092153790 21033648 29 12036023446808904636 21054139 6 18334295357838477650 21065198 48 18338234864628866642 21130935 74 18269550547582452586 21197605 99 18341051899957560254 21236236 1 18411702054022163536 21267235 1 18411705395533152094 21673915 165 18410575063546997046 21792934 111 18272365409018397009 23522609 53 18123503610948094657 23559900 14 18339070592757302041 23622692 118 18412544327691034661 25147074 1 18338815488732238645 3004659 81 18187076300071709781 335352 9 18412260624185421429 34797466 226 17203615921632596460 350125 39 18412263934972106041 4214541 1 18340487772512946309 4461854 278 17987810725233613479 46194498 28 17241041132087329357 463206 1 18195805400284381407 465052 167 18270685375992632287 5104073 3 18271236128550124160 559249 180 18410572860534917781 999808 66 17968387835691750515 > 519 15.54 3.36 0.74 1 0.78 0.03 -7.85 -0.55 -2.3 0.5 -0.14 0 -1.54 > 1151.282 > 275.9 > 2 5 10 $$$$