57390429 -OEChem-04262422023D 60 64 0 0 0 0 0 0 0999 V2000 3.7777 -0.6986 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 1.1465 -0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 -0.7580 -0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -2.3791 0.2142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.9388 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 2.3676 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 3.1478 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 3.4230 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 4.2010 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 4.6230 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -0.1878 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -1.2024 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6883 -2.0954 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -0.1812 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 -1.0742 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8391 -2.8984 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2604 -0.9391 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 -2.3494 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -1.2945 -1.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 -0.7277 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6615 -0.4224 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -1.1678 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.6011 0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.8211 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 -0.3424 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 -0.2263 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 -1.3417 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 0.9977 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1318 -1.2334 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8343 1.1061 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6633 -0.0095 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 1.3817 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5214 2.7842 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 1.5066 1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 2.8270 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 3.6135 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 2.9801 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 3.7570 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 5.0794 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 3.8192 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 5.1540 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 5.3274 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3466 1.6830 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2443 0.8704 -0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -3.9464 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9465 -2.9574 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -1.5649 -2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0864 -0.5572 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1616 -0.5450 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2370 -0.9620 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6903 0.6422 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -1.3403 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -0.3322 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -1.1085 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 0.6257 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 -2.3015 0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 1.8737 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7771 -2.1021 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 2.0589 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7226 0.0749 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 57390429 > 1 > 1 20 27 42 11 38 22 18 10 15 39 26 16 43 5 33 19 35 2 7 34 41 23 17 3 32 12 31 13 29 30 14 37 8 9 6 21 44 36 40 28 25 24 4 > 39 1 -0.36 11 -0.07 12 0.17 13 0.14 14 -0.18 15 0.05 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 0.08 25 0.42 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 0.33 30 -0.15 31 -0.15 4 -0.57 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.37 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 > 7.2 > 9 1 1 acceptor 1 2 cation 1 2 donor 3 3 4 13 cation 5 3 4 11 12 13 rings 6 15 19 20 22 23 24 rings 6 26 27 28 29 30 31 rings 6 3 13 14 16 17 18 rings 6 5 6 7 8 9 10 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036BB55D00000001 > 83.6431 > 45.788 > 10050765 1 18194401087628113930 100830 39 18410009893549437160 10369192 42 16989128660425741204 10411042 1 18265614471800590883 10595046 47 18333730205141866130 11101153 10 18336267942129346084 12107698 1 18409448111658217992 12166972 35 17458344182247704252 12664476 115 18060132168545578408 12741549 16 17917434272232179259 12788726 201 18261948566620315115 13383665 225 18267891435331779068 13540713 4 17772484399690045398 14068700 675 18260267490059935021 14068700 686 18270970042035566174 14118638 360 18335419029179695586 14150022 121 17988649571137637449 14394314 77 18334576850290788131 14933364 13 18409448111906248162 15131766 46 15695156443941145496 15338160 23 18201445727119859793 15419008 47 18131064953018225416 16087824 20 18336544916571135309 16090146 7 17023195920227103626 17844677 252 18409452488662259746 18336668 15 18113621214176185717 18608769 82 18342455937118293912 19611394 137 18117568533338630099 21236236 1 18412261701789494248 21792961 116 17846781768150076754 21927370 108 18262253191444149945 22956985 138 17396990531506968787 24771293 8 18130514059565121153 249057 25 17967825938068204452 283562 15 18336827494641875387 335352 9 18336256917417471071 3418910 222 18261969539167674156 350125 39 18342175574849583152 3552219 110 18041288737335173917 4144715 1 18338525140954136674 4197921 191 18333452050269788148 469060 322 18335432227160515881 497634 4 18114174208147248006 58902169 19 12319451117958870786 5969126 39 18341606027678176117 7226269 152 18333728014297101307 > 617.15 21.31 4.22 1.08 39.57 6.35 -0.07 -8.71 1.7 -7.3 0.25 -0.06 0.4 -0.01 > 1348.849 > 334.8 > 2 5 10 $$$$