58461432 -OEChem-04232408463D 58 61 0 1 0 0 0 0 0999 V2000 -0.2194 -2.5518 -1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6326 -0.7196 2.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -2.5508 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 -0.1834 3.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 2.0698 1.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 1.8054 2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -2.5657 0.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 0.4161 -2.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 3.1952 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7985 3.5248 -0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0266 -1.5548 -0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 2.9437 -1.1205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -1.4135 0.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0038 -1.5347 0.3661 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1901 -1.4247 -0.6106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6238 -0.3558 1.3133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4416 -1.6961 -0.2245 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7259 -1.2457 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9154 -0.3375 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -0.2992 2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 1.0377 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 -0.3560 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 0.1789 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7283 0.7281 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -2.3761 0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 0.8057 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 1.3002 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 -0.2763 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 -1.3763 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 -2.9198 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 2.0190 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 2.6971 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 0.9345 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3117 2.0813 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -2.4072 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -2.4423 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -0.5303 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 -1.8941 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 -1.7772 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -3.3635 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -3.3547 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 -0.0013 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0231 -3.4016 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 -1.1583 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0454 -1.7419 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 -1.9189 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 -0.3213 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0543 -3.2065 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 -3.0251 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -3.6539 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 2.9184 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 1.6057 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 -2.9995 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 0.9812 -2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7928 3.0200 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7327 2.2282 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 3.8698 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 3.9131 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 41 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 20 2 0 0 0 0 5 21 1 0 0 0 0 5 51 1 0 0 0 0 6 24 1 0 0 0 0 6 52 1 0 0 0 0 7 25 1 0 0 0 0 7 53 1 0 0 0 0 8 23 2 0 0 0 0 9 31 1 0 0 0 0 9 58 1 0 0 0 0 10 32 2 0 0 0 0 11 18 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 21 27 2 0 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 34 2 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > 58461432 > 0.8 > 3 9 7 2 10 8 1 6 4 5 > 45 1 -0.68 10 -0.57 11 -0.81 12 -0.8 14 0.14 15 0.28 16 0.48 17 0.42 18 0.33 19 -0.12 2 -0.68 20 0.49 21 -0.06 22 -0.14 23 0.49 24 0.05 25 0.28 26 0.03 27 0.03 28 -0.15 29 0.27 3 -0.68 30 0.27 31 0.08 32 0.62 33 -0.15 34 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.4 54 0.15 55 0.15 56 0.37 57 0.37 58 0.45 6 -0.53 7 -0.68 8 -0.57 9 -0.53 > 3.6 > 20 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 13 14 15 16 19 20 rings 6 13 16 18 21 23 27 rings 6 14 17 19 22 24 26 rings 6 22 26 28 31 33 34 rings > 34 > 5 > 1 > 0 > 0 > 0 > 1 > 168 > 037C0CF800000003 > 119.2565 > 101.693 > 10498660 4 18334286613000317677 11578080 2 16374712706928995702 12107698 1 18187640280374456399 12166972 35 18272079466790719726 12553582 1 15913326913864476495 12714826 92 17704069586374550023 12788726 201 18113610214659445217 13009979 54 17559410058829495690 13224815 77 18335700563336005614 13583140 156 17824843143098731283 1361 2 17689153830622783997 13944108 23 16456844867603178412 14955137 171 17836943556974041683 15324884 4 17543925954038363040 15664445 248 17549512542559576743 17349148 13 17846780672691005038 17809404 112 16127224720568454012 18981168 100 16950290580884936528 19930381 70 18193273228894151925 21033648 29 15719676433355021229 22149856 69 15502654859658589209 22182313 1 17988343953859183105 22393880 68 18341058449808443676 22907989 373 18341894065560321141 23227448 37 18338797785050553037 23559900 14 18263625321394191683 238 59 18411697703647677644 3380486 145 17608957582818044851 3380486 77 15677379651359541754 350125 39 18413388722134109983 35225 105 14563400426252117216 460360 51 18411699846915414754 469060 322 17759534652211814810 57527295 17 18041007181228916106 57527585 21 17751949009785494597 > 631.05 8.94 3.59 2.2 1.13 1.38 0.94 -0.15 -4.55 -0.32 -0.66 -0.33 0.18 0.17 > 1397.835 > 329.5 > 2 5 10 $$$$