66894086 -OEChem-04262407343D 50 52 0 0 0 0 0 0 0999 V2000 -9.5390 -1.2837 -0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 2.1934 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 1.8074 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 0.0757 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 -0.4419 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8978 -2.8509 -0.5579 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 0.3440 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 0.8799 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 0.3840 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 1.6512 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0516 -0.6952 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 1.9190 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 -0.4272 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 0.9822 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 -0.4544 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 1.1595 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9930 -0.8043 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 1.0117 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 -1.6331 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2927 -0.7370 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 -1.3647 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0384 0.4513 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 0.2480 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 0.7369 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 0.6489 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9698 -1.6207 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9534 0.7493 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6589 -0.4295 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7293 -2.4996 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 2.5081 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.7179 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2108 2.9437 -0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -1.2648 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -0.9115 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 2.1958 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2389 -1.3070 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5833 1.9352 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 -1.3381 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4011 -2.2841 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8309 0.9440 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 -0.7906 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0932 1.6919 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5325 -2.5320 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4915 1.6761 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7449 -0.4197 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4350 -3.6911 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -2.9075 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7761 -2.7926 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5685 -2.3588 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1170 -3.3106 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 15 1 0 0 0 0 5 25 1 0 0 0 0 5 38 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 23 2 3 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 66894086 > 1 > 1 10 6 9 3 11 8 4 5 2 7 > 47 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.12 16 -0.18 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 0.62 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.55 6 -0.9 7 0.12 8 0.03 9 0.09 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 15 19 24 26 27 28 rings 6 7 8 10 11 12 13 rings 6 9 17 18 20 21 22 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 9 > 03FCB90600000001 > 115.2199 > 50.749 > 10 15 11024108741754073293 10066227 49 18341332189296417990 10076449 9 18272653449929347881 10299344 5 17846778503621244124 11135609 127 17822019761724044940 11408170 108 16917078711683042294 11463208 3 18412830187334054102 11638347 137 14620516701815417380 12082328 90 18341328899161506869 12089408 11 18409451375348326000 12539745 222 17917715678416034217 12592606 108 18409449185030776784 13885169 127 18410012100445390976 14202775 3 18411422804182306510 14251764 18 17846501418169805296 14251764 46 18410573989446424936 14251920 17 18337110168758999948 14428016 248 13110958756379028818 15065858 18 18411695487117570068 15247644 1 17418094321404082086 15461852 350 18113056030502153597 15510794 2 18408323297808291683 155225 1 8574439725367112367 15840311 113 17822575014326133324 15849732 13 18333167279945269053 16067689 302 18271810077235107263 16120349 18 18186804708453635852 16728433 110 17989201569452078328 1754911 235 12179845013207708363 1818759 1 18272653445708058087 18335252 98 18272090487460075318 19301679 30 16844459228864735556 20105231 36 18337112358859823251 2026 5 18341895143281296519 21130935 74 18128820738417256682 21150785 3 17095241414840751060 21267235 1 18410573998574787097 21315763 28 18412263934576785497 21362267 20 18201716301702559015 21362267 313 10591500381752988348 21792961 116 18343862213756380601 232437 2 18411138043232990482 23559900 14 18411975897823658592 23569917 315 18411426106901315879 23576562 1 15575294214778734511 246663 6 18272371974915427816 249057 3 16153714244930742560 3092352 35 13912323482145972409 335352 9 18333453153775507996 3711267 37 8214145204988824023 44426701 170 17972602358388408259 45377200 153 18335983172791667139 54039377 194 18411981386706921047 5758199 1 12751238099370991452 5937810 71 11891595911985634239 59520757 100 16443638995157444402 6201320 215 17059786499401115953 636775 8 16950851401647942195 67123 10 18409448094414947764 9953998 17 12175619582155001213 9962374 69 18059846307341569924 > 564.26 38.43 2.11 0.73 6.59 0.67 0.03 20.89 3.41 -0.38 0.06 -0.44 0.03 1.93 > 1218.435 > 307.3 > 2 5 10 $$$$