2963522 -OEChem-04192404283D 42 44 0 0 0 0 0 0 0999 V2000 -0.5156 -2.9339 0.0808 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1259 -3.8843 -0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 -3.2548 1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 1.8934 1.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.5454 1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5648 2.0911 -0.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 -2.4775 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 -1.3264 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -0.1599 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 0.9460 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.4261 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -1.4018 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 0.8528 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -0.0665 -2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -0.5303 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -0.3143 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 2.1127 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -1.1724 -1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 0.6594 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 1.1004 -2.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 0.9333 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.0176 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 2.1879 -2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 2.5387 1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 2.0698 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -2.6698 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -2.3068 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9507 -0.8840 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -0.7318 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 -0.3825 2.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -1.8674 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2394 2.9859 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 1.1606 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 0.2258 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 3.0947 -2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2992 2.7372 1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 3.1509 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 2.0706 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 3.1852 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3480 3.0653 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 1.8254 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 1.3475 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 32 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 2963522 > 0.8 > 1 37 34 62 25 43 61 63 56 14 33 2 31 58 52 7 23 3 49 47 32 65 24 5 57 64 51 48 41 38 4 27 40 10 50 45 55 44 26 54 59 9 30 42 22 46 20 12 39 11 29 6 35 36 8 17 53 60 15 19 16 13 18 21 28 > 34 1 1.45 11 -0.01 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.42 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.53 5 -0.36 6 -0.36 7 -0.76 8 0.2 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 11 15 18 19 21 22 rings 6 8 9 10 12 13 16 rings 6 9 10 14 17 20 23 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002D384200000001 > 89.5683 > 45.721 > 10165383 225 17549599240373956347 10675989 125 18129091230736324673 11244481 83 16227770673592925125 11640471 11 18187644772968095036 12156800 1 14817648256611052377 12788726 201 17974572704203391415 128993 33 18046382770179415116 13009979 54 17465643990669635114 13965767 371 18117256100173936544 14713325 29 17469937514745860694 15664445 248 12462699868743328331 17492 54 15979434105518337597 18981168 100 18266765582373936414 20715895 44 17970037047256414495 20905425 154 17118594217054476513 21330990 113 17693095163655917402 21475661 188 16879901938530616053 21756936 100 16086195564174311076 22149856 69 18341343185404044265 23419403 2 16178966500905667195 23557571 272 17917147328786069254 23559900 14 17898586271978346515 238 59 18125463937448331043 35225 105 18049473561995116819 3797600 57 17536346921213510259 469060 322 16522462063616554609 474 4 18262236604217135685 57527585 21 16414084194762837129 5845 1 11098425935224390379 9981440 41 18057302067795456682 > 484.01 6.11 3.67 2.37 3.62 2.52 -0.31 -5.02 0.56 1.02 0.06 -1.49 -1.11 -1.18 > 1043.147 > 267.9 > 2 5 10 $$$$