11876390 -OEChem-10101914583D 55 58 0 1 0 0 0 0 0999 V2000 2.9863 -0.8627 -0.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 1.1349 0.6215 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -1.5060 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 -1.0924 -1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 0.7971 0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7331 -0.3409 0.8726 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7114 0.0706 1.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9255 0.1102 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4243 0.4070 -0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8362 1.1398 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6466 -0.7770 2.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 1.5070 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 -0.6270 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9566 0.6646 0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6438 2.0856 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -0.9672 1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 1.0242 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5428 -0.6123 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -1.2646 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 1.8597 1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 1.0097 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 1.7974 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -1.1744 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7973 0.4376 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 -1.5997 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4351 -0.6365 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -2.5845 -2.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 -1.1990 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 0.9597 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -0.4913 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 0.2877 -1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3295 1.9762 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 -1.8100 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -0.1417 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7294 2.4670 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 1.6540 -1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -0.0710 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -1.6336 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 2.8781 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 2.5025 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.9177 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 -1.4811 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -2.0442 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7853 2.7875 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 2.0358 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 1.7044 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 1.8288 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 1.2072 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 2.7292 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0767 2.0403 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0941 -2.0723 0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2839 0.7619 -2.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -2.0618 -3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -3.2792 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -3.1570 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 11876390 > 0.8 > 1 2 > 23 1 -0.43 14 0.28 16 -0.29 17 0.45 18 -0.14 19 -0.15 2 -0.57 21 -0.29 22 0.06 23 -0.14 24 -0.14 25 0.66 26 0.54 27 0.06 3 -0.57 4 -0.57 42 0.15 43 0.15 47 0.15 51 0.15 52 0.15 7 0.14 8 0.34 > 4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 6 8 11 13 rings 6 14 18 21 23 24 26 rings 6 5 6 7 9 10 12 rings 6 7 9 14 16 18 19 rings > 27 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 00B5382600000001 > 93.1219 > 35.624 > 10319926 262 12966583988763814454 10366900 7 18340207491721754233 10498660 4 17313105267270679841 10670039 82 16588023455141967606 12236239 1 18408318887668260229 12422481 6 12607138322006687987 12553582 1 17458356207945505993 12596602 18 15913325780336371866 13224815 77 18040155123418887896 13533116 47 17418372493434643279 13544653 18 18202289086591789424 13583140 156 16414620567347353513 13911987 19 17984435289451096544 14341114 176 12679190430843806233 14528608 73 17530679922478071527 14790565 3 17460864091612311957 15183329 4 17895464853008813405 15196674 1 17458335338994456905 15238133 3 14562803374125905692 15475509 35 17060611196507434167 15788980 27 17274822419790680608 1601671 61 16370720430988324343 16752209 62 17240755134610424821 17349148 13 18335422344387597513 17857418 61 16845285025778140487 1813 80 16559033817758984809 18186145 218 17968387766444427776 18608769 82 17095808841057287923 19377110 9 15985099717564564202 19862831 5 17894909642211971353 200 152 18343578569161529721 20261772 1 12175623996948747937 20645477 70 18342741793357343862 21033650 10 17751086820712467796 21792934 111 13182753541859003623 22182313 1 17532674505248279176 22393880 68 17967529082159621403 22849339 104 17386020498075750667 23559900 14 17967531306857819544 23569914 152 17544451082800478551 239999 70 18333168375821182350 2838139 119 16081350970076529847 29717793 49 18410855451796748789 3004659 81 16515952675860370042 34797466 226 18260831531378102621 34934 24 17168135780039926849 3886686 26 14256049315128174310 4340502 62 17274530019213695490 460360 51 16127263164757624652 46194498 28 18336263539196582733 465052 167 15769777987108962783 474 4 14056725638424370986 5104073 3 12823299013408232271 59755656 215 17168417174166795498 633830 44 18262529095289367913 9709674 26 18113908203088914240 > 532.17 12.19 2.05 1.93 5.46 0.2 0.57 -1.57 6.24 -0.87 0.04 -0.8 -0.66 1.27 > 1158.482 > 286.6 > 2 5 10 $$$$