4186094 -OEChem-03192406213D 53 55 0 0 0 0 0 0 0999 V2000 1.3038 -0.3811 -2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 -1.9016 -0.7485 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 0.7482 -1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 0.8906 -0.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8845 -1.1522 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.9989 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 3.3211 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 1.7621 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 3.4381 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4462 1.8815 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1149 3.2097 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.2219 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 -1.2457 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -2.2012 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -0.1555 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 -0.2317 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -2.2915 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 0.8571 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 0.9293 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8205 -0.3745 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 -1.4617 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0452 -1.5339 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.7549 1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0345 2.1121 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2856 -0.4769 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 -2.6442 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -2.1199 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 2.0596 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 3.4319 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 4.1530 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2273 2.5067 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.7806 -1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1682 2.7161 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 4.4333 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5324 1.7872 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1211 1.0540 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 3.2328 2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 4.0292 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 0.9133 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3092 -1.8432 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -2.9334 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 1.8889 -0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1168 -2.3920 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 -2.5025 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -3.1273 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8129 2.0520 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4977 2.2941 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 2.9876 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5572 0.1139 1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5903 -1.5105 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8626 -0.1304 -0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -2.9119 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2131 -1.8559 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 23 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 4186094 > 1 > 1 53 25 43 26 22 18 28 17 61 49 24 46 13 31 56 35 42 27 33 21 39 62 59 51 37 54 44 23 29 6 48 47 34 15 36 12 38 45 8 52 63 55 30 50 64 3 19 40 10 32 57 9 2 4 20 16 7 11 58 66 5 60 65 41 14 > 31 1 -0.57 12 0.62 13 0.12 14 -0.11 15 0.54 16 0.09 17 0.09 18 -0.14 19 -0.15 2 -0.28 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.14 26 -0.15 27 -0.01 3 -0.57 39 0.37 4 -0.73 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 52 0.15 53 0.15 6 0.3 > 8.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 17 23 26 27 rings 6 16 18 19 20 21 22 rings 6 6 7 8 9 10 11 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 003FDFEE00000001 > 62.3588 > 40.603 > 10006869 2 18202001015147179441 10165383 225 18187935044824104220 10411042 1 18194683662464644450 1100329 8 17907295455968548472 11405975 8 18408889508269638131 12107183 9 18122347878973088417 12516196 113 18337952273409733970 12549972 3 17895493508387229587 12616971 3 18131067126566815983 12925494 130 18338510821417614649 13073987 5 18408890642446887865 13533116 47 18408888447159449915 13878862 14 18265029411018037357 13899415 154 18338241466774699142 14341114 176 18410015420850197547 14739800 52 17988354974793205369 14849402 71 18409173224876730080 14955137 171 18269838614669317710 15420108 30 18057304284530960510 15475509 84 18197214754631010496 15927050 60 18195808698993221110 17844677 252 18411424973477387851 17980427 26 18055337279456176180 18681886 176 18343017757590827074 18785283 64 18334569183668234264 21033648 29 17912073169236282640 21304253 13 18269266881749998866 2132832 1 18059297552313318601 21344244 78 18201708523077558872 21452121 103 18410008866334549457 21792934 111 18259705576491551985 21859007 373 17460012030256168973 22182313 1 17677028197205706151 23559900 14 18113903762593870703 24771293 8 18200010942456273042 3411729 13 18410854408562846304 3421961 26 18335417941893274702 350125 39 18261676965404041981 376196 1 16912839231033018200 3886686 26 16026731291079945266 4073 2 18041850630905871587 4093350 32 17561086895644425942 4112364 45 17345737711969183928 4144715 1 18336554845828167979 5104073 3 18409740552018465993 513532 50 18131359626734897742 5385378 56 18338794619770548976 5895379 119 17273152193009164224 59755656 215 18408889568125055580 67856867 119 18412260640811077539 7495541 125 18260551082524503115 9896288 288 17326606403410059320 > 528.08 14.75 4.12 1.13 24.04 1.83 0.11 0.08 -3.12 -7.36 -1.38 -1.02 0.16 0.56 > 1129.545 > 291.2 > 2 5 10 $$$$