54662892 -OEChem-04242420283D 62 66 0 1 0 0 0 0 0999 V2000 1.4972 -4.0736 -1.5493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 0.0857 -1.9614 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -2.0196 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0960 1.6722 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 -0.1986 1.0484 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 -1.3838 0.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 0.3985 -0.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9818 2.1173 0.1193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -2.3236 0.8245 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1359 -0.9903 1.5920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9443 -2.0081 -0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9904 -1.0492 0.1182 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3292 -2.6616 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -0.4260 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -3.2477 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -0.1405 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 0.8190 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -1.1642 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 0.2397 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0214 1.1458 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 0.0468 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 1.2929 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 1.2963 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0606 2.5194 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 0.6139 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5802 3.2932 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 1.6408 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -0.0578 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 1.9963 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6035 0.2977 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8246 1.3247 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1552 0.9444 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -3.1138 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -1.1558 2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2865 -1.5202 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -1.6400 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 -3.3165 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -3.1185 -0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 0.6151 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 -3.8200 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -2.9724 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 1.5933 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 2.1646 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 -0.6141 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 -0.4929 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 1.6110 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2393 0.7167 -2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -4.8542 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 1.8772 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.9787 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 3.1091 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 3.1482 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2987 2.9922 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 3.9431 1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1384 3.8819 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 2.1729 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -0.8568 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9088 2.7964 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 -0.2639 0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0958 1.3516 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1637 1.0921 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1297 -0.1156 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 16 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 17 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 54662892 > 1 > 1 6 7 10 8 13 2 11 12 9 5 3 4 > 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 -0.15 18 0.62 19 -0.01 2 -0.57 20 -0.15 21 0.3 22 0.3 23 0.27 24 0.27 25 0.03 26 0.27 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.28 39 0.36 4 -0.36 42 0.15 43 0.15 48 0.4 5 -0.9 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.47 7 -0.66 8 -0.81 > 7 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 25 27 28 29 30 31 rings 6 6 14 17 18 19 20 rings 6 7 8 21 22 23 24 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 034216EC00000001 > 100.7183 > 66.448 > 10533779 47 12757423900640063713 10673678 19 18408325471045951514 10692045 39 14201113501052343368 11135609 187 18341613690332784153 11135609 201 18113889468947912767 11456790 92 11386371388537243965 117089 54 9510368211949302956 11961588 58 18202846560767837438 12592606 108 10663811980526443085 12633257 1 13046241479939531819 12895836 83 18409165528411061883 13150687 139 17988653991159976054 13540713 5 17272021860653926403 13617811 41 18343579629544335361 13673619 4 11095887055664865738 13782708 43 10447927243813139641 14117953 113 18335147492641484804 14216079 64 9943808889235213881 14251764 30 9727641600859257876 14294032 229 18268715085157336175 14341114 176 8214134145099331198 14347424 109 10737297843735709047 15183329 4 16486970666613247171 15475509 35 11239995616621885062 15840311 113 18040994030001567360 16120349 189 18337394958885551836 16120349 21 9871479729269036591 16994733 274 18114178665933301009 17980427 23 17968939824571789918 18608769 82 18337113471013461195 19304144 158 18335697239437760573 19319366 153 18200869570063265223 20511986 3 18335412500496667450 20554085 129 18271796943952064304 20715895 44 18335424577944911588 21150785 3 18131628977003347309 21304303 282 18196648717297905414 21304304 249 9583518733007564553 21585481 104 16342881861899765480 21792934 111 12107782996355700751 22223350 30 12036606170470496557 23522609 53 17130726989302787689 23559900 14 17988637553444622881 24771750 20 18120102938011704245 25269216 80 17560226055576207703 2838139 119 18187922923983055404 3103668 31 17770776015939471343 3472631 163 18187087264769905678 34797466 226 18262805052161355751 3504750 166 8286189545432409537 4112364 45 18040703754589667674 4149490 64 17967816011935177259 439807 62 11959737074973654216 445580 126 17966966123331669208 44880168 125 12035718864961532072 46194498 28 18196652887140950639 5372103 7 18129942403439574320 56633871 153 10665231479168957848 6058803 2 17127629570004602899 6327066 14 18339643447121020452 6695519 79 18045532822412374555 7970288 3 11095891440911397308 8863177 126 10519689094945799524 9981440 41 18263935491738601434 > 615.14 22.05 3.43 1.47 17.36 1.83 -0.18 -23.87 -4 -4.61 -0.99 -1.13 0.05 1.61 > 1334.729 > 338.4 > 2 5 10 $$$$