24154435 -OEChem-05082423083D 44 45 0 0 0 0 0 0 0999 V2000 3.9360 2.1883 -1.2360 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -0.9534 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 0.2379 -0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 0.1222 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -1.7506 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2176 0.4475 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -1.1807 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 1.0634 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 -1.5250 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 0.7760 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 -1.1155 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -0.4355 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 0.5339 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6711 -0.0265 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 -0.4488 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 0.0423 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7645 0.2925 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9908 0.4295 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9710 0.6798 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 0.7483 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 -0.1256 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -1.7720 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 -2.7863 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 1.0469 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 0.5162 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3225 -1.7557 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -1.2890 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 2.1034 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 1.0952 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -1.2919 -1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -2.6209 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 -1.4347 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 -0.6563 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -0.1615 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 0.5560 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4386 1.5429 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1630 -1.4835 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 -0.1764 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 0.2435 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 0.4877 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8224 0.9282 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0231 1.0510 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7408 -0.8847 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1991 0.8923 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 2 3 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 21 2 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 24154435 > 0.8 > 2 67 105 22 40 106 95 76 59 35 66 57 52 60 68 19 110 18 63 93 17 47 98 65 100 86 11 114 5 44 82 64 28 53 15 83 34 26 112 21 12 42 97 61 31 43 32 94 24 46 108 77 113 45 8 30 4 29 20 89 13 69 37 80 3 81 56 36 14 50 96 78 84 87 39 104 51 9 10 92 23 90 72 85 79 41 6 55 16 38 74 111 107 109 88 103 7 101 62 25 115 49 70 27 58 48 102 75 54 73 33 71 1 99 91 > 32 1 -0.38 10 0.5 11 -0.29 12 -0.18 13 0.44 14 0.03 15 -0.29 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.3 3 -0.66 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.27 6 0.27 7 0.3 8 0.3 9 0.41 > 8.2 > 6 1 1 acceptor 1 2 cation 1 21 hydrophobe 1 4 donor 6 14 16 17 18 19 20 rings 6 2 3 5 6 7 8 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 0170914300000002 > 54.8514 > 30.446 > 10 15 17821732757736598565 10087517 78 17131839737724883849 10299344 5 13912323473613598392 10670039 82 16773800260534899417 10730089 173 16845576401033997081 11089746 13 17632574976290968785 11315181 36 13398913138148628891 11524674 6 17313105271703168547 12236239 1 17703791397364338591 12596602 18 16660649587529690705 12616971 3 18187643656545532814 12838862 33 18130493159589977993 13631057 29 18200587138337417703 13668630 136 11314030175479440161 14251764 18 18343299275321518638 14344974 204 16661790919080177131 14729087 3 17346878944408067369 15183329 4 17989216944653860308 15348495 7 17386015030286366241 15352257 5 14779260900150808128 15716309 27 15430038768271965763 1577012 14 18335985384730634828 200 152 8862949359991528591 20281389 69 18408601482877288668 20554085 129 16056587743442629910 21095086 128 13984658140677135952 21150785 3 13110960929136581818 21267235 1 11458427925227323471 21774942 28 16558759975023321552 21792961 116 17241311496437104350 23035841 295 13840263693305506384 23198884 109 16415484839980509423 23559900 14 11743829266566721719 246663 6 14851604363148916586 2767999 5 18202847656248183481 2838139 119 18273213110454797801 3009799 131 15913329104535180866 3178227 256 17821447967852237512 328311 84 16805602560510418634 33532 11 14418124098737449520 335352 9 18409727391964468262 34797466 226 13840269183212986790 4340502 62 16877661258297335522 445580 204 17274829030183082627 5104073 3 18190458457973553186 5207 217 11023823989970458436 5385378 56 18271246028202418590 59755656 520 17458340875018021179 > 421.08 22.83 1.51 1.26 5.54 0.23 0.39 4.32 9.01 1.33 -0.5 -0.89 0.06 -1.09 > 847.201 > 247.2 > 2 5 10 $$$$