57339838 -OEChem-04262422483D 42 45 0 0 0 0 0 0 0999 V2000 6.6826 0.1069 1.1166 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 2.0070 0.5939 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 0.7061 -0.9633 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7806 -1.7916 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4623 0.5524 -0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -1.2151 0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 -3.2592 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 3.7964 1.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -1.7867 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -0.5001 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -2.0938 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -1.1853 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 -2.8055 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1073 0.1541 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 -1.9102 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -0.2324 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5132 0.0434 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -3.0273 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 0.7684 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 -1.2959 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0451 -2.5377 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5372 -1.2512 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 1.9415 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 0.6995 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 2.8250 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 2.4730 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 4.1937 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 4.6245 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -3.8156 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 0.7469 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -2.9540 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 0.7528 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.2555 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 -3.8161 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 1.8124 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -1.8684 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7189 -3.3309 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 -1.0444 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 2.4589 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 1.8460 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6115 4.9010 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 5.6820 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 33 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 7 18 2 0 0 0 0 8 26 1 0 0 0 0 8 28 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 16 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > 57339838 > 0.8 > 1 41 21 26 40 54 6 27 29 58 2 34 56 22 62 55 9 68 8 67 33 11 63 64 3 12 10 53 19 4 57 60 42 24 35 39 47 13 7 46 31 37 43 5 45 66 15 36 20 16 51 59 44 28 38 61 18 25 32 30 49 48 69 17 65 52 23 50 14 > 42 1 -0.34 10 0.1 11 0.46 12 -0.02 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.04 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 1.16 25 -0.15 26 0.16 27 -0.15 28 0.16 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.15 41 0.15 42 0.15 5 -0.6 6 -0.71 7 -0.57 8 -0.62 9 0.05 > 5 > 9 1 5 cation 1 5 donor 1 8 acceptor 3 4 7 18 cation 3 6 7 11 cation 5 4 6 7 11 18 rings 6 12 14 15 17 19 20 rings 6 8 23 25 26 27 28 rings 6 9 10 13 16 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 036AEFBE00000001 > 97.1789 > 48.421 > 10006869 2 18191579754235104067 100830 39 18409444778985148824 10670039 82 18335718130464468588 11059845 2 17830704610170227712 11135609 187 18049426064538509517 11595378 159 18041824182433810018 12107183 9 17829879941921326114 12293681 4 18114468980095255266 12390115 104 18270411490138737268 12596602 18 17313377967898334522 12788726 201 18260821622588046123 13402501 40 18342737459223424906 13561361 72 18339911732037479008 138480 1 15743597099661150813 14028597 1 17604130611013141562 14251764 75 17695353577302858233 14394314 77 18121509213320287181 14415360 78 17396972466521049261 14713325 29 18410014299758368475 14955137 171 18193284224696212427 15419008 145 18335406960474321800 15961568 22 18410016575721783350 18336668 15 17896037805709108207 19315092 285 13555473672200771173 19611394 137 17754185498241924843 21033650 10 18190205463299859934 21279426 13 18128259987561028638 21315764 268 18411693318802696448 21716022 299 16118207961123058623 21796203 349 17757026593580063193 22182937 141 18196937660937062241 22956985 138 16960430556701449611 23845131 108 17687190795052452321 24771293 8 18272380759405287315 25019877 29 17202214095525368607 283562 15 18409163286760107683 3117164 225 17829032231151464442 350125 39 18412547634446236744 4197921 191 18187365450497902308 469060 322 18337125530885794841 50150288 127 16126700189219367705 5104073 3 18337665309728199962 550186 7 18272376356135342630 57527585 21 18127670679060879405 653340 110 18410855425916493364 7808743 9 18337670798031772080 > 529.5 13.7 5.38 0.9 20.92 5.37 -0.03 0.82 2.49 -7.54 -0.37 -0.06 0.46 0.87 > 1177.117 > 283.2 > 2 5 10 $$$$