25724211 -OEChem-04262419233D 51 53 0 0 0 0 0 0 0999 V2000 -3.9658 1.8067 0.7891 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -0.2889 0.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -2.1811 1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 -2.6708 -0.4040 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8532 -2.1933 -2.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -0.6965 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 -0.3529 -0.5628 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4122 1.3409 -1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 0.2025 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 0.3645 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 0.4212 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 0.5996 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 -0.5667 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6009 1.3590 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6159 0.1718 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 -0.8082 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0908 -0.0826 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -1.0318 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 1.3136 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 1.0902 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7851 2.0114 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8614 -0.3798 -0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 0.7310 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0042 1.4444 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0442 0.2643 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 -1.9485 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 0.3573 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8417 1.2333 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -3.0992 2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5877 1.5887 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 1.1157 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -0.7093 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -0.0063 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -1.5100 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 2.2321 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 1.8720 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 2.9330 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 -1.3012 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 1.6728 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.8536 -1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9326 1.9334 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0018 -0.1620 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0835 0.2095 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1240 1.9116 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 2.1824 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 -3.9544 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -3.4865 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -2.6675 3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3486 2.6076 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3260 0.9113 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6682 1.5254 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 26 1 0 0 0 0 5 26 2 0 0 0 0 6 27 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 12 31 1 0 0 0 0 13 26 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 28 30 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M CHG 1 4 -1 M END > 25724211 > 1 > 25 66 24 62 86 51 81 54 78 72 90 35 4 63 84 77 87 37 48 29 61 82 47 89 56 79 31 88 67 26 43 50 70 92 8 64 32 42 36 27 85 73 46 69 55 12 80 52 91 44 57 11 40 34 65 23 71 33 19 83 41 74 30 7 53 5 22 28 68 3 58 59 9 39 20 75 17 45 16 60 13 76 2 10 38 14 49 18 15 21 6 1 > 38 1 -0.08 10 0.03 11 0.33 12 -0.18 13 0.03 14 0.04 15 0.23 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.91 27 0.57 28 0.3 29 0.28 3 -0.36 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.9 41 0.15 42 0.15 45 0.37 5 -0.9 6 -0.57 7 -0.57 8 -0.73 9 -0.09 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 26 anion 5 1 7 11 14 15 rings 6 10 16 17 18 19 20 rings 6 14 15 21 22 24 25 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0188853300000019 > 89.991 > 55.961 > 10 15 14201402707634616956 10050765 1 17772741916990992609 10076449 9 13901911102946741992 10165383 225 17967814959245500456 10299344 5 18411418392922929913 10369192 42 16805321111029458734 10670039 82 16845298198775218577 10674148 151 18059852875021798554 10904742 90 18335422361335734922 11135609 99 9511163158138442113 11135926 11 17968085426822911962 11315181 36 16487260997258757920 12236239 1 18412260606435541081 12758862 11 16917345965706225522 12788726 201 18059856108557134281 13533116 47 18261386690535181899 13914758 101 12031793556567436843 14251764 18 18413103944839121777 14251764 46 17561084704757774836 15183329 4 17704077274450223944 15419008 47 15051729755495685313 15685185 35 18041851743677246468 15849732 13 18410013230369813461 18681886 176 17774998007376728201 19841028 212 12607139374348354628 20505436 4 18410570678090761770 20721686 146 18263360284149088053 21150785 3 18343867709979916296 21360443 120 18413110537145014159 21781055 127 17060070198779858513 22224240 67 16877946044245087624 23516275 137 18128557988628577475 23559900 14 16916774227790774185 23576562 1 18129653248971407869 249057 3 17917429856510289528 335352 9 17988921185001181341 4017518 198 16989129759430954927 4073 2 17821736022555627907 4516262 110 18260542312269330670 5265222 85 17845931952123157654 5758199 1 18259705597074702240 59755656 215 17060058108605285965 9663363 56 12967129390103141696 > 581.93 25.9 2.35 1.43 27.6 1.62 0.14 -16.5 4.49 0.11 -0.52 0.05 1.04 -3.29 > 1232.891 > 327.2 > 2 5 10 $$$$