2317684 -OEChem-05082407213D 68 72 0 0 0 0 0 0 0999 V2000 5.4327 2.3171 0.7585 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6068 -4.6088 0.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -2.1296 -0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8076 0.8586 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 0.1130 -0.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 3.7519 0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 -0.8079 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 1.1506 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -0.3542 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 0.2577 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0817 -3.0514 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -2.7689 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -3.9395 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -3.6687 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -1.1024 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2415 0.2555 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 -0.5921 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 1.3355 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -0.3196 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5352 -0.3933 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 0.3690 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 0.1642 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8436 0.0902 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.1328 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8621 0.1246 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1270 2.1089 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 2.6681 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4921 -0.8728 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9605 3.2664 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 1.4021 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 0.2512 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 1.6825 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4403 -0.6492 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1504 0.7750 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7854 -0.3763 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 1.5347 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 1.5580 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 2.1516 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 2.1395 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 -3.6806 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 -2.5161 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 -2.0333 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -3.3683 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -3.3587 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -4.7027 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 -4.2342 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -3.0916 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -2.1861 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -0.7326 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9993 -0.4729 -2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.6091 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2977 0.3868 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 0.2340 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4923 -0.4007 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6359 0.8150 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 2.2755 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1619 2.0913 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3044 -1.4122 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9063 -0.3738 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7589 -1.6091 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 4.2097 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9264 3.3440 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6045 3.1494 -1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4767 2.5794 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1662 -1.5518 -1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2006 0.9731 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5507 -1.0707 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 25 2 0 0 0 0 5 32 1 0 0 0 0 6 28 3 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 2317684 > 1 > 1 5 3 2 4 > 44 1 -0.08 10 0.14 11 -0.14 12 0.37 13 0.37 14 0.28 15 0.28 16 -0.18 17 -0.15 18 0.03 19 0.11 2 -0.56 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.33 26 0.37 27 0.37 28 0.49 3 -0.84 31 0.04 32 0.23 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.84 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.56 65 0.15 66 0.15 67 0.15 68 0.15 7 0.1 8 0.14 9 -0.14 > 8.6 > 10 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 1 6 acceptor 5 1 5 25 31 32 rings 5 7 8 9 10 11 rings 6 18 20 21 22 23 24 rings 6 2 3 12 13 14 15 rings 6 31 32 33 34 35 36 rings > 36 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 00235D7400000001 > 120.6887 > 50.821 > 10050765 1 18123189000915120181 11135926 11 18409160009562696887 11578080 2 17460580442838337087 12522641 33 18408604751711397718 12838862 33 18340190969768114384 13811026 1 18413394245599391118 14117953 113 18410580595934574692 14150023 79 18334292063488246787 14725015 67 18267022761844766974 14937079 2 18337110180779108796 15289351 153 18271804579792428296 15347591 1 18048600609681604421 15439362 3 18411699846715571495 15849732 13 17894911858700004460 15890870 6 18408608055232468406 15927050 60 17765163770116469240 16087824 20 18410576185093221740 16628084 112 18262226709177449382 16664035 1 18413670227709101976 20554085 129 18131338735523762706 21403212 168 18412262839939932026 22311459 1 18410855460133715948 23559900 14 18197774604408893096 23569917 315 18269559505840279326 24893992 56 18410011083081214179 3178227 256 18335428992759829136 335352 9 18411421743498697948 3383291 50 18337955692567581994 3411729 13 18409165481092893499 3633792 109 18273217491484691072 4073 2 18333455353105277547 5385378 56 18334010562572602339 6371380 46 18340486768128721048 6691757 9 16056887970198549823 99344 41 18342457062552680334 > 718.92 29.23 4.07 1.02 13.83 3.32 0.04 -16.89 -1.11 -1.76 0.63 0.53 0.42 0.9 > 1546.648 > 399.2 > 2 5 10 $$$$