68517254 -OEChem-05072408303D 49 51 0 0 0 0 0 0 0999 V2000 0.8977 -2.0929 -2.4128 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 1.3030 -1.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 0.0248 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 0.0683 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 3.8451 0.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 1.0427 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 2.0804 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 1.7247 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 3.2181 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 2.8759 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 -0.8544 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8181 0.7532 0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 -0.1140 -0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1241 1.5464 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3297 0.6541 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 -0.6462 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 0.3354 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -1.3320 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3151 -2.3684 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -1.5910 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 -3.6639 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 -2.8865 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -3.9231 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 0.5859 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 2.5071 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 1.6084 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 0.9936 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 2.1275 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 3.9767 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 2.8493 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 2.4925 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 3.3861 -1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8108 -1.6544 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 -1.3307 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 1.4561 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7851 0.0342 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9611 -0.8286 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 0.5841 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 2.3614 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 2.0097 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 -0.0546 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 1.2586 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4468 -1.3705 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 -1.1949 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 4.2425 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -0.8029 2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -4.4829 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -3.0890 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 -4.9319 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > 68517254 > 0.8 > 1 55 38 57 51 90 11 50 23 19 113 83 28 94 24 7 68 80 76 47 87 101 88 85 32 106 63 77 104 58 30 33 42 9 111 8 110 86 52 112 92 43 48 14 40 60 35 49 46 18 17 100 107 37 26 39 27 115 65 5 67 16 53 74 97 102 36 56 29 89 109 84 82 59 114 15 12 45 105 31 108 99 41 69 6 75 61 62 64 66 20 95 54 34 22 13 73 25 91 10 79 93 103 78 81 98 116 72 4 70 21 3 44 71 96 2 > 23 1 -0.18 10 0.27 11 0.27 12 0.27 16 0.33 17 0.57 18 0.12 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.48 4 -0.81 45 0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.9 6 0.3 9 0.27 > 7.4 > 7 1 2 acceptor 1 4 cation 1 5 cation 1 5 donor 6 18 19 20 21 22 23 rings 6 4 11 12 13 14 15 rings 6 5 6 7 8 9 10 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 04157D8600000001 > 59.2392 > 35.522 > 10382601 240 18334580152513619925 11578080 2 17459747012808185733 12160290 23 17471274627968884614 12532896 13 18050563251243696572 12549972 3 17531812321272287505 12553582 1 18049724018829493751 12788726 201 17398689903815496922 13004483 165 17543912299989312138 13140716 1 18263357148062558930 13533116 47 18409169888414758403 13681431 1 18265610975142940818 13878862 14 18264754482051851805 13955234 65 18408890624681541043 14022347 108 17621623626089060407 14178342 30 18115876380980388995 14787075 74 18042129752462485146 14955137 171 18341888568197517010 15842332 3 18059280025105417855 17868525 174 18048031874956050241 17980427 23 17915152686081875483 1813 80 18051695447224974443 18681886 176 17846779594010363046 19078846 21 17978239266191111635 20369508 70 18188773812886771763 20600515 1 17618216209241657868 20739085 24 18186799222746540836 21120745 212 17691138032942268510 21344244 78 18127681643948810449 21421861 104 18266187140584294089 21524375 3 18268991062807406012 21796203 349 17975724725843164971 2255824 54 18410294696329217222 23366157 5 18335706013987198789 23419403 2 17025679669459510486 23558518 356 17691397938197495476 23559900 14 17488751056424088567 298252 57 17559404745548112932 31174 14 18262512589999003231 3380486 145 17690798369337298414 394222 165 18342173414116757291 458136 41 18334581277673777509 474 4 18262803007224620909 5104073 3 18338808828065417273 59755656 520 18122054571097934340 633830 44 18128820922399640029 6442390 28 18120942960056363041 6786 2 18045523034118121234 7097593 13 18268707208613823315 7288768 16 17623831827384269545 7364860 26 18412827958282015222 7615 1 18059560374811025405 81228 2 17042873600413487812 84936 182 18342742944097401441 9841814 1 18265336105810419083 9981440 41 18194394713795810121 > 454.39 7.64 4.94 1.71 15.27 0.08 -0.19 -2.68 1.04 -7.91 0.92 -0.84 0.67 -1.24 > 935.527 > 259.6 > 2 5 10 $$$$