60192369 -OEChem-04192421283D 80 85 0 1 0 0 0 0 0999 V2000 0.8835 4.9782 -1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 2.7195 0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 3.5873 0.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 -0.7427 0.7713 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6638 -2.7648 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 1.6812 -0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 3.7126 -0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 0.4570 0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0970 0.4147 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 0.1801 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 -0.5207 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -0.7737 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 0.4965 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 1.4968 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 -1.9603 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -2.1896 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 2.7192 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 2.9698 -0.4599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1840 -4.1466 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -5.1072 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 1.7761 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 3.1680 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -6.5554 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 -4.9584 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 3.5937 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -7.5407 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -5.9465 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 1.6933 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -7.3838 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 0.9923 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 3.8058 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 1.6159 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 3.0029 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 0.2093 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -0.8540 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 0.9664 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3607 5.0127 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -2.0320 1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 2.2274 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 -0.5472 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 0.0577 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 -0.3640 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 -0.8581 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -0.3757 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.7424 -1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -2.3912 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -1.9700 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -2.1798 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -2.7874 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 3.6585 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -4.2543 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -4.4478 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -4.8755 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 4.7027 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -6.6604 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -6.8145 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 -5.1205 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9433 -3.9465 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 3.1442 -2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 3.4856 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -8.5657 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -7.3810 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -5.6942 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 -5.8553 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 -8.0568 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8724 -7.6835 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7268 -0.0921 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 4.8886 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 1.0018 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -0.3504 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 5.3565 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 5.3061 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1029 5.4209 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 5.4367 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1334 -1.8219 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8136 -2.3427 2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 -2.8704 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7289 3.0800 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 2.3817 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 2.2319 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 71 1 0 0 0 0 2 28 2 0 0 0 0 3 33 1 0 0 0 0 3 37 1 0 0 0 0 4 9 1 0 0 0 0 4 35 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 28 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 54 1 0 0 0 0 8 28 1 0 0 0 0 8 34 1 0 0 0 0 8 70 1 0 0 0 0 9 36 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 36 39 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > 60192369 > 1 > 1 28 51 62 37 93 43 40 79 80 88 45 10 106 7 90 2 36 92 14 98 109 32 77 72 86 38 63 116 95 41 69 87 30 75 16 48 67 59 11 21 111 24 50 33 71 85 49 27 89 20 4 115 118 56 103 78 39 84 108 29 99 66 74 25 114 96 117 44 46 52 55 100 76 22 53 81 34 31 9 47 35 57 54 83 60 110 107 15 61 42 23 112 3 101 104 18 102 73 113 82 91 65 17 6 26 64 70 68 19 8 12 94 13 105 58 97 5 > 36 1 -0.68 10 0.18 13 0.3 14 -0.18 15 0.27 16 0.27 17 -0.33 18 0.48 19 0.27 2 -0.57 22 -0.15 25 0.28 28 0.69 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.06 35 -0.04 36 0.11 37 0.28 38 0.18 39 0.18 4 -0.02 5 -0.81 54 0.27 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.03 70 0.37 71 0.4 8 -0.49 9 -0.41 > 9.8 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 34 35 36 rings 5 7 14 17 21 22 rings 6 20 23 24 26 27 29 rings 6 21 22 30 31 32 33 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0396767100000001 > 88.1006 > 76.3 > 10074138 170 18268972289526733722 10940486 97 18262245533486488228 11135926 11 18193552273384090469 11445158 3 17749402459177873253 11578080 2 16012399298381392613 12107183 9 17979930628708607707 12633046 712 17545586212571207639 12677640 9 18339921631414167643 13757389 114 18410862078963233710 13785724 45 17692543616466211710 13835254 42 17907575088182002770 14790565 3 18337954476722766432 14866123 147 18411976983511244354 15400415 2 18339361846984473881 15927050 60 18410576150222027202 16992752 21 17906181994755967820 18393751 57 18267298725238493024 19301679 30 17835797874273441922 21033648 29 18271798017214944768 21133410 171 17329369338735002394 21583282 1 17314250993206271140 21716022 299 16162367495946497826 22223350 30 18200027489963205000 22956985 138 17329151269515456542 23559900 14 16536225187901610203 3383291 50 18339636733997537930 3411729 13 18052821347305922937 3534868 343 17397833860993425212 4461854 278 18339096938497854179 5309563 4 17834675281650179382 6058803 2 18116153453906083636 6697151 62 17404841035797534791 6700243 42 17911834511020213014 70251023 43 17758956317943637954 > 754.22 13.03 12.28 1.2 18.32 20.34 0.18 -5.41 -4.16 -25.48 1.36 0.66 -0.28 -3.83 > 1623.499 > 414.5 > 2 5 10 $$$$