40572480 -OEChem-04192402353D 46 48 0 1 0 0 0 0 0999 V2000 1.0492 -0.4497 -1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 0.3283 -0.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 0.1505 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 0.8940 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -0.6184 0.4399 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8071 -2.0610 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -0.3112 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 0.4592 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -2.4036 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -3.0470 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 1.4283 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 0.5266 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -3.7321 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -4.3756 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -4.7181 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 0.9633 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 0.4660 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 2.7893 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8427 1.2786 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 1.3393 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 0.8420 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 3.6577 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 1.6791 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6211 1.7690 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4708 3.1459 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 -0.4572 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 1.2442 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 0.8031 1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -0.5088 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -1.6633 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -2.7933 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 0.2247 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -3.9998 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -5.1436 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 1.0152 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 0.1377 -1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8471 -5.7526 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 3.1792 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 1.6758 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3724 0.7886 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1274 4.7314 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9108 0.8120 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 2.0939 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5943 2.4522 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5286 1.3195 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2541 3.8040 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 32 1 0 0 0 0 4 11 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 31 1 0 0 0 0 11 18 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 40572480 > 0.8 > 1 128 81 80 36 90 95 102 22 64 58 47 34 35 26 119 55 131 77 51 9 39 114 73 21 109 112 121 43 89 53 75 42 62 88 52 29 7 130 115 83 70 126 65 78 104 117 59 31 93 107 14 101 69 110 54 97 72 18 30 122 10 66 25 127 71 57 98 129 4 76 56 63 68 125 99 103 100 124 116 37 6 2 33 67 118 13 84 91 111 106 15 86 85 60 40 45 46 113 38 19 96 20 50 108 27 3 41 61 123 48 8 94 12 28 44 32 17 120 82 87 24 92 105 79 5 49 11 16 74 23 > 40 1 -0.57 10 -0.15 11 0.17 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.9 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.16 25 -0.15 27 0.36 3 -0.55 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 45 0.15 46 0.15 5 0.47 6 -0.14 7 0.57 8 0.41 9 -0.15 > 7 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 6 12 16 17 19 20 21 rings 6 4 11 18 22 24 25 rings 6 6 9 10 13 14 15 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 026B164000000001 > 71.5392 > 40.596 > 10411042 1 17690562305124206891 105312 117 18412266133683891828 10937287 8 18338795611538722475 11763715 3 17397567762089181206 11796584 16 18341620318058093798 12107183 9 18262507093110946802 12166972 35 13038897837841462312 12293681 160 17917992728911512401 12549972 3 17031100116214390713 12788726 201 18045509874138230059 13150687 139 18271810068839559319 13757389 114 18336274521386020452 13911987 19 18411694349500401921 13955234 65 17905615393932534779 14400156 350 17830160316837450981 14790565 3 18338514119171029121 15131766 46 15142958601963953990 15198563 99 18197209472522525591 15463212 79 18411130321419804191 15927050 60 18411417289349352830 16120349 189 18260543386143712405 17539 30 18126279981234993303 17980427 26 18124023542545308207 20101258 96 17977391855810394523 20197701 30 18338518543261637483 21033648 29 18413385427868431496 21304303 282 18339628019303581807 2132832 1 17900822965690373780 22950370 63 9511165370262377001 23559900 14 17692520119147664201 23929065 36 18125985299133276658 3103668 31 18194108841459091903 4015057 19 16917075455881228792 4058900 60 18268718199319479345 4258327 124 18116166634527946340 4409770 3 18337673143785814891 5219985 13 18336265635156836933 53917941 68 18412256259707136895 59755656 520 18410004425544087516 6327066 14 18335981991274447789 6669772 16 18272377416734470735 67856867 119 17977658715788850041 7226269 152 18192987338992104991 77188 2 17401208270985463323 7970288 3 9799399023269147789 9981440 41 18335145241919865905 > 493.68 14.08 5.64 1.18 16.03 6.82 0.02 -19.33 1.89 -9.15 -0.1 0.79 0.27 -0.12 > 1057.809 > 271.2 > 2 5 10 $$$$