46371797 -OEChem-03282411553D 62 65 0 0 0 0 0 0 0999 V2000 -3.1099 -0.2443 2.0475 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -1.9488 -1.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 3.8747 0.2775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.6748 -0.8421 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 2.0764 -1.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3717 0.5537 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 0.3434 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -1.4336 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 0.6302 1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -0.9822 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 1.0455 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 2.3115 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 2.0185 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -2.2008 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2345 -0.0728 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 2.6463 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 0.8123 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 0.2665 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 1.6067 2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 2.3012 1.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6585 2.7358 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 -1.9553 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -3.1608 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 0.3660 -1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 1.0536 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -3.6300 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 -2.6699 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 -3.8756 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2702 1.1556 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 0.7515 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 -0.8041 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3753 1.4975 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 -4.3943 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -2.1645 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -0.7716 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7686 2.7875 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7971 2.7813 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2405 0.8952 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 3.7332 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 2.2517 -2.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 0.2956 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 0.4101 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 1.8323 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 3.0477 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 1.1222 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -1.2166 -1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -3.3663 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 0.0983 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5151 1.3369 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.4687 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 -4.6205 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 0.0980 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 0.5430 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8314 1.7882 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7790 -0.9888 0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -1.5656 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 -0.9399 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0192 1.4978 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 2.1102 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -4.5072 0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5621 -5.4031 1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 -3.8754 2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 21 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 5 45 1 0 0 0 0 6 17 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 25 32 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 33 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 58 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 46371797 > 1 > 1 98 77 136 15 75 92 42 65 143 122 51 4 13 130 124 119 40 147 91 128 71 17 82 21 9 32 108 49 94 63 14 132 112 43 83 127 96 106 44 125 99 85 37 73 70 55 86 138 11 126 12 88 137 113 36 8 41 129 93 115 38 35 118 133 90 26 33 111 141 10 135 74 146 28 67 103 2 102 56 68 144 25 60 78 30 89 142 69 6 53 107 66 47 24 131 87 79 145 23 45 139 29 81 116 76 31 39 134 110 58 117 84 7 54 140 123 59 27 48 16 104 64 57 72 121 97 22 105 120 101 100 61 3 114 50 80 20 18 62 19 46 34 95 109 52 5 > 44 1 -0.2 10 0.54 11 -0.15 13 0.09 14 -0.14 15 0.09 16 0.3 17 0.27 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.27 31 0.27 32 -0.15 33 0.14 38 0.15 4 -0.48 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.81 7 0.12 8 0.44 9 0.1 > 8.4 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 6 14 22 23 26 27 28 rings 6 15 18 24 25 29 32 rings 6 7 9 11 13 19 20 rings 7 1 4 7 9 10 15 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C393D500000001 > 111.2228 > 40.614 > 10006869 2 18197490736681886606 10675989 125 18342463667960005248 1100329 8 18339364175320218278 11007060 377 17981049926891428664 11135609 187 18341049743852270620 11227688 84 17479157018709242183 11578080 2 17971178245509613829 12597179 24 18041005080826001483 13004483 165 17834663899891893059 13383668 1 17823987930213449011 14028597 1 18131079199087096865 14117953 113 18409170983299187652 14394314 77 18341610447537952240 14400156 188 17402328674041880447 14840074 17 18271523113405398714 15001296 14 18335696191913951344 15183329 4 18342181097798055829 15297060 5 16773803580070514591 15420108 30 17412774729203193440 1813 80 18055350233124844135 20511986 3 18060412500000743445 23559900 14 14117517623988025465 244849 19 17532678783732109809 3298306 158 18410017671017629605 3680242 22 18408038512113461102 404807 14 15260079366681433374 4058900 60 18261972811146418933 6679774 75 18115294683453017466 7226269 152 17988652942386439568 9961470 85 18340202007918572122 > 656.29 13.89 4.8 1.81 3.13 3.54 -0.39 -6.43 0.65 5.91 -0.77 -0.77 -0.1 -1.98 > 1397.732 > 366.3 > 2 5 10 $$$$