3796606 -OEChem-04242401043D 57 61 0 0 0 0 0 0 0999 V2000 0.8216 2.6335 0.1864 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 3.6716 -1.3078 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -3.0003 0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 2.0958 -0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 2.2530 1.5644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 3.7860 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 -1.4067 -0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 -1.9841 -0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 1.2896 -0.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -2.5272 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -1.0344 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -2.2700 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -0.8091 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -0.8717 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -1.7759 -1.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 0.3920 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -1.8294 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -1.4806 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1758 -1.3421 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 0.9265 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -0.0148 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3997 -2.5278 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 -0.1655 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -2.2276 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8135 0.4298 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5139 -1.7825 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8233 -0.4562 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 -2.2545 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 0.1078 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 3.0288 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 -0.9368 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 2.9105 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 3.3657 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 3.8067 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 -3.4513 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 -2.6719 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -0.1330 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 -1.8401 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 -1.4343 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -3.1605 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 -0.6238 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8608 0.0894 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -2.6729 -2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 -0.9612 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 0.8237 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1967 -3.5580 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 0.6589 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 -3.2670 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 1.4595 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3013 -2.4712 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 -0.1119 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9897 -3.0678 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1509 1.1342 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4697 -0.7239 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 2.5196 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0707 3.3676 1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 4.2007 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 2 34 1 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 21 25 2 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 23 29 2 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 3796606 > 1 > 1 100 85 102 38 111 27 20 120 12 103 66 77 32 104 23 114 82 28 45 123 48 81 122 19 76 55 107 73 56 64 21 90 26 60 95 69 70 99 119 42 86 30 35 110 116 83 8 109 2 40 118 41 62 87 49 4 74 24 50 61 63 65 72 13 108 11 39 22 6 124 96 25 94 98 97 58 80 52 88 46 7 75 92 51 16 44 112 3 89 121 79 36 33 93 78 84 9 91 34 14 43 17 31 53 125 68 57 15 10 71 117 113 115 18 5 54 59 106 105 29 67 37 101 47 > 47 1 1.5 10 0.37 11 0.37 12 0.27 13 0.27 14 0.11 15 0.41 16 0.21 17 0.47 18 -0.14 19 0.09 2 -0.08 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.02 31 -0.15 32 -0.15 33 -0.15 34 -0.11 4 -0.57 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 7 -0.84 8 -0.81 9 -0.75 > 7.2 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 2 30 32 33 34 rings 6 14 16 17 19 20 21 rings 6 18 22 23 28 29 31 rings 6 19 21 24 25 26 27 rings 6 7 8 10 11 12 13 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0039EE7E00000001 > 96.7302 > 60.942 > 10190108 129 18335996280530174402 10675989 125 17976260459010928020 10688039 33 18259705614318017853 10939801 23 18270120240191254016 11421498 54 18334288756046892107 11578080 2 17773853416626743216 12107698 1 18334013886739886171 12166972 35 17822295720543325605 12236239 1 18201717392491687502 12293681 4 18334300889635419227 12422481 6 18200046049254972473 13140716 1 18051127287670849806 13560911 23 18410292562780732259 13590594 115 18409725175292026501 14028597 1 17676754414816122650 14394314 77 18342742970025863673 14849402 71 18191310574641674148 15021287 119 18341890848804383583 15274700 232 16973930918492019310 15276724 80 18341045294176130556 15484559 13 14816406126647626374 16993438 75 18190738636144979421 21133410 90 17489296491432994185 21236236 1 18340199687881961772 24771293 8 18057027229154563040 25223398 141 18340199704788024632 350125 39 18412543197866488536 44880168 125 17489873713124611030 469060 322 17241048686797581157 5104073 3 18266161856908342906 6009941 240 17603584098369033479 > 668.98 15.28 5.01 1.22 1.64 4.81 -0.13 -10.5 5.27 -3.43 -0.59 -0.97 -0.09 -0.52 > 1444.717 > 366.6 > 2 5 10 $$$$