68984318 -OEChem-04192423523D 54 57 0 0 0 0 0 0 0999 V2000 4.1660 1.4469 -0.6812 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 -0.6666 -1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.9182 0.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 -0.7410 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5738 -1.4982 0.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -0.7655 1.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -0.0279 1.7312 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 3.0874 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 3.4116 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9429 2.5809 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4064 2.1255 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6903 0.1729 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4718 -0.0669 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 -0.8876 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -1.3670 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 -2.1877 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -2.4276 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.6155 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 -1.5693 1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 -1.0083 2.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2743 -1.8052 -2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -2.8772 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 0.7487 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1092 -0.3663 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3765 0.5156 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6655 2.0422 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9551 1.5762 -1.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 3.1028 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 2.8698 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1299 -0.8844 -2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 3.8828 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2172 2.9166 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7672 4.4285 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6649 3.0392 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1113 1.5271 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 2.6765 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 1.4081 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 0.7665 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 -3.0588 -1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -3.4539 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 -1.8019 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.4982 3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -1.4457 -2.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 -2.2821 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 -2.5106 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3755 -3.8204 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 0.9136 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.2623 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4722 1.4729 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 4.1092 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3403 3.6963 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1883 -0.6144 -2.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6203 -0.3404 -3.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 -1.9463 -3.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 24 2 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 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 M END > 68984318 > 1 > 34 115 31 154 178 128 71 7 148 88 161 89 172 107 105 170 44 97 11 48 126 54 163 98 166 45 87 8 159 78 140 66 121 93 137 39 168 162 24 84 176 5 130 61 3 177 120 16 151 76 157 85 95 37 167 116 139 64 174 102 132 35 117 27 169 119 28 118 124 1 108 142 99 4 80 53 12 51 112 144 103 136 22 134 141 114 100 90 125 70 127 111 92 18 145 91 19 160 109 138 69 133 113 110 9 58 2 15 62 47 60 155 6 135 165 46 104 173 72 101 94 77 164 175 156 122 20 57 50 150 38 67 41 33 171 79 147 30 26 63 40 86 123 59 75 96 81 152 129 32 14 55 153 52 17 131 68 73 106 74 146 13 83 42 25 143 23 10 158 29 56 82 36 149 65 43 21 49 > 44 1 -0.36 10 -0.2 11 0.38 12 0.08 13 -0.15 14 0.08 15 0.05 16 -0.15 17 -0.15 18 0.43 19 0.05 2 -0.36 20 0.48 21 0.28 22 -0.01 23 0.09 24 0.54 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.28 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 38 0.15 39 0.15 4 -0.36 40 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.73 8 -0.19 9 -0.2 > 10.6 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 6 18 19 22 rings 6 12 13 14 15 16 17 rings 6 23 25 26 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041C9DFE00000022 > 97.249 > 40.61 > 10055352 69 18261962830967080833 10811444 77 18411979200374044568 10928967 22 12391511966959867373 11112241 14 18333728001517772597 11476731 99 18339071576057672392 12120059 20 12534760808523641708 12422481 6 15068610570080428450 13103583 49 8862653643067119239 13690498 29 13326587275683575171 14187579 7 18340487747355345377 14251740 57 10447920677008649648 14347329 18 17458641003047662884 14420673 8 10015596016735272625 14556957 393 16916799430764745984 15238133 3 16660645198172925376 15530120 55 17846202380829631853 15669420 48 18128809932105583511 15684393 108 15697729198107614669 16989378 47 14979952609763606600 1768 210 18334005108565347669 19246450 95 14202211913094449756 21033648 144 18270696366592610906 21033648 29 18040444307956749498 21859007 373 18259702294635144036 21968339 14 18060415816390599408 23516275 100 18336536222550779852 2748736 6 18187078494452553212 2838139 119 18334853875306495827 3459 39 16877662353249920147 376196 1 18187936053287357307 393628 179 18196638804149551824 4330586 98 17845923152268360647 44317340 157 18341898446621940571 4756326 101 18057011771262180776 6376802 90 18264774427515918818 6697151 62 18128268800945222382 7918774 8 11240000061638768521 > 578.08 20.36 4.15 2.27 0.53 2.34 -0.41 16.25 -10.02 4 0.82 -1.63 -1.07 4.15 > 1246.76 > 319.1 > 2 5 10 $$$$