9575851 -OEChem-10101916213D 71 75 0 0 0 0 0 0 0999 V2000 -8.8275 -3.3193 -0.6408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -0.0849 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 1.1066 -2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -2.5051 2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9176 -0.1922 2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7884 -2.6849 -2.7561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2057 0.0777 -1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 1.3783 1.1203 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 0.2551 -0.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 0.0413 1.1248 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.3295 -0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 3.4659 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 3.9889 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 2.0053 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 1.7786 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 3.1125 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 1.1272 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 4.3135 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4777 5.3780 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 1.0171 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 5.6935 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 6.2251 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 -0.8072 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 -0.5973 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -0.3795 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -1.2129 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -2.0682 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1253 -0.8043 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 -1.2333 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -2.4739 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9704 -2.9016 1.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5868 -2.0764 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2264 -1.6473 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3229 -0.7676 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4572 -2.2833 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8424 -1.0727 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0380 -0.1536 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9342 -1.7385 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -3.8074 2.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8590 -0.4630 3.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3254 0.0999 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2215 -1.4851 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4170 -0.5659 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8429 -2.4094 -3.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2969 3.5973 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 3.9175 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3608 5.8169 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 6.3548 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 7.3005 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 0.4580 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 -0.3422 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 0.6013 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 -1.0807 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9374 -3.1734 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -3.8961 1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9369 -1.8460 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5190 -1.9784 0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 0.4004 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7963 -2.4574 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -3.9894 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -3.8677 3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 -4.5830 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8612 -0.1050 2.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8522 -1.5201 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5396 0.1049 4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4791 0.8155 -2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0717 -2.0034 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4193 -0.3687 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8421 -1.3501 -4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -2.7794 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1651 -2.9666 -4.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 2 0 0 0 0 3 20 2 0 0 0 0 4 27 1 0 0 0 0 4 39 1 0 0 0 0 5 28 1 0 0 0 0 5 40 1 0 0 0 0 6 32 1 0 0 0 0 6 44 1 0 0 0 0 7 34 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 50 1 0 0 0 0 10 23 1 0 0 0 0 10 51 1 0 0 0 0 11 34 1 0 0 0 0 11 36 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 28 33 2 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 41 1 0 0 0 0 37 58 1 0 0 0 0 38 42 2 0 0 0 0 38 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 41 43 2 0 0 0 0 41 66 1 0 0 0 0 42 43 1 0 0 0 0 42 67 1 0 0 0 0 43 68 1 0 0 0 0 44 69 1 0 0 0 0 44 70 1 0 0 0 0 44 71 1 0 0 0 0 M END > 9575851 > 1.2 > 69 63 103 161 58 92 21 112 154 4 16 166 104 19 79 90 148 167 54 121 96 144 98 23 163 118 1 110 36 137 43 170 68 53 165 76 101 162 17 75 2 168 122 158 46 24 44 127 81 35 106 105 74 119 48 153 15 111 91 66 113 73 132 155 31 8 131 133 88 10 143 164 99 55 11 120 142 130 152 87 12 39 26 83 128 93 7 25 146 14 52 126 50 157 13 42 94 97 123 33 6 5 129 28 18 78 115 136 38 80 85 9 62 108 37 156 140 150 160 82 159 139 29 49 116 84 41 125 51 147 151 77 20 70 169 57 30 71 27 72 102 45 124 114 100 47 60 117 3 86 138 145 65 135 141 34 107 89 67 59 32 109 61 64 56 95 134 149 22 40 > 62 1 -0.18 10 -0.46 11 -0.55 12 0.09 13 0.03 14 0.36 15 0.03 16 -0.18 17 0.56 18 -0.15 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 0.1 24 0.12 25 -0.15 26 0.09 27 0.08 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.54 35 0.18 36 0.12 37 -0.15 38 -0.15 39 0.28 4 -0.36 40 0.28 41 -0.15 42 -0.15 43 -0.15 44 0.28 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.37 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.36 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.49 9 -0.55 > 11 > 16 1 10 donor 1 11 donor 1 15 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 12 13 14 15 16 17 rings 6 12 13 18 19 21 22 rings 6 23 25 26 27 30 31 rings 6 24 28 29 32 33 35 rings 6 36 37 38 41 42 43 rings > 44 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 00921DAB00000045 > 204.3398 > 81.234 > 10076449 9 18410860966482282218 11059845 2 17274279257859602657 11227688 84 18336812105847809119 14068700 675 18408045104836033204 15320295 44 18120090577364195478 15538507 32 18339084903893975492 15776043 110 12535354484721078454 16992752 21 18411420579093295989 19246450 95 9871745810708477212 21133410 32 16299250015173492625 21796203 349 18265354913983632403 23729398 52 18193563487021785252 23729417 116 18410289199246644725 255183 451 18271236227144798845 4330586 98 17313110795279101387 4756326 101 13551471505815593934 54039377 194 18412265051278520687 5912855 24 18119811300841139153 6057620 51 18261394421497659978 6058803 2 17683796619330683074 6673363 416 18411426086359850948 6691757 9 10665239132927149812 6700243 42 17915760694600679052 86090 222 17604700205734682843 > 852.23 28.91 6.75 2.48 44.26 13.93 -0.42 -33.76 -15.94 -5.21 1.44 -3.7 -2.63 -3.03 > 1867.87 > 460.7 > 2 5 10 $$$$