22997395 -OEChem-04192416353D 42 44 0 0 0 0 0 0 0999 V2000 7.1886 1.0845 0.1331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -0.0331 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 2.5663 0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -2.9304 -0.3059 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.3646 -0.1355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 0.9857 0.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.5779 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -1.5844 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 0.7308 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -0.8324 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 1.7651 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -0.0756 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 0.2201 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0941 1.5202 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7657 0.2051 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -3.4917 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -3.7547 0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 1.4231 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -0.7411 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 1.6950 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -0.4693 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5012 0.7488 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5499 -0.2843 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3666 3.1948 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -1.8399 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 2.7896 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -3.7416 -2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4761 -2.7856 -2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 -4.4040 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -3.3931 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -3.7432 1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 -4.7989 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 2.1773 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 -1.6956 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 2.6473 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 -1.2149 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 -0.4631 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 0.5810 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 -1.1732 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 4.0032 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 2.4804 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 3.6215 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 22997395 > 0.8 > 1 2 > 28 1 -0.18 10 -0.15 11 -0.15 12 0.62 13 0.08 14 0.08 16 0.37 17 0.37 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 0.28 24 0.28 25 0.15 26 0.15 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.84 5 -0.62 6 -0.62 8 0.41 9 0.31 > 4 > 7 1 2 acceptor 1 3 acceptor 3 4 5 8 cation 3 5 6 12 cation 6 15 18 19 20 21 22 rings 6 5 6 7 8 9 12 rings 6 7 9 10 11 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015EE99300000001 > 115.2502 > 35.697 > 10411042 1 17762899170614965879 10616163 171 18339924943573067878 1100329 8 18266463294064915185 11578080 2 16519057563775068199 12107183 9 17756697542934324400 12236239 1 18114179718717207480 12293681 160 17846494777528270424 12390115 104 18200327527873042273 12403259 118 17967536756976529356 12788726 201 18193261099685462186 13140716 1 18122911103070875099 13540713 4 18048329855960849999 13583140 156 17168136853929300705 13785724 45 17615964414277529850 138480 1 17473825026478079811 14787075 74 18272368698403870851 14790565 3 18409732833176958896 15042514 8 18193280912875649771 15131766 46 15794001440093172948 15196674 1 18337671919081422664 15927050 60 18411136926827427958 17980427 23 17822301158526180829 20197701 30 18338231574678792527 20645477 56 18271809055316824034 20681677 155 18410008858488387610 21033648 29 18341599417618824784 21236236 1 18270682103280793575 21267235 1 18335991917370584320 21279426 13 18269560434069069078 21524375 3 18412544292961920659 22224240 67 18342464759767077827 23402539 116 18271519887805721287 23559900 14 18129940208774063496 23598288 3 18051701245678861438 283562 15 18411982451864020257 335352 9 18339643438204058076 350125 39 18410857676912152513 3545911 37 18412546531346529744 3759504 43 18334857225075135339 4073 2 18189055456121237082 474229 33 18411703197026900115 5104073 3 18262239902330403457 5364581 5 17911501414816033200 559249 180 18410288091518738146 633830 44 18128254484874264909 6669772 16 17988931028670923430 7226269 152 18060137631031958824 77188 2 17472700707377697479 9709674 26 18343026622893572822 9981440 41 18334298626392882643 > 469.1 12.99 3.54 0.91 13.96 2.39 0.12 -8.42 -1.83 -3.82 0.86 -0.51 0.41 0.04 > 1011.572 > 262.7 > 2 5 10 $$$$