1107222 -OEChem-05231318433D 60 62 0 0 0 0 0 0 0999 V2000 0.6696 0.9997 -0.0880 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 1.6761 -0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8538 2.1834 -0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -3.2575 0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9214 0.2092 0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -3.8202 -0.6636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 0.9764 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0808 1.6864 0.7312 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 0.3731 0.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -0.6058 -0.6033 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 0.8268 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 0.8264 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 1.8355 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9135 1.8340 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 -1.0398 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -1.8180 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 0.0136 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 0.3406 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -0.9746 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.2009 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 -1.5587 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0107 -0.5574 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 2.6508 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 0.4880 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 0.8680 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 -2.9551 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1147 2.7706 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -4.6289 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 4.2153 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -4.7589 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0931 -0.1917 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 1.0018 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 1.0065 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2794 -0.1946 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3988 2.8551 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 1.6578 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 1.6551 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5954 2.8539 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 -2.0969 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2609 -2.7392 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -0.0315 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8156 -0.9983 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4459 -1.4866 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1479 -0.8408 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2689 1.6838 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 1.9784 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2081 2.5068 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0270 2.5059 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7369 3.6869 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -1.5394 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 2.2211 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7858 2.7215 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 -5.2445 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -4.9570 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 4.2817 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 4.7738 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 4.6958 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 -5.7961 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1948 -4.1306 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 -4.4171 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 24 2 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 25 2 0 0 0 0 6 26 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 25 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 50 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 24 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 1107222 > 1 > 1 39 11 27 32 43 19 30 9 16 10 24 21 37 8 28 34 41 20 14 4 22 18 40 38 17 33 31 42 3 35 29 23 25 2 5 15 36 7 13 26 6 12 > 29 1 -0.08 10 -0.49 11 0.27 12 0.27 13 0.27 14 0.27 15 -0.18 16 0.18 17 0.33 18 -0.14 19 0.3 2 -0.57 20 0.48 21 -0.09 22 0.1 23 0.27 24 0.57 25 0.78 26 0.81 27 0.28 28 0.28 3 -0.43 4 -0.43 5 -0.57 50 0.37 6 -0.57 7 -0.81 8 -0.81 9 -0.66 > 12 > 9 1 10 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 5 1 15 18 21 22 rings 6 7 8 11 12 13 14 rings 6 9 15 16 18 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0010E51600000001 > 59.4103 > 45.733 > 10 15 17821447954176544865 10050765 1 18336261345286556058 10670039 82 14620516680124342329 10906281 52 18342176673944239286 12236239 1 17632004248948158087 12539765 74 18131357401377739164 13165054 301 17911260612424826008 13540713 5 18190438632769310562 13726171 33 18264770033900960168 14251764 75 18409167736061013032 14347332 77 9295020071754706746 14790565 3 18411136892672690436 15064981 194 18120952839315126596 15183329 4 14692573199634591780 15338160 23 18190744334859608382 15475509 35 16082202984203597786 1577012 14 17774996852885086989 15927050 60 18412257333370807583 16126227 98 18411138081972352049 18393751 57 18260548905418715171 20511986 3 17630868423577966849 20691028 202 18340766039471327728 21521721 280 18408604742736146561 21781055 127 17988642953178129026 22224240 67 18335137579550314707 23559900 14 18343013395011583226 23569914 152 7951647536916552857 3178227 256 18263922129815677594 397830 11 17313394469020605153 4073 2 18410578358504558987 4403749 210 18334575789512597531 5758199 1 18343299254226464289 > 571.96 20.45 5.34 1.07 6.19 6.06 0.09 -29.06 2.66 -1.14 -0.27 1.24 -0.43 -2.16 > 1170.51 > 332.5 > 2 5 10 $$$$