69761502 -OEChem-04182419593D 49 52 0 0 0 0 0 0 0999 V2000 -0.6521 -2.6024 -1.5464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.4269 -0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -1.1997 0.2291 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -1.4710 -1.3162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3195 2.8251 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 3.0014 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 4.1879 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 4.4137 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 5.1809 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2154 1.6766 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 -0.8031 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 -1.9762 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -0.8569 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8759 -3.2032 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9359 -1.9537 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -2.0840 0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 -3.2571 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -1.0149 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -0.0597 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -0.2291 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 -0.7079 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6087 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 0.7295 1.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 -0.5397 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 0.8806 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 0.2449 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 2.6675 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 2.2589 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 2.9312 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 4.2806 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 4.3658 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 4.8861 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 4.3898 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 5.5421 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 6.0540 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 1.6649 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5446 1.8368 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 0.4386 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 0.0280 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -4.1255 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9507 -2.1266 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 -4.2124 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3992 -0.7225 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.2574 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -2.2402 -1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 1.2315 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 -1.0270 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 1.4913 1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2750 0.3572 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 21 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 69761502 > 0.8 > 1 57 84 59 97 70 105 25 99 28 51 20 56 63 101 55 111 49 43 16 41 73 42 60 5 108 94 15 33 92 21 53 19 80 22 78 37 71 58 75 91 77 40 31 89 12 27 86 3 26 45 81 110 13 52 96 76 61 65 107 79 48 72 38 102 39 23 85 2 50 74 66 62 87 24 17 54 11 93 36 34 6 83 30 4 67 95 10 88 44 104 100 35 29 103 18 90 69 64 9 98 82 68 32 109 106 7 46 47 14 8 > 32 1 -0.57 10 0.37 11 0.1 12 0.09 13 -0.15 14 -0.15 15 0.54 16 -0.15 17 -0.15 18 0.12 2 -0.87 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.55 38 0.4 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 > 7 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 5 5 6 7 8 9 rings 6 11 12 13 14 16 17 rings 6 19 21 23 24 25 26 rings 6 4 18 19 20 21 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 042879DE00000001 > 87.6314 > 45.704 > 10006869 2 18192425265717972547 100830 39 18410009897981431168 10319926 262 18338785716567270586 10670039 82 18337405889503467436 10688039 33 18338518641982361232 10937287 8 17760081822592644101 11059845 2 17757805876899621936 11595378 159 18260817203409615570 11796584 16 9583528620665513452 12107183 9 17684074791572878402 12293681 4 18187654664425815514 12596602 18 17458338693543328018 12788726 201 18187657928447621890 13402501 40 18273210889523968473 13561361 72 18412256255623634128 138480 1 15815373222911996189 13965767 371 17247239899271460509 14363568 33 17907584974981109400 15419008 47 18201162143540689920 15439362 3 10228996891465636707 15684970 41 17831045741763618547 15961568 22 18193839473483361692 19611394 137 17466515924638620506 21033648 29 17846770836566954026 21033650 10 18044119920153557038 21133410 221 17769612595841734176 21304253 13 18339088189754629011 21859007 373 18200581507555196504 22440779 20 16891244572975568171 22956985 138 17105947617633503683 23557571 272 18410863156994665926 23845131 108 17761222016599086601 24771293 8 18271815588927705633 25019877 29 16844740866491704503 469060 322 18337126630217925355 508706 21 18341041930947926544 550186 7 18343027653358157108 5895379 119 18263097556487703444 7808743 9 18264770969760932912 9849439 229 17903911154730429205 9981440 41 17830453886985561833 > 514.26 12.01 5.86 1.11 15.23 9.02 0 -3.81 2.64 -9.77 -0.8 0.82 -0.34 2.16 > 1122.546 > 278.9 > 2 5 10 $$$$