69736148 -OEChem-04252408333D 50 53 0 1 0 0 0 0 0999 V2000 -3.3757 -1.6425 1.3859 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -2.6203 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 3.4732 -0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 1.3220 -1.6008 N 0 0 2 0 0 0 0 0 0 0 0 0 3.1823 -0.3015 0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 1.3538 0.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 1.2251 0.5576 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5861 -0.1172 0.0304 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8290 2.1519 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6392 1.1859 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -0.0007 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9191 1.2193 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -1.5574 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -1.5785 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.4963 1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -2.6804 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -0.5157 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 -2.7000 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6165 -1.6176 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 -0.8990 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 0.4781 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 -1.7392 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 1.0151 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 -1.2023 -2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 0.1748 -2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0278 2.7460 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 3.3233 2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 1.5363 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.9557 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 3.1531 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 2.2537 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0488 0.2929 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 2.0730 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5255 -0.8187 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -0.0031 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 2.1022 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 0.3392 -1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 0.5279 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0719 0.3660 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -3.5312 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 0.3323 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -3.5674 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1396 -2.8157 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 2.0648 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 -1.8563 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 0.9099 1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 0.5913 -3.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 3.0377 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 2.9496 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 4.4144 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 69736148 > 0.8 > 1 18 29 90 63 47 28 62 93 31 81 69 55 53 35 98 22 41 57 40 97 10 78 65 72 43 13 66 32 30 42 11 95 21 38 45 85 88 74 49 89 34 27 46 60 76 17 33 59 75 15 87 91 39 61 77 26 58 68 51 52 50 19 94 64 4 84 25 24 5 48 82 16 37 36 56 71 12 2 44 67 70 6 79 8 54 7 73 92 86 20 80 3 96 83 9 23 14 > 35 1 -0.2 11 0.27 12 0.27 13 0.54 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 0.1 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.57 38 0.37 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 5 -0.73 6 -0.55 8 0.3 9 0.27 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 14 15 16 17 18 19 rings 6 20 21 22 23 24 25 rings 7 4 7 8 9 10 11 12 rings > 27 > 1 > 1 > 0 > 0 > 0 > 1 > 6 > 042816D400000001 > 84.8258 > 40.596 > 10319926 262 12829489199252338411 105312 117 18335985358486746182 10670039 82 18411698802995918064 10928967 22 11384114128770767540 11036077 4 10881399816777001653 11374522 363 17183349417866585084 11513181 2 18201163131098337958 11796584 16 12966589537914593818 12422481 6 16515678962148266574 13690498 29 17561074843892327463 13782708 43 13758081779683870654 14187579 7 18202562882336209105 14347329 18 18409446994813695424 14395042 70 14613524705442687673 15119646 57 17917160394757514577 15163728 17 18339372867838491095 15183329 4 18186517722605959898 15289351 153 18411974798754954280 15348495 7 12396301478190857534 15513586 35 16736955809854586909 15799311 1 9871465465376724320 16993427 108 12253628880043057745 16994733 274 16154529976334254253 21033648 144 17967812717447067623 21599406 157 16774087275761361924 21774942 28 18201441342659616856 22122407 14 16081374123970877148 22393880 68 17704065196574868138 23516275 100 17841972666798628872 2748736 6 18260261971633815732 2838139 119 18260541247365373854 3089732 80 12247683798467776916 3117164 225 11674876697412732382 312425 83 17845380933784278175 3610482 184 18201445727330654449 393628 179 18126275588132848360 4058900 60 18040720268844974562 437795 83 18342181119874252540 445580 182 12396294872220004052 469060 322 16226063197435360667 474113 269 10015568529540950021 5104073 3 17749394736905419426 513202 73 12247681582692121179 563151 74 15357964638763020665 6058803 2 18124861366918106459 633830 44 18190745237045756243 6608658 132 18342167869467192629 7288768 16 17895206441916935297 7970288 3 12750370653811558213 8863177 126 11671779399269937190 9981440 41 15285626665592594683 > 532.82 17.07 3.54 1.99 21.45 1.73 -0.77 10.56 -7.65 -3.37 1.42 -2.67 0.4 -2.13 > 1139.559 > 297.5 > 2 5 10 $$$$