52108965 -OEChem-04252403123D 58 61 0 0 0 0 0 0 0999 V2000 4.5500 1.1475 -1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0239 -0.3996 0.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -0.4620 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 0.6746 0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 1.8084 0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -1.6916 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -1.5877 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 0.7558 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 -1.6770 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 0.7858 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -0.3696 0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 -0.4921 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 0.6017 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 0.4045 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 -0.5732 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0581 -1.1227 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -1.7289 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 2.1924 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 2.6664 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 0.4253 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 -1.1019 1.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 -0.6242 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 -2.9243 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1968 -0.3280 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 3.0095 2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 3.5187 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 -1.8320 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 -2.9832 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3942 1.9074 -2.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -2.5029 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 -1.5489 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 1.6981 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 0.7075 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 -1.8214 -1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 -2.5649 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.9355 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 1.6507 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 -1.7237 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 1.3054 2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 2.7742 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 3.3204 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5197 2.0715 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 1.0016 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 -1.6853 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 0.2586 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -3.8395 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2803 -0.3119 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 3.2182 3.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 3.9727 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 2.4830 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 4.1658 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 2.9060 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7261 4.1635 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0386 -1.8756 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6869 -3.9301 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9503 2.6735 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0485 1.2626 -2.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 2.4349 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 12 2 0 0 0 0 6 17 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 10 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 14 1 0 0 0 0 11 16 2 0 0 0 0 13 15 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 21 1 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 18 25 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 52108965 > 0.8 > 1 19 60 61 29 40 27 64 72 15 49 3 66 17 39 46 9 41 68 16 67 53 18 43 6 37 22 26 58 28 25 35 14 31 69 2 56 32 23 11 55 48 24 44 20 47 70 30 4 38 33 42 36 51 10 59 54 21 57 13 63 50 65 5 71 7 8 52 12 45 34 62 > 34 1 -0.36 10 0.37 11 0.1 12 0.72 13 0.41 14 0.08 16 -0.15 17 0.31 18 0.37 19 0.37 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.84 38 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 54 0.15 55 0.15 6 -0.62 7 0.37 8 0.37 9 0.37 > 7.2 > 7 1 1 acceptor 1 2 cation 4 3 4 6 12 cation 6 11 14 16 20 21 24 rings 6 15 17 22 23 27 28 rings 6 2 3 7 8 9 10 rings 6 4 6 12 13 15 17 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B1EA500000001 > 133.2375 > 35.554 > 10076449 9 18131344225383061517 10411042 1 18125715945493882455 10595046 47 18260546757977433990 10638233 991 18040722502190505884 10670039 82 18410862074815888356 10912923 1 18333452049636558098 11101153 10 18261956370075114933 11315181 36 18409445907912597379 11524674 6 16415480501684545247 12107183 9 17756975719207554442 12107698 1 18272085053967606667 12166972 35 18187925131269490388 12236239 1 18187361051697432966 12422481 6 17896318022239386420 12616971 3 17968100798510364004 12788726 201 18412257355388534571 13631057 29 18341888624000573115 13782708 43 17632292436152397574 14068700 675 18340763870891755037 14347332 77 18411133684131121293 14856354 85 18339363075598243951 15021287 119 17531248327483362908 15183329 4 18333455356998707686 15250474 111 18334007315846715762 15289351 153 18189620626737151380 15419008 42 17984981488651606742 15419008 47 17203606008045815872 1577012 14 18260833687905352556 16114785 44 15142071051673352005 16990350 14 16833495817050261929 16992828 155 17605548852091133941 16993438 75 17025420098489443428 17844677 252 18202002174576827088 19377110 9 18334299759779114299 20511986 3 18335125472058671528 20691028 202 17913218554998303481 21033648 29 16558453223958534010 21033650 10 18192456124482643758 21130935 74 18341324510506946258 21236236 1 18411697677735403419 21267235 1 18339642373517015583 21796203 349 17687494629597940019 2303208 19 16702312260406174750 23081809 10 18040716966082993458 23522609 53 18191331379680215868 23559900 14 18196922486938937985 23569943 247 17534046481750748034 24771293 8 18186517736098056172 249057 25 18187083975246911308 25147074 1 18334864934551831772 3004659 81 18334011714441463078 335352 9 18341043091532998207 34797466 226 17274828012571361960 350125 39 18412543228226392473 3633792 109 17385710414295254015 397830 11 16485550238987244690 4015057 19 17458351887377412768 497634 4 18334290976876695823 504579 68 17968103044820718454 5104073 3 18335137605409842056 5219985 9 18269554009326086311 5372103 7 16881581966950405053 6327066 14 18045492020592404749 6700243 42 18057632973329062556 7237137 82 18412827997295637973 9849439 229 17483411720491390353 > 566.03 18.3 3.43 1.47 21.66 1.38 0.12 -1.95 -0.59 -7.05 -0.32 0.91 1.26 -3.57 > 1217.09 > 310.8 > 2 5 10 $$$$