70124960 -OEChem-04192421363D 51 54 0 0 0 0 0 0 0999 V2000 9.0758 1.9332 -0.6034 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.7222 -0.0049 -0.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 -0.2479 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 0.8874 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1886 -1.2932 -0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5026 0.0766 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1667 1.0024 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9935 -0.1329 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6465 0.8234 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5139 0.8576 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 0.1502 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4683 -0.3863 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.7887 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -0.6637 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -1.5356 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 0.3238 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -0.4321 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 -1.4197 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 0.4396 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -0.3127 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3476 0.6667 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -0.7017 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4483 1.5203 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -1.2692 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6722 0.9386 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7779 -0.4312 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 -0.7022 -2.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3490 1.0451 -2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0027 2.0175 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6148 0.9216 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5577 -0.0228 -2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1620 -1.1569 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7910 -0.1329 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9653 1.6127 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5047 1.8692 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5534 0.6243 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 -0.4341 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 1.1953 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 0.1527 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 -1.4436 0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 0.7386 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4712 -1.8508 1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -0.2797 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 -2.3089 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4853 1.0091 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -2.1077 -0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 1.2117 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 1.7866 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 2.5823 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 -2.3324 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7369 -0.8693 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 M END > 70124960 > 0.8 > 1 58 40 35 33 78 47 60 39 75 89 69 27 55 54 92 45 51 96 93 68 14 42 67 52 84 15 23 86 62 73 41 50 56 6 3 82 34 91 8 79 63 22 16 97 12 59 32 53 13 61 24 17 70 87 21 66 20 28 74 65 10 90 37 31 11 5 80 64 71 36 48 2 95 77 9 46 7 81 18 4 26 25 76 85 30 44 72 19 29 88 57 43 49 38 94 83 > 32 1 -0.18 11 0.27 12 0.27 13 0.41 14 -0.14 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.81 20 0.13 21 -0.15 22 0.23 23 -0.15 24 -0.15 25 0.18 26 -0.15 3 -0.9 4 0.03 41 0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.27 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.27 7 0.27 > 7.2 > 9 1 2 cation 1 3 cation 1 3 donor 1 4 donor 3 4 5 20 cation 5 4 5 20 21 22 rings 6 14 15 16 17 18 19 rings 6 2 6 7 8 9 10 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042E05A000000001 > 38.035 > 45.78 > 10 15 15285356215680771281 10299344 5 17775283851147152525 10625338 86 17167857556949714629 106641 1 11602544234068058526 10883706 142 16732982033155626434 11135609 127 18339923844309561372 11315181 36 18409449186159437459 11408170 108 11095896977219304525 11408170 132 17561081405996363865 11409948 35 16950838091523576362 11607047 141 16950550071127144992 11638347 137 9511465524241684020 12539745 222 10519716587633276547 12838862 33 15936679437659636871 13540713 4 12325611607598245882 13540713 5 17486788376006974122 13668630 136 15052014572067707741 13673619 4 12319736960205587051 13885169 127 11527956638706785395 14150022 121 13551461537544848391 14251764 46 13542463163866858270 14344974 52 18113899403629307095 15183329 4 17846497015865256755 15247644 1 13110966422342518332 15419008 145 12757138074739806455 155225 1 17676485039216153213 15690457 1 10592040250473071521 15706992 2 16732711557943679508 1577012 14 17313095372146390331 1754911 235 18412259533089395109 1818759 1 14476963406540171173 18335252 114 18410291423996836356 19841028 212 15195018097815938228 20157964 124 18335702719948139154 20505436 4 17240756298779003011 21150785 3 17846779606852787267 21267235 1 13470689252171164971 22224240 67 11891336448024705513 232437 2 9511462225284781508 23576562 1 18058160820767889293 246663 6 12823296805815517327 3004659 81 16845564319496929691 306946 40 18187358874940596956 3178227 256 11314310550997309126 335352 9 17704072906041229051 3633792 109 18413112766828412010 3711267 37 17530690887910114717 395649 100 18040997406432451035 4093350 32 16081360830978674048 4325135 7 17704073979893829421 437795 83 18335694985224171373 54039377 194 16128653090175192623 5758199 1 15140679176962714089 59682541 35 14273459184537968821 6081469 158 18040718035582643526 6126387 218 9223237343604269979 636775 72 16298657284808150837 636775 8 16200431412549468687 67123 10 18410012144249255447 9953998 17 12540699224208263129 > 517.01 34.28 1.42 1.23 34.76 0.13 -0.03 14.9 12.93 -2.47 0.08 1.74 0.02 -0.14 > 1101.814 > 289.3 > 2 5 10 $$$$