68874862 -OEChem-04262406543D 51 53 0 0 0 0 0 0 0999 V2000 1.4361 1.6702 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9877 0.1560 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 0.3958 -1.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 -2.0889 -0.6362 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8981 1.6345 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8158 0.7666 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4973 -0.2165 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2421 -0.6886 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 1.6943 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -1.1445 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 1.2386 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 1.2141 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4914 -0.6634 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 0.6927 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 -0.2712 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 0.1551 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -1.6053 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 -0.7846 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4411 -2.4663 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -0.4156 -0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 0.5476 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0042 -1.0226 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 0.9038 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3324 -0.6664 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9469 0.2968 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3315 0.6683 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3245 0.8228 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -0.2788 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 -1.3611 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 -0.8001 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 1.7246 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 2.7185 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8083 -1.1756 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -2.1686 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 1.8972 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 1.3495 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 1.1385 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5326 2.2591 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0462 -0.6230 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3784 -0.0213 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8217 -1.6915 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -0.4039 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 1.1921 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -2.0044 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 -3.5182 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3676 1.0282 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 -1.7730 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 1.6571 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8672 -1.1530 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4375 2.1039 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8613 1.9161 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 26 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 3 42 1 0 0 0 0 4 18 2 0 0 0 0 4 19 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 M END > 68874862 > 0.8 > 5 44 57 73 4 67 91 78 119 13 45 69 84 75 129 62 33 79 95 85 99 123 116 106 56 60 12 90 23 6 126 124 8 97 61 17 24 68 86 52 111 21 10 58 63 102 34 53 66 96 51 114 59 11 80 127 81 93 103 70 101 108 82 37 9 28 117 15 26 55 1 19 47 104 16 107 112 46 83 88 120 100 72 7 122 54 27 87 3 65 89 2 29 94 49 20 71 18 22 64 25 14 41 48 113 118 40 50 109 31 92 38 77 121 76 98 42 39 74 105 128 115 110 36 32 43 30 125 35 > 28 1 -0.57 12 0.3 14 0.54 15 0.09 16 -0.15 17 -0.15 18 0.31 19 0.16 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 0.54 3 -0.73 4 -0.62 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.8 50 0.37 51 0.37 > 7.2 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 6 20 21 22 23 24 25 rings 6 4 15 16 17 18 19 rings 6 6 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041AF26E00000005 > 66.3871 > 40.597 > 10 15 18334017219803280220 10076449 9 11599999973695467965 10087517 78 16486982769066431161 10299344 5 14923944539895917192 10429389 143 14907892795717891738 10883706 142 17275106132856926255 11315181 36 11815898964434107183 11524674 6 16443066118547813715 11963148 33 10809340083034283536 12236239 1 18187643643945506084 12373685 5 16056873611885327630 12838862 33 18130497566384672537 13533116 47 17131560445129564526 13673619 4 13840261503030675454 13685833 64 16732699459453219116 14123256 10 8935000374012841254 14251764 18 18409729594670884534 14344974 204 16517115006001961523 14347424 109 18411697700001550352 14444916 359 15357697478917485385 14767858 380 9439404627447479146 15142383 8 18334011696929115676 15183329 4 18131639988771999604 15301273 46 14634864258483445583 15348495 7 18115028640224702448 15352257 5 15213014947453090616 15461852 350 17203324563244755975 1577012 14 18262522610279018116 16991971 28 11458434539492614883 16994733 274 15841279164060669315 1818759 1 11963399548844105993 19315958 150 18343864416831899958 2026 5 13696687211143045000 20281389 69 18408605872238965181 20554085 129 17203885254383528214 21095086 128 14779265306607866240 21150785 3 11455890260758714064 21267235 1 11530478939269800740 21403212 168 18411697668876657879 21424621 283 16415215446293602571 21591340 7 18342451556842437303 21792934 111 18341608188405759712 21859007 373 18189044318411553252 22224240 67 18411420622675802799 23035841 295 14562530695484927121 23559900 14 17845112795466817100 246663 6 14201116799771556872 2838139 119 18411132554892755069 3009799 131 16128658552350239057 3178227 256 18410301319501181753 4093350 32 17059782117806362798 4325135 7 10735875075752273952 4340502 62 17530685407262487706 445580 126 18272370854076598163 5104073 3 18196653110953704514 5385378 56 18342462495533725151 5470011 282 11167946857184381536 636775 8 8718823215106317713 6371009 1 17988650700487462113 7226269 152 17917993888552324480 > 508.39 25.51 1.79 1.23 4.95 0.45 -0.22 -6.5 -12.5 0.46 0.34 0.32 0.14 -0.35 > 1083.934 > 279.1 > 2 5 10 $$$$