69938743 -OEChem-04262423393D 48 51 0 0 0 0 0 0 0999 V2000 4.8646 0.4808 -0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7196 -2.4395 -0.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 1.8564 0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 3.7474 0.6402 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 0.2159 0.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 3.1916 0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7326 -1.6829 0.9065 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 1.4984 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8001 3.2105 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 2.6802 0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2799 1.1396 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 1.8094 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 1.0718 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 3.8604 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 2.8905 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 0.0423 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4438 1.4061 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3026 -0.6531 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 -0.2322 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6165 0.7106 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0461 -0.3187 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.7039 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 -2.2270 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -2.5618 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -3.6080 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -3.9428 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8735 -2.4857 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5239 -4.4658 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9825 -3.4904 1.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1867 0.0712 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 4.9498 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.4833 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 2.0953 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 3.8314 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 2.9601 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 -0.2191 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 2.2036 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1942 0.9713 -2.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9631 -0.8103 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 -1.8662 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2714 -1.5766 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0353 -2.2046 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6077 -4.0156 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -4.6112 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 -5.5410 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0171 -2.9719 2.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1204 -4.1630 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8963 -4.0793 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 27 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 7 40 1 0 0 0 0 8 10 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 31 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 69938743 > 0.8 > 1 44 47 18 11 15 35 25 32 8 45 39 37 28 16 31 33 42 24 40 3 13 27 7 38 36 26 30 10 19 23 34 6 17 46 2 41 29 9 14 5 20 43 22 4 21 12 > 42 1 -0.57 10 0.05 11 -0.18 12 0.14 13 0.03 14 0.47 15 0.18 16 -0.15 17 -0.15 18 0.12 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 0.06 3 0.33 30 0.15 31 0.06 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.49 6 -0.62 7 -0.55 8 -0.09 9 0.1 > 6 > 10 1 1 acceptor 1 2 acceptor 1 5 donor 1 6 acceptor 1 7 donor 3 3 4 9 cation 5 3 4 8 9 10 rings 6 13 16 17 18 20 21 rings 6 22 23 24 25 26 28 rings 6 3 6 9 11 12 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 042B2E3700000001 > 95.0821 > 50.866 > 10169797 241 18202005422010160598 10622 236 17271688919474310199 10669705 251 17756156940081730243 11070050 100 17344328194071348480 11197282 1 18338800000800529334 11409948 41 17982996037811143567 117089 54 18339368478276770319 11796584 16 17968646121279913457 11963148 33 18337100276716009842 12107183 9 18200047131740108617 12623949 98 18045229494884270211 13383661 66 18116729597672069475 1361 87 18263078829924026607 13911852 28 18411982477343796795 13955234 65 18057036024494029960 13989917 61 18193842780613967875 14429380 30 18267864982907933070 14863182 85 18266178529597449692 14866123 147 18053665772600103985 15019793 15 18195526119867758055 15320467 1 18411699910950495310 15352361 1 18196929977219340910 15510800 12 18335973216608581267 15728490 83 18121508942420661323 16628084 112 17111560096227965221 17492 89 18411979139658608504 17859628 70 18267026235328285625 17909252 39 18411420613816687328 19301676 85 17835232351735441671 19304144 158 17822846593598214324 19315092 285 17202461420741561753 19319366 153 18269551814381631348 21033650 10 16733542693966027229 21315759 227 18262511477750309646 22393880 68 17968365763374351971 23424784 1240 18335985362944743699 23559900 14 18337940217077883469 23569914 152 17908104765799392343 25025965 108 17410742810277670310 2835820 90 17751092499245205419 314194 84 18272642476303626932 3421961 26 18342171163954950440 345986 75 17561086907859876441 404807 78 17825123746756379362 437795 163 18337114442003474886 437795 96 18046071728864994275 4394409 98 16527479732132209623 4435113 14 17751655466431074451 4616759 239 17195705786011449954 46194498 28 17823132509132953421 463206 1 17979077081097931832 50009960 94 18116408419923072866 5104073 3 18131634473886760425 5309563 4 18413110532723199167 613672 6 18266997514881568016 6376802 90 18043792209469458956 6431902 208 18268986484551902534 6700243 42 17313373535634276447 7970288 3 18411980243502315199 9831232 110 18189899902109610423 9980921 52 17914879054486556063 > 560.16 15.63 6.49 1.15 9.55 1.76 -0.11 20.28 0.38 -5.13 1.64 1.91 0.25 3.92 > 1233.453 > 300 > 2 5 10 $$$$