46902457 -OEChem-04262423063D 47 51 0 1 0 0 0 0 0999 V2000 -5.8950 1.9229 -0.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 0.8023 0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 1.1189 -1.2120 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2113 -0.9440 1.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 -0.1168 -0.7154 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4779 -0.2646 0.7014 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4280 0.0505 -0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -1.0125 0.1141 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6501 -1.1991 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 1.1769 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.8462 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8793 0.8783 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -1.8744 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 0.3343 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -1.7218 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 0.4868 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -0.5413 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9869 -0.3839 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -1.1853 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 -0.4473 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 0.7666 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 -0.6704 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 1.7875 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4927 0.3383 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0544 1.5443 0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 -0.9911 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -0.6494 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 -0.0190 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 1.0592 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 -2.0043 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9708 -1.1114 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 -2.2390 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2865 1.3344 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5752 1.5629 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 -0.0188 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7634 0.2511 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 0.3950 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3138 1.8270 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -2.8000 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 1.1472 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -2.5406 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 1.4206 0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 -2.1800 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 -1.6026 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3488 2.7202 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5554 0.1784 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7828 2.3085 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 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 13 2 0 0 0 0 11 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 43 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 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 46902457 > 0.6 > 1 14 8 10 6 13 2 11 5 15 7 9 16 4 3 12 > 32 1 -0.18 10 0.28 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.05 18 0.09 19 -0.15 2 -0.28 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.64 35 0.36 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.27 8 0.41 9 0.27 > 3.4 > 8 1 2 acceptor 1 4 cation 1 4 donor 5 1 3 5 6 10 rings 5 2 18 19 20 21 rings 6 11 13 14 15 16 17 rings 6 20 21 22 23 24 25 rings 6 4 5 6 7 8 9 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBACB900000001 > 55.0573 > 40.887 > 10 15 18041000660803448369 10066227 112 18410574006969542760 10554248 39 17846785096585922236 10763959 59 18411417345563352600 10835480 77 18272083963790082528 11089746 13 16845293851983185642 11315181 36 18411700998356994429 12091667 2 18335140916640040667 12236239 1 17060622196023524310 125118 31 18186522125011424372 12616971 3 14562536192800778119 12838862 33 18130493207504271432 13167372 99 18201443549861155536 13288520 33 12175620681661230883 13533116 47 17203335468958394118 13631057 29 17774713294986914711 13668630 136 10735880581858246764 13690498 29 17059196211738015399 13782708 43 11239998932141601164 14251764 18 13551195498284231934 14729087 3 18333446547498751668 14856354 85 16009037210961716803 14933364 13 18408326596685955800 15021287 119 15068628218396550871 15142383 8 18113614582799245860 15183329 4 17775282755170947204 15348495 7 17749958889639210280 15461852 350 18335700585512917431 1577012 14 16845580794110612803 16079462 125 18334571347703938912 17093844 174 17822009830936255409 17780758 139 13045945694912395885 18335252 114 18272081695915409948 18681886 176 15195273236079880603 18927931 339 12895351097730515329 19377110 9 14923937942847405312 19489759 90 17530968003483930571 20281389 69 18408042922306175040 21033648 29 18336818788384541872 21130935 74 16877659080785593434 21150785 3 17203604904571548781 21236236 1 18059300868012415497 220451 1 14779265328436065650 22288116 15 16558463188551322245 23081809 10 16415485926043219922 23402539 116 14548740590927545963 23559900 14 17489299849885727594 23569943 247 11670137785987964436 23576562 1 18199740521987066701 2838139 119 17988926673394333673 29717793 49 17060346215122193420 300161 21 17894908516640694795 3004659 81 11312056539602598510 328310 630 18130517404337570089 335352 9 18202285806439315206 34797466 226 13767930110077610098 3663271 9 14129064720139490156 397830 11 17532667934117231864 4073 2 18261397814643429234 4169191 19 18271812384149314976 4340502 62 17385723600055778066 504843 32 18131069389356101551 5104073 3 17894915083930592643 54039377 194 16056306346138386277 59755656 215 18341055129793702318 6328613 192 18273215326494308064 636775 8 14476953545474991365 7226269 152 17749108872762184129 999808 66 9871745815145940461 > 492.79 21.52 1.68 1.18 8.55 0.12 -0.02 9.31 -2.63 0.19 0.03 -2.43 0.05 1.56 > 1093.308 > 263.3 > 2 5 10 $$$$