69737850 -OEChem-05052414023D 42 46 0 0 0 0 0 0 0999 V2000 2.6091 1.7118 0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 -2.3505 0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 0.4875 -1.6666 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 -1.2293 -0.3412 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 0.1612 -0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 2.3148 0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 -1.3916 -0.8986 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 0.4435 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 -1.0275 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 1.0100 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 0.7478 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8329 -0.4456 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 -0.3482 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -0.3862 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -0.1613 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3986 -0.0993 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 1.7195 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1786 1.0545 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -0.1230 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 1.3795 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 0.7447 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 1.9645 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6190 -1.0573 1.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7456 -0.3817 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7172 -2.4197 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9637 -1.3284 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5275 -0.9898 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.9722 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 -0.4165 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 2.8055 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0765 1.6147 -0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 2.6851 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.2184 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7754 -3.1349 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 2.7248 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 -1.3264 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2111 -0.1265 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2422 -3.3622 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5680 -1.8012 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -1.1975 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -1.8313 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -1.9990 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 1 32 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 2 34 1 0 0 0 0 3 16 1 0 0 0 0 3 21 2 0 0 0 0 4 13 1 0 0 0 0 4 25 2 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 6 20 2 0 0 0 0 6 22 1 0 0 0 0 7 19 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 23 2 0 0 0 0 13 18 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 24 2 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 21 33 1 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 69737850 > 0.6 > 1 71 37 67 70 55 16 48 8 22 30 54 52 68 32 59 28 66 39 31 69 51 33 25 43 57 65 45 5 64 49 44 74 73 19 17 61 3 47 23 58 34 36 56 35 12 72 2 14 63 62 6 41 50 24 13 75 60 18 46 53 38 4 42 29 77 7 26 10 20 40 15 21 9 76 27 11 > 39 1 -0.6 10 0.1 13 0.23 14 -0.15 15 -0.15 16 0.31 17 -0.15 18 -0.15 19 0.41 2 0.03 20 0.72 21 0.16 22 0.16 23 -0.15 24 -0.15 25 0.04 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.4 33 0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.4 42 0.4 5 -0.62 6 -0.62 7 -0.9 9 -0.15 > 3 > 11 1 1 donor 1 2 donor 1 3 acceptor 1 7 donor 3 2 4 25 cation 4 1 5 6 20 cation 5 2 4 9 13 25 rings 6 12 16 23 24 26 27 rings 6 3 8 12 15 16 21 rings 6 5 6 11 19 20 22 rings 6 9 10 13 14 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 04281D7A00000001 > 96.3135 > 55.961 > 10280341 67 11603981322617892486 10299344 5 18060422425643511054 11524674 6 18202566215858708047 117089 54 18053107216646776214 12166972 35 18260269655008834548 12236239 1 16916787439991293481 12760667 363 18343301453159984145 13073987 5 18343581820336254704 13533116 47 18272368690035794288 13668630 136 18260550021609208131 13673619 4 18407759235411296580 13685833 64 18411700989112834808 13782708 43 18187639211011937207 13862211 1 18202280307683761837 13885169 127 18335420137170552933 14028597 1 16773805753091929626 14251764 18 17561365105950197184 14556957 393 13334731315482950687 14849402 71 16701449216513617432 15183329 4 17846499252989115686 15198563 99 17385996235858023101 15348495 7 12895057557515424286 15352257 5 18334860540805972251 15419008 47 17894906339150798877 15419008 91 17677032651150784301 15483637 11 18121780801409110274 15510794 2 18114177553335992627 15716309 27 18343865528653189287 17134984 74 17894348865871179186 17492 89 18053666881028603270 18335252 98 18260270784896014464 18681886 176 16009029549029944325 19301679 30 17702959032027023492 2026 5 18261107435366518970 20567600 75 18113897160944235191 21130935 74 18199749301327402779 21150785 3 16153429454165536966 21267235 1 18343305838906863374 21315759 40 17917429878221911965 21344244 181 18260271845753489754 21365058 113 17822295703380015261 21623969 137 18413393132997152783 21682296 61 18411984637417019071 21792934 111 18130496466292946016 22061861 79 18261108569426781932 2297311 6 17530681014017229189 2303208 19 18113901571691077289 23516275 100 15286215033041013436 23522609 53 17915487040549073577 23559900 14 17531525494687055109 23569943 247 18131064883882497335 24771750 20 17464549967842122836 3004659 81 18260544507694048312 312425 54 14620791591974345212 33532 11 18412262856856225971 3383291 50 18412540998991621578 34797466 226 17313106392647349660 4325135 7 12396293764508773386 437795 51 18259984885781658154 439807 62 18334577915036053722 44880568 143 17240199915334523164 46194498 28 17748824142522264236 465052 167 18343304769133056628 5104073 3 18130786712299575240 54039377 194 18271812264544111558 58083652 198 17703500069696143817 59755656 215 17749104491742594387 636775 8 18337402560972774094 9962374 69 18272075137663658270 999808 66 18261117391864802907 > 520.78 22.52 2.05 1.09 1.12 0.18 0.07 12.25 0.01 3.22 -0.28 -1.92 0.04 1.32 > 1186.202 > 264.1 > 2 5 10 $$$$