42065143 -OEChem-04232406073D 49 51 0 1 0 0 0 0 0999 V2000 2.8016 1.2130 -0.0138 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 2.0258 1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 1.7871 -1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 1.5429 1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -0.1050 0.1609 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.7848 1.4107 -0.8556 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 0.3657 0.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 0.1999 0.6667 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3254 -1.1000 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -2.1915 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -1.1410 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -2.4301 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 0.9609 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3392 0.3487 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 1.3366 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 0.2576 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 -0.2439 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 1.7480 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -0.4260 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -0.9273 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7711 -1.0184 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 0.5361 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 -0.3298 -1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -1.4420 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -0.7267 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5159 -1.6515 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 0.8224 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3575 -0.9358 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2124 -1.4733 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 -1.9126 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 -3.1208 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -1.3798 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -0.7756 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -2.8499 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -3.1721 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 0.3807 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 1.9002 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 1.2164 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 0.7074 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 -0.1843 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5454 2.2459 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 2.4680 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9028 -0.4977 -2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -1.3895 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7176 -1.5509 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0323 -0.1572 -2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4089 -2.1445 -1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4027 -0.8446 2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1170 -2.5116 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 22 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 42065143 > 1.2 > 1 32 8 105 106 103 81 49 98 41 93 104 24 79 102 99 22 112 3 86 23 107 127 73 38 77 57 29 70 110 5 117 18 123 75 6 129 14 108 56 55 53 40 58 128 85 16 26 97 116 10 61 59 28 100 120 71 114 9 124 78 19 51 64 111 65 125 2 35 25 82 36 87 91 52 11 4 113 72 96 89 76 119 15 68 13 21 37 90 46 69 31 63 115 54 126 44 84 118 12 74 101 27 109 94 39 80 42 20 121 95 67 7 34 43 45 48 33 50 17 30 92 122 60 66 83 88 47 62 > 33 1 1.45 11 0.36 13 0.06 14 -0.01 15 0.57 16 -0.15 17 -0.15 18 0.44 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.17 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.65 38 0.37 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.85 6 -0.73 7 -0.62 8 0.36 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 14 16 17 19 20 21 rings 6 5 8 9 10 11 12 rings 6 7 22 23 24 25 26 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0281DCF700000001 > 47.3956 > 40.615 > 10066227 112 10375864182287625235 10940486 97 11455303156115358097 11089746 13 12757155687946590143 11488393 25 17915469293770430759 11646440 116 17775567529146862816 11963148 33 18335413560858906290 11991303 11 17604152630979152027 12166972 35 18334016111686614804 12616971 3 17275098466224726005 13590594 115 15267342916240215803 13782708 43 18410008836180049034 13862211 1 18409164411276427264 14251764 18 18260829302764712334 14849402 71 17488735821885687048 14856354 85 16271924948226503245 15142383 8 13686304547397896810 15183329 4 18408601474392888118 15238133 3 10303807713646653600 15849732 13 15140966162103351402 17349148 13 18186806880952531233 17980427 23 16226336902304497789 18681886 176 18408879659450965352 20028762 73 18130786780423082614 20567600 75 15140957318675771250 21054139 6 18411134740709283567 21150785 3 17530688723240601028 21521721 280 15625933270915768510 21709351 56 18113893845462091917 21781051 124 18335712688092668155 23522609 53 18120405165806457781 23559900 14 15719400563485211149 23569917 315 18338803312906629986 23569943 247 17556314864973067998 23622692 88 12468644927750514202 350125 39 18409732876226293522 4169191 19 7925615722592377134 4325135 7 18408322177365120463 4340502 62 15267347322976692668 465052 167 18186522086203094316 484989 97 18338524165120899938 4938544 92 17489316231545382281 59755656 215 18412829070974457278 59755656 520 17603300492546037443 6009941 240 12895354404433425063 6328613 192 9583509936671838419 77296 10 15502956232200852443 9996256 80 18410572885714079327 > 506.37 18.45 2.11 1.34 5.04 0.22 0.04 5.14 -0.9 0.85 -0.09 -0.05 -0.04 -0.1 > 1051.771 > 287.6 > 2 5 10 $$$$