332427 -OEChem-04262419003D 50 52 0 1 0 0 0 0 0999 V2000 0.5534 1.4307 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -3.1017 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0977 -0.6220 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7037 1.7911 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 1.3023 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1233 -0.2703 -0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -0.8034 -0.5134 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7598 -0.3596 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3355 0.2245 0.4317 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5958 1.1537 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.8487 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -2.2476 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 0.5092 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -0.6916 0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -0.1933 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1355 1.4759 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 0.4879 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7741 -1.7275 -0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 0.0700 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4783 1.7394 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 1.0362 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0778 0.6339 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1387 -1.5816 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7905 -0.4009 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5496 -1.8381 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 2.8316 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -0.6593 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 -0.6694 -1.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 -0.0879 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 1.5331 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 1.7192 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.3320 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -1.9117 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 -2.4839 0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 -2.4733 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 -0.9469 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 2.0292 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -2.9147 -1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 1.2905 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2761 -2.6505 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 2.4930 -1.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6816 -2.3953 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8309 1.9974 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4474 -1.0838 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -2.5529 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3206 -2.2679 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 -1.6481 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 2.5001 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 3.1503 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2766 3.6833 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 43 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 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 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 332427 > 0.8 > 5 79 3 47 17 66 25 44 84 98 38 119 37 32 109 61 103 112 13 111 39 2 118 23 30 88 83 10 63 40 71 65 28 48 114 9 60 85 122 56 76 58 95 41 6 27 91 11 21 72 1 52 99 107 59 8 35 53 89 24 96 68 64 73 102 14 92 55 29 86 19 31 93 34 116 104 90 115 22 36 15 117 110 18 121 113 7 81 42 12 77 80 33 45 87 69 108 43 105 4 94 49 70 74 78 120 101 26 67 54 82 46 57 62 106 20 97 50 75 100 51 16 > 33 1 -0.56 10 0.28 11 0.14 12 0.28 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.08 25 0.28 26 0.28 3 -0.36 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.53 6 -0.53 9 0.42 > 7 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 8 9 10 rings 6 13 15 16 19 20 21 rings 6 14 17 18 22 23 24 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 8 > 0005128B00000005 > 96.2508 > 50.748 > 10906281 52 18188507820908044833 11089746 13 17489296478204751905 11315181 36 18334577984167006553 11719270 70 18272931600791554822 12107183 9 17902504883668529393 12236239 1 18335420179618721896 12422481 6 18187645769258200148 13167372 99 18334858299001712104 13533116 47 18261107474953894178 13631057 29 18059292188790864663 13785724 45 17976537213924107914 14251764 18 18335421287783535689 14341114 176 17458346342737715660 14466204 15 18342740710798920449 14790565 3 18338520858022364828 15183329 4 18410014350944658217 1577012 14 18409169921956987784 1601671 61 18411983563416894573 17980427 23 18040722480472979181 18681886 176 18271522121336629113 19489759 90 18131351929953055899 20281389 69 18409729573344104809 20511986 3 18411125935825600497 21130935 74 18409726266509522066 21236236 1 18408884032096983245 21267235 1 18260546689843500322 21421861 104 17896313606443398091 21709351 56 18202278143584974493 23081809 10 18334576871237590460 23402539 116 18413105078330692813 23522609 53 18115612394726243756 23536379 177 18335138704420471688 23559900 14 17772470097628582855 23569917 315 18341617026943137791 23569943 247 16516508998573629490 2838139 119 18343295968761215941 3004659 81 18408889538592793966 34797466 226 16988290883725337321 350125 39 18408885118739468276 3545911 37 18202003240171626395 397830 11 15840129207947205138 4073 2 17894636993113979866 4340502 62 14405187279084224220 5104073 3 18261113027481672424 59755656 215 18202290177951410854 6327066 14 18191018999174008261 6328613 192 18260552267940829692 > 499.85 18.44 2.44 0.95 0.03 0.24 0 -3.73 -1.32 -0.87 0.51 0.5 0.02 -1.65 > 1068.755 > 279.4 > 2 5 10 $$$$