53118840 -OEChem-04162416553D 50 53 0 0 0 0 0 0 0999 V2000 -4.8531 -1.3910 -0.7826 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7184 -0.8201 1.9570 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 -2.7367 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 -1.1502 -2.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 1.0477 -1.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0803 -2.0223 -0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 -1.9609 1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 -0.4833 -0.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 2.3465 -0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 1.1311 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.3802 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 1.7098 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -1.0845 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5275 0.9731 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 1.8335 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 1.6824 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9901 -0.5654 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8425 2.3679 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0716 0.2568 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 1.2246 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 0.6835 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0493 0.1711 2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 0.1369 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 1.2603 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -0.8886 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1625 -0.8537 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8916 0.2086 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -2.6968 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 1.2957 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -0.8190 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 -0.5685 0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 1.6357 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 2.7744 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -2.1465 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.9985 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5207 1.1192 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 1.4092 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 2.9101 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 1.4594 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 2.8303 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 2.3551 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2942 3.3208 -0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4083 0.5411 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5485 1.3334 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3025 0.3314 3.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 0.0921 -1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9006 2.1098 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2551 0.2322 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3644 -3.6709 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8522 -2.8591 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 5 16 2 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 53118840 > 1.4 > 1 26 78 23 46 47 5 65 11 80 73 7 38 44 32 22 34 10 42 31 48 64 29 19 30 37 3 55 20 40 54 58 8 36 79 68 57 21 63 70 41 56 69 72 81 28 76 9 53 67 4 49 71 61 62 75 43 66 18 2 39 15 74 16 52 6 50 77 60 59 33 45 14 17 25 13 35 51 24 27 12 > 32 1 1.5 13 0.36 14 0.36 15 0.06 16 0.57 17 -0.02 18 0.44 19 -0.15 2 -0.08 20 -0.14 21 -0.15 22 -0.11 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.56 3 -0.65 4 -0.65 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.85 9 -0.73 > 8.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 17 19 21 22 rings 5 6 7 25 26 28 rings 6 20 23 24 25 26 27 rings 6 8 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 032A877800000001 > 49.0695 > 50.922 > 10 15 14979955886807594952 10075450 59 17771352963228467358 10280341 67 15840443471711433825 10454371 7 10881408629897399865 10533779 1 10374998854670230946 10838868 229 17982741774633636039 11387372 6 17677340541015057379 11443803 9 17203895142299901551 11476731 118 12103574047890110051 11761917 142 15409792267074806531 12422481 6 18272093820154250343 12655364 131 18201166460294714411 12821665 9 8430308035731415297 13533116 47 18409447025079257116 13553643 44 16950861253142688963 1361 4 18116717511101133066 13782708 43 17894908563895644101 13878862 14 11383842519998599976 14211702 104 18262517108262673338 14344974 204 17315654039153121843 14347424 109 18060135457968417536 14444916 359 16950288399727405411 14528608 73 8070035471309839604 14767858 380 10737282467958179457 15183329 4 18341897432624757757 15326921 28 17630055858705376809 15352257 5 16443347585266639097 15510800 12 18040153990460216794 15684393 108 17676215658661756334 1577012 14 18271810176187562317 16993089 31 17313387864020293643 16994733 274 13542468627260496347 17134984 74 16587743119433903186 18927931 339 14996277072835423003 1979834 28 17489591139337463502 20058555 10 10231759989222493419 20398071 356 18334013882671720042 20511986 3 13973968684115956245 20554085 129 15482673451183224007 21130935 74 18272368728041809167 21150785 3 11530483346022407665 21585482 310 18113341894898796578 21781051 124 16732995231489926723 21792934 111 18271810073651769773 2303208 19 16950558930552600717 23081809 10 18201157779796018173 23522609 53 18125466304255827821 23569943 247 18334570209970869899 2748736 6 10592049041912404362 312425 54 17989486354935567426 3383291 50 18187080663247527594 3472631 163 8718823215549104624 34797466 226 15430324680250775476 3504750 166 18060414712377970797 3663271 9 17703505601085947816 3680242 22 18341897419803100814 397638 5 17846215506724402753 437795 160 16343696669689576311 444769 64 18410292493844171557 445580 167 7853571297266225345 5104073 3 17987240108941954945 513202 73 18260547814566159109 6299153 45 18201728336225872977 6712543 237 17275100621992003375 70634741 139 10879698889696308557 999808 66 17967535670713124803 > 544.62 24.71 2.54 1.72 1.25 0.49 0.6 11.2 10.15 -3.37 -0.36 1.61 0.25 -0.9 > 1138.982 > 310.4 > 2 5 10 $$$$