56588728 -OEChem-04192403443D 49 51 0 1 0 0 0 0 0999 V2000 -5.1024 -2.9837 1.5015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 1.0853 -3.6077 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 3.3106 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 1.3115 2.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0157 -4.3075 0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 1.7306 -0.9213 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 1.1029 -2.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 1.0609 -0.9841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1334 1.7655 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 2.0689 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -0.3610 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4541 1.9018 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 1.3111 -2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 2.7865 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 2.0766 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 0.6816 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 -1.2337 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -0.8145 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -2.5600 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -2.1409 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -3.0136 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 0.8103 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -0.5807 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8908 -0.3231 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 -1.7142 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 -1.5853 0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 3.7591 2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 -5.1452 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.6090 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 0.8455 -3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 2.0931 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6944 2.7979 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6498 2.1834 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 2.9991 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 3.7565 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 -0.8970 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -0.1465 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -3.1805 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -2.4885 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7139 1.7882 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -0.7399 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7963 -0.2077 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 -2.6930 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 4.7582 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3318 3.0896 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 3.8184 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -6.1389 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -5.2605 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4763 -4.7972 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 15 2 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 56588728 > 0.8 > 5 23 1 15 9 25 2 16 14 13 22 21 18 10 12 24 3 26 20 19 11 8 7 4 17 6 > 37 1 -0.18 10 -0.03 11 -0.14 12 0.44 13 0.5 14 0.14 15 0.71 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 0.28 28 0.28 3 -0.43 30 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.47 7 -0.73 8 0.58 9 -0.12 > 6.6 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 11 17 18 19 20 21 rings 6 16 22 23 24 25 26 rings 6 6 7 8 9 10 13 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035F79B800000005 > 96.6304 > 35.522 > 11070050 100 17701535345116332288 114674 6 18265057005919202163 11578080 2 18188485770478279068 12160290 23 16550020829320942356 12403259 327 18128267696626573581 12506688 2 18338239245490298886 12633257 1 17775018838637812209 12788726 201 16975038131042186780 12892183 10 18200603630526043673 12969540 37 18408324371539702522 13140716 1 18268425909615103906 13383661 66 17837257844995277942 133893 2 17555973066763316636 13533116 47 18412269450269198899 13583140 156 18272644649805498797 14844126 61 16330149289748526606 14863182 85 18046358692840465743 14955137 171 17632024065874910836 15219462 58 18411973646543552973 17974551 9 18267037080737685361 1813 80 17240765142348298941 19315092 285 17988359381978484787 1979834 28 18046639068754435715 20775438 99 17758066620170201183 20775530 9 18116438037869657443 21756936 100 17196562730239109728 23419403 2 18264189366611330796 23559900 14 18334295362033543349 3380486 77 17404327104305615280 35225 105 16968524005446451354 3737641 26 18265071161904666559 392239 28 18200875196495958592 59444896 2 16164122496999354836 6371380 46 18049719621194426249 6442390 28 18123471845785957728 > 554.38 8.25 5.53 2.26 8.85 5.49 -1.55 4.71 3.98 -5.54 2.73 -0.06 -2.12 2.87 > 1169.189 > 316.2 > 2 5 10 $$$$