6114390 -OEChem-10091915483D 39 40 0 0 0 0 0 0 0999 V2000 -0.2092 -0.4383 1.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -2.0970 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 0.6467 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 -0.4592 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -0.0665 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -0.0784 0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -0.9111 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 0.6797 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -0.5320 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5795 1.1332 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8458 1.5122 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 -0.0015 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 1.1504 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 -0.9273 -0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8804 1.0757 -0.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 1.5143 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3216 -0.5633 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 0.6575 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 0.2486 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -3.2433 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1738 0.6996 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6748 -0.0300 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -1.5500 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -1.1973 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 1.7861 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.4597 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 1.8257 1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.8791 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 2.1354 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9900 2.4651 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 -1.2301 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8157 0.9409 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -0.8206 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -3.1089 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 -3.4345 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 -4.1067 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 0.1976 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3138 0.4438 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3082 1.7802 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 6114390 > 0.8 > 1 34 72 100 143 119 141 13 88 89 64 133 67 91 39 104 11 148 137 28 144 138 131 140 51 38 80 86 68 142 132 37 14 106 83 71 139 123 129 19 112 55 33 105 114 90 109 75 46 54 121 92 81 110 4 115 29 84 87 126 147 35 66 107 108 49 47 96 95 122 52 59 130 16 111 125 2 12 57 62 94 79 3 65 124 15 134 40 20 31 99 8 45 102 56 18 9 36 76 74 21 117 93 6 145 32 25 44 58 113 77 48 60 17 73 69 78 128 98 41 5 146 61 118 27 53 97 63 70 10 22 43 85 136 101 103 116 7 24 135 42 23 50 127 26 30 120 82 > 31 1 -0.23 10 -0.15 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.29 2 -0.36 20 0.28 21 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 0.2 5 -0.14 6 0.08 7 0.08 8 0.03 9 -0.15 > 6 > 5 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 6 5 13 14 16 17 18 rings 6 6 7 8 9 10 11 rings > 21 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 005D4C5600000001 > 68.2644 > 25.371 > 10366900 7 18411695491655182841 106641 1 7925622277265787084 10693767 8 17774726347170779942 10763959 59 17748829648506729244 11796584 16 13757809074197064980 12107183 9 17481147796173899355 12236239 1 16415484860991395240 12507557 5 7925916980657418495 12516196 113 9943809984831175892 12596602 18 12324237273987777812 12670543 26 18343025480210368380 12730499 353 18408890633192464819 12788726 201 17346041039892412601 13403585 85 12901540248108299559 13668630 136 16343697755799421997 13675066 3 13551183369249070105 13862211 1 14261635031823585868 13968360 50 18409448060224696638 14251751 18 13542455501249947324 14251764 18 9367338237311247684 14341114 176 11891324318920990801 14528608 73 18341888619293843789 15048467 5 15140678116248365804 15183329 4 18130791139846211220 15188451 53 9943513121361716085 15461852 350 14996283656593448915 15716309 27 11887956548890544708 15961568 22 17458344121870749229 16752209 62 15769490937961105635 17980427 23 14490481931710343010 18335252 98 18261397759204252835 190975 80 11023816259208576484 20567600 247 15482675658579831404 20612939 158 18336828576346107306 20645477 70 18201154352338327479 21054139 6 18200864175483640215 21267235 1 17418095459997006703 21521239 73 17489311880421627894 21637258 2 14764350410144893148 21709351 56 18343300405066722581 22224240 67 11963392985727804472 22393880 68 18059567031599202143 23402539 116 17603586365368012666 23402655 69 18343302539797162177 23559900 14 15913031167191385547 23576562 1 18193001650070776492 25147074 1 17986118409059259242 2838139 119 17458346377123997396 29717793 49 16343707642107554024 3004659 81 17274819159947458657 3060560 45 18342735239141979650 33382 64 14117533017045176572 3472631 163 16805324418064404431 3545911 37 18411136948812811273 542803 24 18040431092648438513 59755656 215 18202568358872522982 7495541 125 11455882581373071746 > 414.56 15.67 1.91 1.33 1.54 1.59 0.07 -6.12 9.18 0.65 -0.27 -0.09 -0.12 -0.3 > 875.837 > 231 > 2 5 10 $$$$