131752032 -OEChem-03242302513D 81 86 0 1 0 0 0 0 0999 V2000 -1.8187 -1.1116 -1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -2.8624 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 0.6057 -1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -0.3331 0.7217 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6740 0.0941 -0.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6334 -0.8164 0.3498 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3410 0.3614 -0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1761 0.4421 -0.4677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7048 -0.9376 -0.0625 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9187 0.2655 -0.6314 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8894 1.1117 -1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -1.4610 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 0.7107 -1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5761 -0.0596 0.7548 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4517 -1.1398 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -1.3498 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 1.5865 0.3523 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9582 -1.3104 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.8703 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2208 -1.0024 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6416 -2.1288 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1587 -0.0329 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -1.7778 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 1.6696 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 1.5175 0.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9230 0.1230 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 -0.7608 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 1.0911 -0.1385 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7018 2.1826 -0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 2.9615 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -1.4020 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 0.3260 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1271 2.5672 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 1.2412 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 0.6298 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8669 2.0887 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 1.2531 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -1.4935 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 -2.4500 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 -0.1179 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 1.5474 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 0.7720 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -2.0462 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 -0.3431 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 -2.3242 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 -0.6473 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6442 1.4532 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -1.4833 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 -2.2114 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8534 1.1115 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 1.7831 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 0.6571 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 -1.9713 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 -0.9370 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 -1.9869 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -2.9138 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -2.5932 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 2.4422 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 1.6542 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 1.7042 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9961 0.0786 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8269 -0.0433 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -1.7927 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -0.6151 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 -0.6761 -2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 1.5475 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 2.9673 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 2.6654 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 3.1361 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 3.0647 0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 3.7711 0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8926 -1.3256 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4992 -1.7898 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5364 -2.1557 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.3694 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -0.4144 2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 1.3028 2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 2.5218 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9379 3.5800 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2094 2.4082 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 1.3575 -1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 28 1 0 0 0 0 3 81 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 25 1 0 0 0 0 17 30 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 28 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 M END > 131752032 > 0.8 > 1 4 5 3 2 > 8 1 -0.43 2 -0.57 23 0.66 28 0.28 3 -0.68 5 0.28 81 0.4 9 0.06 > 3 > 9 1 2 acceptor 1 3 acceptor 1 3 donor 3 22 31 32 hydrophobe 6 10 14 22 24 28 29 rings 6 4 5 6 7 11 13 rings 6 6 7 10 14 15 18 rings 6 8 9 17 20 25 26 rings 8 1 4 5 8 9 12 16 23 rings > 33 > 9 > 2 > 0 > 0 > 0 > 1 > 1 > 07DA606000000001 > 173.3724 > 45.748 > 10906281 52 17822307772321920962 11578080 2 17773612533021748085 12107183 9 17757261579256054144 12166972 35 18408323285577822968 12236239 1 18408039615176173299 12422481 6 17968371234867229692 12467345 10 18408324371777215729 12596602 18 18333170570090866129 12616971 3 18260542346750518062 12633257 1 17385444319152837730 12788726 201 18342745069890331753 12969540 114 15841545258806816021 13140716 1 17169566300507707877 13224815 77 17821444673153378958 13533116 47 17458619009026523106 13583140 156 17203601605620167879 13782708 43 16845000338071272015 14341114 176 16515400764220740746 14341114 328 18187081758532096320 14394314 77 18187089425656446797 14840074 17 17240767289388705374 14856354 85 18341894147180803615 15131766 46 15576718099537556751 15163728 17 17630619916553962289 15183329 4 18186518812784036509 15238133 3 18271805687799161993 15788980 27 18413388752473187706 15840311 113 18191031097790483833 17349148 13 16877655764917638180 17980427 23 18261116287752201085 19319366 153 18261106319222920923 19377110 9 18114174237674052897 20511986 3 18261098678164792753 21033648 144 17458901673318823662 21033648 29 17917706907216751648 21033650 10 18268170702642395348 21424621 283 17559405665214842801 23522609 53 17896060813612231284 23559900 14 17846790576631908398 23569914 152 13968656750010859977 23569914 2 17126718207809593017 23569943 247 17169536416500024130 24771293 8 18189891089090446252 34797466 226 17775012344373155404 350125 39 18113336397055645756 3633792 109 17749655339089910399 3680242 22 17385723586743347984 392239 28 17312818277487331305 4073 2 17749961071751628634 4340502 62 17918274242637880174 5104073 3 17676206918028626448 5265222 85 18058453278118283958 542803 24 18408039624087809314 57724786 102 17168718538984157764 9849439 229 17553774954474147729 > 661.52 14.52 2.44 1.74 4.48 0.5 0.1 4.75 2.56 -2.05 -0.18 0.89 -0.3 -1.68 > 1422.609 > 362.4 > 2 5 10 $$$$