44397540 -OEChem-03292408313D 50 52 0 0 0 0 0 0 0999 V2000 2.0120 -1.4305 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 1.0501 1.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -0.1203 -0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 0.6652 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 1.2353 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2651 -1.4157 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -1.7597 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 -0.6264 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.3651 -0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4596 2.1091 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1557 2.7259 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -2.3003 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 -0.4875 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -3.0489 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 0.8377 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0177 -3.5735 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -3.9442 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3082 3.6257 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 0.8309 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 0.9378 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 0.7160 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 0.9301 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6300 0.7084 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 0.8154 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1117 1.1544 3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 -0.0163 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 1.4664 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 0.4156 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 1.8271 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 1.3738 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1733 1.5053 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1039 2.9069 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4373 3.3127 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 1.9324 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -2.0205 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -3.3625 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 1.6450 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.0609 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -4.2848 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -4.9401 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0610 3.0634 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9551 4.4499 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7928 4.0547 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.6294 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 1.0089 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 0.6184 -2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 0.8091 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 1.2359 3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 2.0652 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 0.2520 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 44397540 > 1.2 > 1 121 38 88 45 3 71 113 50 36 112 12 41 35 118 54 109 90 79 44 125 111 13 47 40 52 78 100 19 49 48 69 70 77 75 91 98 56 34 67 10 83 31 85 9 127 39 95 74 7 25 17 2 108 99 94 104 124 82 81 120 24 110 27 60 80 4 101 72 16 58 115 22 26 61 107 122 32 37 6 46 14 92 89 117 43 20 51 63 55 116 119 53 8 5 66 84 11 30 23 59 29 33 114 68 105 97 86 96 73 65 123 42 15 102 28 62 76 21 18 126 87 93 57 106 64 103 > 29 1 -0.57 12 -0.15 13 0.6 14 -0.15 15 0.2 16 -0.15 17 -0.15 19 -0.14 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 0.05 30 0.15 35 0.15 36 0.15 39 0.15 4 0.26 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 6 -0.15 8 -0.09 9 -0.3 > 8 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 cation 5 3 6 7 8 9 rings 6 19 20 21 22 23 24 rings 6 6 7 12 14 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A573E400000001 > 56.1338 > 35.612 > 10493431 412 18335424539427154893 11545043 162 18199752604157032202 11796584 16 18411422822195106038 11823591 26 18337388241445956885 12107183 9 18115858621412069642 12236239 1 17096355310931329454 12293681 160 17917431969718472545 12390115 104 18411990148234528223 12403259 415 18059014024832362834 12616971 3 16805593798930180660 12633257 1 18114173163927298676 12788726 201 17898008181722355899 13726171 33 18189632707730945236 14294032 229 18260266335531611629 14565420 104 18191027803560617481 14790565 3 18264494983852855069 15537594 2 17022894671194340812 15927050 60 18410295779278875599 17844677 252 18192999438019875092 20554085 129 18270673178391078009 21033648 29 17917139619958115664 21065201 7 18337951320174543782 21421861 104 17531515487529047082 21424621 283 18342178821844962761 21756936 100 18413669111127446021 23522609 53 17532111525599605732 23557571 272 18341342196274429110 23559900 14 18410009923672464790 23845131 108 18262522490732265427 23929065 36 18126548236755820155 249999 5 18119813504634141099 38570 142 17987805099305684417 5104073 3 17968369165194380576 5385378 56 18263647260302715765 5758199 1 18339929213123948925 59755656 520 18335983090875096805 6086070 43 17703789223920956954 77188 2 17401212669522708295 9658208 31 18412551993959471943 9896288 288 18187936126839923531 > 497.77 15.8 4.09 1.59 2.7 3.1 0.94 -18.88 1.04 9.67 1.31 -2.84 -0.81 -0.07 > 1058.457 > 279.2 > 2 5 10 $$$$