10067873 -OEChem-09042103113D 51 53 0 1 0 0 0 0 0999 V2000 0.1701 -0.6870 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -0.6102 3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 1.8534 -1.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 0.2903 -1.0354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 1.8940 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 -2.6207 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2724 -0.1891 1.7624 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2190 -1.1410 1.1415 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5716 -0.0904 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.5772 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 0.9057 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 -1.0023 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -0.3698 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 0.9569 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 0.0645 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 -0.9284 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 0.9305 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3956 -1.3468 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 0.2771 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 1.2540 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 -1.0232 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6765 1.4246 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 0.6229 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 0.4265 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 3.1971 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -2.9217 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0767 1.4103 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 0.8181 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -1.1609 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 -2.6793 0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 -3.2376 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -2.9557 1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.6165 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 -1.7840 2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6226 -1.6301 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6506 -0.5667 3.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6788 2.2466 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 -1.7899 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 1.1591 -2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3599 2.2590 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 1.6550 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 0.0033 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 -0.5859 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3185 3.1981 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 3.6357 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 3.8336 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 -2.2983 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -2.7756 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -3.9705 -2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6547 1.1983 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 2.4365 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 25 1 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 16 2 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 10067873 > 1 > 8 50 76 54 80 95 44 13 14 29 70 81 79 90 101 94 58 27 22 9 51 74 96 111 48 7 1 37 82 15 18 46 73 3 12 55 78 88 91 66 89 93 49 23 87 21 43 69 63 40 104 110 33 28 64 6 11 31 60 38 108 65 56 19 16 71 62 98 106 10 42 20 107 24 30 26 83 97 5 75 59 86 36 41 61 53 99 100 85 102 105 109 2 103 45 4 32 47 77 67 57 39 17 72 92 34 52 68 35 84 25 > 35 1 -0.36 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.08 16 -0.15 17 0.08 18 0.08 19 -0.14 2 -0.68 20 -0.15 21 -0.15 22 0.56 23 0.28 24 -0.29 25 0.28 26 0.28 27 -0.3 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 4 -0.36 43 0.15 5 -0.36 50 0.15 51 0.15 6 -0.36 7 0.42 8 0.28 9 -0.14 > 8.6 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 14 15 22 rings 6 13 17 18 19 20 21 rings 6 9 11 12 14 15 16 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00999FA100000008 > 97.5359 > 55.988 > 10906281 52 18266480774972329960 10930396 42 18192403434526315144 11796584 16 16950569909058488410 12236239 1 16630533912098622956 12403259 415 18260833747634332017 12596602 18 14057013753610750157 13402501 40 18260547826981465173 13583140 156 18187375379639917218 13911987 19 18199486509263484756 14251757 17 18336267834527732157 14466204 15 17894347787380505312 14767858 380 16702018699417775642 14950920 106 11098154236183764901 15183329 4 17095522881633813104 15238133 3 16370732521643133062 15537594 2 15769782325733196919 17138139 8 16629376165146814935 17349148 13 17917443007525817114 1813 80 14764340540447125979 18608769 82 17676497172625131249 19489759 90 17603870026356450689 200 152 17560810913477206163 20511986 3 17131002961946519529 21033648 144 18195255635273585432 21033648 29 18187362181347769457 21859007 373 18188194477670351380 221357 26 18411416181695709437 22393880 68 18334007303235594019 23559900 14 18343018934305760825 23569917 315 17918001577183179974 23598288 3 16341758088407390403 2838139 119 18113612413181586557 4072396 5 18408599254638191834 46194498 28 18263937681801955229 59755656 520 16732697285746496531 6004065 56 18130781317345988000 6328613 192 16443357506905044788 7226269 152 18040156210504958936 9981440 41 17095249107580756011 > 520.43 14.53 2.61 1.87 4.46 0.47 -0.43 -6.43 2.88 1.16 0.72 -1.45 0.63 2.75 > 1112.474 > 290.4 > 2 5 10 $$$$