2064400 -OEChem-04242418533D 59 62 0 0 0 0 0 0 0999 V2000 -0.1298 2.4647 0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0062 0.6791 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 -1.3215 -0.1455 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 0.0330 -0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 1.3892 0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 0.3131 -0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -3.4194 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.9437 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -1.0336 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -3.7724 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 -4.0125 1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -4.0532 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 0.2788 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -1.0505 0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 0.1112 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 0.9446 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 1.4151 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 0.1873 1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6813 2.3262 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1757 0.4919 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 3.2236 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 1.3894 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 0.4049 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 2.7553 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6563 0.3784 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 0.5252 -1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 0.4694 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 0.6163 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6515 0.5886 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7723 0.0233 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1010 -0.4020 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -1.7688 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -4.8575 -1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 -3.4449 -1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9009 -3.3198 -2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -3.6867 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -3.7348 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -5.1079 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 -3.8265 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -3.7366 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 -5.1462 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.9875 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 1.0247 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 -0.7261 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7154 2.7516 0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3877 -0.5634 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 0.3417 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5738 4.2873 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2312 1.0253 -0.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 3.4540 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 0.2925 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 0.5482 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6153 0.4719 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3362 0.7090 -2.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2719 -0.8807 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9397 0.7164 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7202 -0.9002 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6461 0.4649 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9494 -1.0850 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 32 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > 2064400 > 1 > 1 22 27 15 20 29 19 12 24 5 16 8 23 2 3 17 4 25 10 11 26 21 18 13 6 7 28 9 14 > 39 1 -0.57 13 0.49 14 -0.15 15 -0.12 16 0.1 17 0.77 18 0.51 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.5 30 0.28 32 0.4 4 -0.15 42 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.87 7 0.14 8 -0.04 9 0.01 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 cation 1 6 donor 4 7 10 11 12 hydrophobe 5 3 4 8 9 13 rings 6 16 19 20 21 22 24 rings 6 23 25 26 27 28 29 rings 6 5 9 13 14 15 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 001F801000000001 > 126.2699 > 55.934 > 10 15 17531243989360710985 10050765 1 18193839241360020417 10299344 5 17917992785352546589 10319688 140 18268994198271247382 10411042 1 17905890280715223874 10595046 47 18342741771967020481 10673678 19 18042699457871910292 10693767 8 17916311546338310462 10835480 77 18334296466029561553 11135609 187 18412543223557353329 11135926 11 18413390938242055298 11181472 205 18057892343006177825 11719270 70 18410569587864790570 12013929 94 18270120245235398567 12144603 126 17988652874653296673 12730499 353 18334577932063020026 12788726 201 17346324739271909249 12838862 33 18340196497597584392 13150687 139 18272099305729580542 13533116 47 18272646814874548243 13540713 5 17914628154653200088 13911987 19 18339088193628206948 14117953 113 18334585668148908076 14118638 360 18273216357671698041 14142895 15 18336547218108531973 14150023 79 18259981578814913898 14675020 138 18271226301696430672 14767858 380 18202846569342240200 15183329 4 17560804346467429293 15276724 80 18339362942813109429 15347591 1 18264768749795584293 1577012 14 17988929921497437681 15890870 6 18337113462513528420 16993438 75 18046068421708508202 18335252 98 18335144220129190115 18365409 1 18197498638978710798 18608769 82 18261393408075145915 18681886 176 16200427004889987000 19319366 153 18412537709099011014 20157964 124 18408886226619042790 20554085 129 18129931374141906546 20721686 124 18113615673468576490 20771845 140 16988273180503536334 20771845 171 18113908139603590238 21049683 118 18194661878548035312 21150785 3 18059858385301484305 21521721 280 18411701032242388584 21781055 127 15482407400082627123 23516275 137 17416992602121190575 23522609 53 17702684180560290865 24771750 20 17753626924928756357 25147074 1 17916876690133276824 255183 451 17913780410357335638 3103668 31 17978795941198372670 335352 9 18411991257037613532 4073 2 18334017216199773611 4149490 64 18260547814059906659 46194498 28 18264482893160779127 57634706 306 18267858579264941872 6025842 7 18411699855489791150 6057620 51 18342458162607692161 6058803 2 17770515135483055304 6327066 14 18264492961524404852 6669772 16 18113617867880256227 70251023 43 18124880053877595834 > 606.3 24.13 4.07 1.1 50.99 4.87 -0.15 -13.08 -4.98 -10.53 -0.14 0.97 0.16 -0.07 > 1310.543 > 333 > 2 5 10 $$$$