69615399 -OEChem-04192415323D 48 49 0 1 0 0 0 0 0999 V2000 6.6500 0.7288 0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 2.0513 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -1.9007 -0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.2565 0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -0.2072 -0.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0358 1.6881 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 0.0846 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0419 -1.2359 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3462 1.2523 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1513 3.0566 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 0.8135 0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4415 -1.3046 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 0.1531 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -1.9647 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 -1.4367 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9439 0.7931 -0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5179 -2.2860 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -0.5865 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 0.4376 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 -1.8453 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 0.1868 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5669 0.2976 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 -0.1053 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8319 0.9353 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5219 0.1377 1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 1.7547 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1344 1.1540 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6765 1.9655 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2347 0.2684 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8870 3.0393 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 3.8198 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1989 3.3575 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2798 1.8939 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3632 -1.8772 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 0.7687 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -3.0476 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 -2.9108 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9376 1.8857 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 -3.2668 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5496 0.8293 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9258 0.8531 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 -0.6485 -2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 -2.4930 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5580 -0.6858 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 1.1788 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7874 -0.2882 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1956 0.7875 2.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0999 -0.6682 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 24 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 4 44 1 0 0 0 0 5 15 2 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 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 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 45 1 0 0 0 0 22 23 3 0 0 0 0 24 25 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 69615399 > 0.8 > 1 112 64 83 105 81 63 92 66 101 47 45 109 104 93 76 111 73 11 108 12 42 89 26 68 34 71 19 31 84 79 74 90 10 100 99 85 69 103 75 102 8 55 82 70 4 77 23 95 72 53 30 80 27 14 58 88 62 50 67 87 41 43 65 21 13 106 20 110 24 44 3 32 59 97 49 25 56 107 61 60 37 57 33 9 78 96 51 15 18 54 98 29 22 46 48 35 38 40 6 28 39 52 17 16 86 94 2 91 5 36 7 > 31 1 -0.36 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.41 16 0.5 17 -0.15 18 0.07 2 -0.57 20 -0.15 21 0.16 22 -0.2 23 -0.07 24 0.57 25 0.06 3 -0.6 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 39 0.15 4 -0.73 43 0.15 44 0.37 45 0.15 5 -0.62 6 0.28 7 0.08 8 0.1 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 3 5 15 cation 3 6 9 10 hydrophobe 6 5 15 17 18 20 21 rings 6 7 8 11 12 13 14 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 04263F2700000001 > 70.9672 > 40.595 > 10 15 17822009817560768947 10066227 49 9079117756638209153 10319688 67 16660645176239023835 106641 1 17531250577998402283 11181472 205 16988576649284342504 11456790 92 18338790122601862312 12539765 74 17917716777104599311 13533116 47 18130782305346831850 13685833 64 9439407952005412958 14251764 18 18343298176163026325 14428016 86 18409730656292580470 14617042 71 18412268316197827545 14849402 71 18341895225381378385 14919807 6 13326306831778577385 15183329 4 14548739491431813803 15519825 34 15502382274510028857 15690457 1 12107789622746557049 15706992 2 18201732760184658145 1577012 14 17988918964365737831 1754908 1 16732702744613155801 1768 124 12179833992875995800 1768 4 18409451410050774081 18603816 31 12757439397198176793 19302320 297 18041275578500176660 20157964 124 18411696565682076918 2026 5 9295024456896236784 21033648 29 18267573775766912522 21095123 293 17918281922556649961 21130935 74 16951120660861956715 21307412 95 12247676110634981893 21521721 280 18409729539153106659 21585482 111 18338517418160502517 22224240 67 18113337497142403579 23081809 10 17560224848516602855 23576562 1 15337967898757640889 24771293 8 18408039628446223629 3711267 37 17917719002103796305 4073 2 18259985998020185666 4112364 45 17531255019126664084 4340502 62 17095242480209347643 445580 37 15913333468638497003 5104073 3 17968366945023485962 5470011 282 13614236031859547928 5718773 13 9583529719881735692 5758199 1 18411418402098569835 59682541 35 17967821561348693609 59682541 52 17060349509515051718 6438161 24 9151173134567457716 9953998 17 17894918417605506883 9962374 69 8430306910428585906 > 487.81 28.26 2.31 1.18 18.7 0.19 0.07 21.41 -5.39 -3.59 -0.28 2.65 0.28 -0.33 > 1013.201 > 276.2 > 2 5 10 $$$$