1376799 -OEChem-05191323443D 63 65 0 0 0 0 0 0 0999 V2000 4.7487 -0.8736 0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 0.5438 -1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 0.3359 -0.2679 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -0.9543 1.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4881 1.9532 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -2.7082 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 1.2282 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 1.0154 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7112 -1.2272 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 0.6800 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.0844 -2.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 0.6691 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -0.0803 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 0.3385 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 -0.3653 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 1.5346 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5948 -0.7080 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 3.4388 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8981 1.7450 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 1.8211 2.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -3.4527 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 -3.1758 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 -3.2816 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9228 0.1078 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 0.9874 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2318 0.7746 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3996 -1.1292 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4670 -0.3016 1.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 2.3071 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 1.1058 -2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 1.7391 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 0.2774 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 0.9791 -3.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 2.1553 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 -1.1614 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6693 0.1259 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 0.8200 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 -0.6978 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 2.5942 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -1.3263 -1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 4.1162 0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 3.6883 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1299 3.6920 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 1.7977 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 2.5262 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 0.7877 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 2.6357 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 1.8610 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 0.8903 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -4.5393 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 -3.2267 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -3.2434 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -2.7430 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -4.2668 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -2.9181 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -4.3767 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2301 -2.9883 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0862 -2.9220 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5184 -0.9101 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 1.8382 -0.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0419 1.4481 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5303 -1.9822 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4544 -0.4862 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 59 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 13 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 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 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 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 M END > 1376799 > 0.8 > 1 22 6 17 28 12 31 36 32 23 11 2 29 10 37 35 21 18 14 34 20 38 39 3 4 9 26 30 5 13 15 25 7 24 16 8 33 19 27 > 29 1 -0.53 10 0.27 11 0.27 12 -0.14 13 0.37 14 0.37 15 0.08 16 -0.15 17 -0.15 2 -0.81 24 0.41 25 -0.15 26 -0.15 27 0.16 28 -0.15 3 -0.84 39 0.15 4 -0.62 40 0.15 5 0.14 59 0.45 6 0.14 60 0.15 61 0.15 62 0.15 63 0.15 7 0.41 8 -0.14 9 -0.14 > 6.2 > 9 1 1 donor 1 2 cation 1 3 cation 1 4 acceptor 4 5 18 19 20 hydrophobe 4 6 21 22 23 hydrophobe 6 2 3 10 11 13 14 rings 6 4 24 25 26 27 28 rings 6 8 9 12 15 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0015021F00000001 > 120.3176 > 45.673 > 10165383 225 18337958991376693756 10670039 82 14476696199218114201 10835480 77 18410008807028505173 11070050 100 18200016465309189514 114674 6 18187083906248463954 12342043 65 18117279155527025646 12422481 6 18188492487959655667 12596602 18 17775290495319478995 12730499 353 18409731764072350486 12788726 201 16845302609489977027 12892183 10 18411985737155779829 13073987 5 18341621391436012169 13402501 40 18041007189587001843 13533116 47 18342179934029950179 13540713 4 18043519530258073628 13726171 33 15912197805564290611 13955234 65 18342171146917473642 14211702 104 17677349324212433235 14341114 328 17704069620612774357 14347424 109 18270401582028935137 14528608 73 11455889131852371133 14565420 104 18271239547149127080 146900 427 18130784589973456368 14840074 17 17060341859683250025 14863182 85 18260554437405281630 15142526 21 17771330157283629160 15392192 104 18116728481175224153 15419008 42 17824245022375379135 15475509 35 17241033302921221858 15475509 84 17844809179137720832 15721738 202 18272090435936422474 15950262 2 15910781686824551824 16990366 60 18118967984451328666 16992610 120 18045234971627716684 16994733 274 15625080114575444752 17349148 13 14562526254536313097 17913733 40 18343016730945118744 1813 80 16298394561062353647 19309040 13 17413590894166733684 19377110 9 18131063887929151815 1979834 28 18335142015787632844 20397935 70 18336273370719711551 20505436 4 17703788176022712204 20511986 3 18201708583787485543 21049683 271 18264216825281441582 21130935 74 18411146814680192803 21197605 99 18263369264055304371 21344244 78 17773866511617797890 21623969 137 18334857221006768039 21781051 124 18186525402456228938 21814621 53 18335146337479716609 21859007 373 17604696765392369957 22182313 1 17822560617262655135 22224240 67 18337950211909431608 22956985 138 17679007211616692946 23559900 14 18040446468510032831 23572383 38 18113909286096101523 239999 70 17967536770129748338 3004659 81 16515979111468537743 312425 54 18261965059674435665 3178227 256 18410005538700239920 3383291 50 17241058712427838835 340366 18 10953461842483156160 3421961 26 18336267829805718022 3663271 9 18273221898411150803 4073 2 18260838137201522659 4093350 32 17346604058623585870 4340502 62 18341614844977067579 437795 51 18411991247878213838 465052 167 17530954800997354328 5104073 3 18336827468819519025 513532 50 17894914010041166498 86090 222 17968105174460242243 8863177 126 18187650146141494039 8988823 20 18412545388341780141 > 555.41 17.41 3.42 1.7 31.28 2.45 -0.04 -3.08 8.71 -7.6 0.3 0.39 -0.27 2.16 > 1170.478 > 313.8 > 2 5 10 $$$$