2893544 -OEChem-04252405113D 48 51 0 0 0 0 0 0 0999 V2000 4.2358 1.0632 -0.4989 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0032 -1.2104 0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 -2.0035 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9257 1.8313 1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -1.4558 -1.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 0.9133 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 2.9285 -0.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 0.0173 0.2834 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0115 1.5406 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6811 2.9032 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8069 1.7698 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 -0.3214 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 -0.4024 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -1.4723 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.6114 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -2.1082 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -1.2431 1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -1.8743 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 -2.2405 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 -1.3756 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -1.0814 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 0.4527 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -0.8701 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3889 1.3494 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 -0.0348 -1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6358 1.7701 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3744 0.3858 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1285 1.2883 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2593 1.0919 2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 0.9495 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4147 1.6134 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2254 3.0555 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9402 3.7170 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -2.3468 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -2.3977 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -0.8595 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -2.6294 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -1.1048 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 -1.4940 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7835 -0.0973 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0857 0.4132 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 -0.7326 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2287 2.4733 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7593 0.0116 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0992 1.6159 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3428 1.0923 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8912 0.0633 2.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 1.5761 3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 2893544 > 1 > 2 99 118 56 52 69 100 88 13 18 42 32 37 74 39 108 90 111 92 27 105 33 31 12 11 126 71 76 48 116 4 30 1 51 64 85 38 122 68 23 124 84 127 40 41 114 80 46 47 81 121 113 73 3 65 101 89 67 104 9 59 78 112 97 128 29 98 49 57 34 62 6 8 16 54 7 75 123 19 50 10 110 15 63 107 58 44 21 22 91 82 95 26 102 24 83 53 125 94 60 79 93 5 28 55 96 86 119 70 43 87 106 35 77 120 45 66 103 61 115 36 109 25 72 17 117 20 14 > 39 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.34 22 0.12 23 0.57 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 002C26E800000002 > 100.4071 > 45.914 > 10 15 17240482494402268127 10280341 67 18269541888511879800 10554248 39 17988086582324028486 10906281 52 18201447960418431339 12522641 126 16558480677906494374 12522641 24 17386274390962066170 13248334 5 18194964032949783054 13668630 136 13398618468990148079 13673619 4 10303814280520384538 15064981 194 17917427683884195451 15183329 4 18060418010717967361 15198563 99 14405192733677198179 15276724 80 18335694997116809109 15326921 28 13191715570863910591 15519825 34 15502950747717494545 1577012 14 18408599297218872470 15840311 113 18259984860227755638 16989713 51 17344898836565034775 16992752 21 17560793369685828327 16993427 108 8214151728864103622 16994733 274 18335696187075580882 17134984 74 13470690343725809476 17686467 74 17968376870893366331 18335252 114 18342454833986626750 20721686 56 17967250897782195389 21033648 29 16877947174396694362 21298829 104 18410857693981141596 21344244 181 12463568500203761564 23522609 53 17631467674246496971 23576562 1 17559380560265690925 25269216 80 15841555189472505869 2748736 6 18342176661154100789 2838139 119 18334006194780461270 306946 40 16805589349781821973 312425 54 16515400802912604258 328310 630 18413393133608692545 33532 11 10015863193158900957 3383291 50 9655577409076863381 3633792 109 18131078126342317438 3711267 37 18341618109232068248 397638 26 16370445553218660689 397830 11 17530977907599446195 4073 2 18411418398041784975 4169191 19 18411139134655928085 4173938 188 17821732767587602523 4258327 124 18413107282329521231 4403749 210 17603587444201870387 44555599 121 18412543202140227056 445580 37 17418092105669876459 465052 167 8286202756076695610 5104073 3 14057301808603946007 54039377 194 9295300447863829256 5718773 13 9799695895850196838 5911458 16 18342458144710515029 6057620 51 18271798018095451135 6328613 192 18411981373115072297 6712543 237 14707202210901650457 9689198 14 17603303760730643888 9953998 17 15864072066427708987 > 562.24 28.77 2.86 1.6 7.94 0.79 -0.76 25.03 2.14 -4.14 0.41 3.75 0.27 -2.57 > 1212.066 > 311.9 > 2 5 10 $$$$