6440160 -OEChem-04252409303D 62 63 0 0 0 0 0 0 0999 V2000 3.5098 -0.3211 -0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5989 3.6156 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5024 -0.9786 0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0151 0.2745 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0703 1.3923 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4630 2.7811 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 0.5569 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3911 2.9462 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 1.7638 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6982 0.1766 -2.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6905 -1.0449 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 -0.5476 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2364 2.1099 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -0.3900 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4343 -1.4487 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9195 -2.8577 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 -1.2393 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -2.2135 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -1.8793 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -2.8184 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -2.5050 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9552 -4.2430 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -1.1322 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 0.1817 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 0.1745 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 1.3359 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3548 1.3302 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 2.4914 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8385 2.4886 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5370 1.2754 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8821 1.3056 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2411 3.5400 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0353 2.9549 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8139 3.8493 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8730 3.1198 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6139 0.0484 -2.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -0.6805 -2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1863 1.0721 -2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6879 -1.1436 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 -1.0827 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1246 -1.9292 -0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -1.5266 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 2.6129 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7923 1.2500 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 2.7987 2.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0308 0.5867 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -2.8974 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -3.1688 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 -3.6372 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -0.2132 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -3.2486 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -0.8263 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4203 -3.2915 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -4.6226 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -4.3493 1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -4.9120 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9449 -1.7782 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 -0.7215 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 1.4239 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 1.3149 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 3.3918 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4647 3.4343 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 2 29 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 57 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 2 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 M END > 6440160 > 1 > 1 17 43 15 34 9 42 21 23 36 12 2 39 38 7 40 28 11 41 25 37 10 20 48 31 16 8 13 14 18 22 33 29 19 32 47 5 45 6 46 26 30 24 4 27 3 44 35 > 37 1 -0.57 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.14 22 0.14 23 0.62 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.55 4 0.14 42 0.15 46 0.15 50 0.15 51 0.15 52 0.15 53 0.15 57 0.37 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.28 > 7.8 > 8 1 1 acceptor 1 16 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 donor 3 4 10 11 hydrophobe 6 24 25 26 27 28 29 rings 6 4 5 6 7 8 9 rings > 29 > 0 > 0 > 4 > 0 > 0 > 1 > 4 > 006244E000000001 > 85.7217 > 40.596 > 10280341 67 18129090290802566368 10835480 77 18408323276370813603 11135609 187 18409728418577930083 125118 31 18408042935971733628 12522641 68 18130228259214531190 12539765 74 18059580127123839111 12821665 9 18413670198028731439 13248334 5 18194402191641203882 13627175 4 11455900139663829492 14394314 77 18340494361710794585 14565420 104 18260265227288111330 14931854 50 17846505824705836128 15183329 4 18272932721550860809 15289351 153 18413387610586939146 15455200 90 17971213624390504732 15684393 108 11239993478139615658 15685185 35 18338797926272640693 16989713 51 17345183618387007855 16994733 274 18260828224232211946 17686467 74 18040719186976841263 20058555 10 18411984637253716353 2026 5 10519722076733311012 20609170 114 17605276392361111867 20691028 202 18338514274586410668 20766409 102 18341339989510525881 20982279 24 12319446754282992205 21298829 104 18410014325153866085 21585481 151 11025792085661591904 21585482 111 18335423422409311964 21647283 7 18041284374159980984 23516275 100 18409449176652872148 23522609 53 17487631732260025675 24771293 8 18261112967657857893 25242607 90 8430321204285729004 2748736 6 18409728447835345514 2851757 15 18409733962980224194 306946 40 17168411694136283215 3918712 181 18336824204280545969 393628 179 18201150066261880848 393628 194 18263364853503355604 406291 66 9151175342075360540 4073 2 18334580127319556915 4169191 19 18410291398210980909 4366758 26 18411707581994369936 54039377 194 9079119968825337480 5718773 13 9295290530293420434 5776283 40 18271523194936275777 5937810 71 17846225414987010473 6057620 51 18342167874500956455 6327066 14 18340769342807255662 636775 72 18408322173218352717 6712543 237 15429757276268270355 99344 41 18409450284384441396 > 580.09 31.68 4.43 1 16.89 0.68 0.16 -31.76 2.75 3.96 -0.49 -1.41 -0.32 -0.96 > 1200.863 > 331.4 > 2 5 10 $$$$