60167873 -OEChem-04252411043D 56 59 0 0 0 0 0 0 0999 V2000 -1.9132 -0.6359 -0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -1.9740 0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -1.3466 -0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3627 0.5363 0.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2963 0.2095 -0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4801 0.4937 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 1.3373 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5646 1.1412 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 2.5989 2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 0.1562 2.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 1.5072 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 0.0707 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 2.0639 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -0.9016 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 -0.0771 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0438 1.9163 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 0.8457 -2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -1.5611 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -2.7026 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -0.2003 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -2.8582 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 -0.0050 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -3.7188 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 0.5265 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -0.3547 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 0.3587 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 0.7084 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 -0.1728 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 1.0369 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2676 1.0014 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 2.7585 3.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 3.5125 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 2.5133 2.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 0.4885 3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 -0.2678 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -0.6455 2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 2.1529 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 0.5828 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 1.9919 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8583 2.9207 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 -0.9058 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7717 2.6338 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 0.7306 -3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 0.7134 -0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -0.3053 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 -2.1738 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -3.7197 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -4.2211 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -4.4908 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -3.2568 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 0.8024 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 -0.7716 -2.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 1.1251 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 -0.4589 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 1.3705 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0822 1.3096 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 2 0 0 0 0 2 14 2 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60167873 > 0.8 > 5 38 13 22 19 32 7 14 11 36 4 44 42 45 17 28 50 18 10 27 40 33 21 25 41 37 26 20 35 12 31 30 29 6 39 46 8 48 15 16 34 24 1 49 3 2 23 47 43 51 9 > 38 1 -0.62 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 0.41 19 -0.14 2 -0.62 20 0.51 21 0.16 22 -0.14 23 0.14 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.3 3 -0.87 30 0.08 4 0.59 40 0.15 41 0.15 42 0.15 43 0.15 46 0.4 47 0.15 5 -0.42 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.23 7 0.14 8 -0.14 > 6 > 8 1 3 donor 3 1 2 14 cation 3 1 3 18 cation 4 7 9 10 11 hydrophobe 5 4 5 6 29 30 rings 6 1 2 14 18 19 21 rings 6 22 24 25 26 27 28 rings 6 8 12 13 15 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 039616C100000005 > 116.6198 > 40.733 > 10291535 26 17988652895399723507 105312 117 18187364312099681407 10835480 77 18343017835743724424 11135609 201 18268436733671259633 11315181 36 18202281437381687780 11477941 20 16486961891626589377 11607047 191 14563358521310972781 12082328 90 11455900169844442804 12616971 3 16732987565759422934 12895837 130 17132125615164372569 13673619 4 7853852793596869382 13941219 33 14056992802406722608 14856354 85 14201404871538602187 14950920 106 14996295742214370181 15021287 119 16660365917655517150 15064986 266 16056891217362227877 15064986 96 16298662772468028009 15183329 4 17846778486478168216 15461852 350 18130220570657704942 15876981 60 12535358920994969266 16993427 108 15866916636311157939 17093844 174 18040992977270531332 21033648 144 18339360769295193055 21033648 29 17822861857953265879 21756936 100 18202293476865874963 2303208 19 11530475654142091134 23559900 14 18342454876677817336 2838139 119 17703792517971137696 4015057 19 17489304247542141136 4073 2 18341057397874024962 4144715 1 18118126007835969920 4169191 19 18200878495653944496 4516262 110 18198624325181660285 469060 322 17969241056952047291 484985 159 14996565174445902323 508706 21 18273497862180397537 54039377 194 10879984800529918141 57527295 17 17346314856615860459 6009941 240 18408886261501248202 6328613 192 18337393846441919356 6691757 9 18334860540837523234 7226269 152 18412545409779901480 999808 66 8286200573758594444 > 587.5 21.02 2.76 2.04 43.68 2.4 -0.04 -13.8 1.85 -4.1 -1.49 -3.06 -0.72 0.8 > 1282.833 > 318.4 > 2 5 10 $$$$