51753220 -OEChem-05072419133D 57 58 0 1 0 0 0 0 0999 V2000 0.9755 1.1795 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 0.3452 1.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -1.1925 -2.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 -1.1700 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 2.2880 0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -0.0823 0.5265 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3544 3.5992 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -0.4199 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2308 1.1787 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.7226 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 -1.1043 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 4.5810 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 4.0628 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 3.5280 -1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -1.6466 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -0.0361 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -1.4047 1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -0.9800 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 -2.7845 -1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 -1.0211 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 -0.3368 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -1.5254 2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 -1.3614 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -3.2506 -3.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 -1.3429 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -0.1957 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 0.8150 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 0.1611 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 2.1829 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -1.6724 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -2.7825 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2771 4.2621 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9052 4.6447 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 5.5888 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 3.4598 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 4.0245 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 5.0978 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 2.9076 -2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 3.1200 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8658 4.5269 -2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 0.5021 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -1.9410 2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 -3.6412 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -2.4587 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 -0.0332 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -2.3532 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8416 -0.6956 3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 -1.8886 3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 -2.3546 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -2.4369 -3.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -4.0726 -3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 -3.6026 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 -2.3383 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 -1.3214 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2729 -0.6137 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1568 -0.1034 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 1.8674 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 16 21 2 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 51753220 > 1 > 1 33 66 72 95 56 28 7 21 60 42 9 43 16 27 69 26 29 6 91 83 73 52 24 70 17 59 89 88 39 46 84 54 57 3 20 93 74 44 10 55 22 12 35 62 32 86 40 4 41 8 38 53 79 18 65 76 81 68 67 85 82 96 31 77 71 30 94 64 37 92 36 61 19 34 48 87 80 2 49 90 63 47 45 11 51 15 78 58 75 5 23 14 13 50 25 > 30 1 -0.57 10 0.48 11 -0.14 15 0.57 16 -0.15 17 -0.15 18 -0.04 19 0.06 2 -0.28 20 -0.14 21 -0.15 22 0.14 23 -0.15 25 0.14 26 -0.15 27 -0.01 29 0.37 3 -0.57 4 -0.66 41 0.15 42 0.15 45 0.15 49 0.15 5 -0.73 56 0.15 57 0.15 6 0.5 7 0.3 8 -0.14 9 0.57 > 9 > 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 4 7 12 13 14 hydrophobe 5 2 18 23 26 27 rings 6 8 11 16 17 20 21 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B10400000001 > 70.5012 > 40.6 > 10165383 225 17632295714056099450 10670039 82 18260841376240041884 10906281 52 18335999605045728001 11221954 11 17908410365074627304 11578080 2 17486512402951590048 12160290 23 17610084281620218265 12422481 6 18270408183072234513 12788726 201 18042111099086755096 13134695 92 18263358247648143509 13583140 156 17684377530557520579 13681431 1 18265073451512008317 14713325 29 18125996062685343088 14787075 74 17894907481553583034 14840074 17 18271526506677488724 14863182 85 17274557523820853759 14955137 171 18269279121837021542 15420108 30 17984139537369662501 15775530 1 17839469881985048158 17980427 23 18201450198449580529 1813 80 18341624714827757575 18785283 64 17753333363786850017 20600515 1 17967544466674323431 20642791 13 18337669703216129089 21033648 29 17987780999779587051 21524375 3 17185901912639697081 22182313 1 17700686264969431150 229495 10 17416108495860804151 23175994 123 18260828228463810409 23419403 2 17896859123314507925 23557571 272 18263648372504196775 23558518 356 17972599875162625754 23559900 14 17314508339103372323 283562 15 18115017502904940896 3298306 158 17684099354184927492 3493558 16 16950562224507856708 469060 322 17985232327252197502 7399639 24 18200866288934441266 81228 2 18046362837510526905 9981440 41 17410453677947873472 > 528.08 7.67 4.79 2.21 0.94 7.37 0.9 -4.6 -3.45 0.05 2.31 -0.4 -1.95 1.44 > 1103.83 > 301.6 > 2 5 10 $$$$