10494 -OEChem-05042414273D 81 85 0 1 0 0 0 0 0999 V2000 7.1335 -1.3511 -0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 3.0780 0.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 1.7484 2.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 0.7948 -0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -0.4779 0.4212 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0086 -0.3454 0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7571 0.3277 -0.7035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6788 0.2478 -0.5749 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5632 1.4469 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -0.4300 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 1.6076 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2514 0.2067 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.4738 0.4098 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6300 -1.1327 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 1.5576 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5857 -1.7754 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 0.8514 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5304 1.8720 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 1.3379 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -1.2518 -0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8580 -1.0741 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 0.4892 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.8470 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -0.6635 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -1.7094 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 0.7234 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -1.8216 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 0.5534 -2.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 1.2261 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 -0.5070 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 1.9126 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4901 -2.9720 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -2.1489 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -1.2095 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3772 -0.4324 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 2.4295 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 0.8522 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 2.0276 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 2.3520 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -0.6302 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -0.6738 2.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -2.1884 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 1.8680 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 2.4261 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -2.4534 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 -2.1787 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 1.5525 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 2.1447 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 2.8158 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5226 2.2814 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 0.6236 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3985 -1.8976 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 -1.6010 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 0.1682 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4386 1.5526 1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 0.4027 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5412 -1.3647 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4213 -2.8969 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -0.8618 -2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.2746 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2304 -1.6377 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 -1.6927 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 -2.6211 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 1.6096 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6985 0.7037 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 0.4322 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 -0.0887 -2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 1.5939 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8398 0.9619 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0072 1.2890 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 2.2333 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7886 -0.5480 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4063 -0.3862 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5781 -3.0802 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -3.9269 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 -2.7967 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 -1.3789 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2849 -3.0946 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7789 -2.2503 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4842 -1.2934 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 3.7784 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 80 1 0 0 0 0 2 31 1 0 0 0 0 2 81 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 40 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 23 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 52 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 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > 10494 > 0.8 > 1 2 > 14 1 -0.68 10 -0.28 13 0.14 14 0.14 17 0.06 2 -0.65 20 0.28 21 -0.29 3 -0.57 31 0.66 53 0.15 7 0.14 80 0.4 81 0.5 > 3.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 12 28 29 hydrophobe 3 2 3 31 anion 3 27 32 33 hydrophobe 6 13 17 25 26 27 30 rings 6 4 5 6 8 9 11 rings 6 4 5 7 10 14 21 rings 6 6 8 12 16 20 23 rings 6 7 10 13 15 17 19 rings > 33 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 000028FE00000001 > 145.5041 > 61.033 > 10366900 7 16370720430899004105 10595046 47 18409448102746393498 10675989 125 11605305035315521119 11007060 377 17894918459526888888 11135609 187 17894631504324765924 11315181 36 18411139138560544229 11545043 162 17846498119049268600 117089 54 17610348512958409899 12107183 9 17832703474342073729 12107698 1 18202001066227448481 12166972 35 18410576214340302352 12236239 1 18411138030564412020 12516196 113 18333729134966937580 12596602 18 18343300375234053656 12788726 201 18341895216743665715 13533116 47 18337954622387144428 13583140 156 17274818021955075043 13782708 43 17489586779101989766 14068700 675 18270675476483242375 14294032 229 18198910211216696729 14347332 77 18412824716024883431 14790565 3 17749959864570711348 14840074 17 16950288394488451575 14856354 85 18202567293641759255 14955137 171 18131066056355282216 15082195 135 17387708321585881036 15183329 4 17822011995726600226 15799311 1 18339935813597080950 17349148 13 18260550047864249943 17844677 252 18131351921025836160 17857418 61 18260826007680998598 18681886 176 18335979861355173512 18927931 339 18202565094977095663 19958102 18 18260259767719844766 21033648 29 16056592119327632097 21130935 74 18339919317493127026 21236236 1 18335422357198860835 21267235 1 18186804716821829067 21424621 283 12469174837322725703 21859007 373 14116422475725249875 22393880 68 17821997697268639357 23522609 53 18044686168394416508 23559900 14 18261668298344966469 23569914 152 15581131302593647395 23569943 247 17972032536386547282 24771293 8 18114741638021461524 34797466 226 17632300111886228512 350125 39 18407477769572646497 3633792 109 17895183420781354687 4015057 19 17023473057133942077 497634 4 18408602544066286485 5104073 3 18410568466593353616 6086070 43 18271235049923092704 7495541 125 18131347548532740328 > 661.52 15.62 2.54 1.72 7.03 0.08 -0.03 5.94 2.92 -2.46 -0.19 0.14 -0.17 -1.65 > 1407.641 > 363.8 > 2 5 10 $$$$