9949799 -OEChem-04192415163D 48 49 0 1 0 0 0 0 0999 V2000 3.3781 -0.4034 1.1794 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 1.1466 -1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.4927 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -0.5593 0.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 0.5564 0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7574 0.0725 -1.2609 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 -0.4124 -1.2923 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 1.3899 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 2.0095 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8168 2.4991 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 0.1308 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 3.5073 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 3.7165 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -0.9652 0.1178 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0032 1.0210 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -2.3428 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5286 -0.6550 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -3.4712 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -4.8159 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 0.1276 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 -0.6987 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 -1.2324 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8708 -0.1285 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 1.6787 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 1.8502 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 2.2163 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 2.7849 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 -0.2717 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.3955 1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 3.7836 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8895 4.0973 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 3.7324 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 4.6577 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 -1.0320 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -2.3277 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -2.5555 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.5237 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -3.2867 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8618 -3.5179 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5907 -5.0621 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 -5.6084 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 -4.8118 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 -0.2885 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -1.8425 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -1.9023 1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9592 0.5343 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 -0.5692 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 0.4821 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 17 2 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 9949799 > 1 > 1 11 19 12 13 21 15 30 26 18 6 23 27 29 16 31 14 5 7 3 24 2 28 25 17 8 22 10 4 9 20 > 16 1 -0.08 14 0.06 15 0.57 17 0.66 2 -0.57 20 0.44 21 0.2 22 0.18 3 -0.65 37 0.37 4 -0.57 43 0.5 5 -0.49 6 -0.34 7 -0.34 8 0.06 > 10 > 11 1 19 hydrophobe 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 3 3 4 17 anion 4 11 14 16 18 hydrophobe 5 1 6 7 20 21 rings 5 8 9 10 12 13 rings > 23 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0097D26700000001 > 40.33 > 55.878 > 10366900 7 18059845156643775378 11056379 131 18340499884926824022 11315181 36 18187646878193218252 11552529 35 18409727349035978418 12107183 9 17980789313378438963 12293681 25 17907548657206587663 12523318 42 18411127018690161234 12553582 1 18410852192001226979 12788726 201 18339912719700037099 12969540 37 17472981082705383535 12990986 174 18266178512058747874 13004483 165 18339083803701553939 13140716 1 18268434709797196291 13583140 156 17559661859829003404 13631057 29 18336826489725211434 14251757 5 18408884040175052491 14844126 61 18408045112771521954 14863182 85 16029023364669530111 15042514 8 18409737287305880515 15250474 111 18188763947785074666 15439362 3 17110152725338991077 16752209 62 18263070055305431481 17844677 252 18271529711445927400 200 152 17022619767538451670 20600515 1 17986696911448039577 20681677 274 18340486776639573200 20775530 9 17976547426649338855 22956985 138 17618779601829717018 23198884 109 12757151260088496054 23402539 116 18411416176904674965 23557571 272 18272650126210171216 23559900 14 18339069488808100408 23728640 28 18335992956372777699 238078 22 18265063598461321102 283562 15 18268708321295384425 3027735 51 18269271266748200999 4409770 3 18334288748184203719 463206 1 18117563048581412603 559249 180 18042401323138629018 5924683 9 18409729526420802024 59755656 520 18123753050021570600 81228 2 18200612318912561105 9709674 26 18271250417769433806 > 444.63 10.54 4.55 1.28 22.48 2.31 0.19 5.25 0.19 -7.63 -1.19 -0.1 -0.34 0.05 > 898.372 > 262.4 > 2 5 10 $$$$