56846655 -OEChem-03282408553D 47 50 0 1 0 0 0 0 0999 V2000 -3.7235 2.9634 -0.1160 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 1.5330 -1.5838 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 0.9379 0.5013 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -3.5139 0.7391 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -0.8840 -2.0343 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -3.0234 -1.7873 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 -1.6556 -1.4622 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -2.0183 -1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 2.4148 0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 3.8636 0.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 3.6996 0.3636 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -0.4412 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 1.0143 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6742 -1.2836 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 0.2737 -0.3931 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5943 0.1546 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 1.1609 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -1.1255 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 1.6767 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 -1.0075 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9317 -0.4846 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 2.6725 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 -0.6991 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 2.4020 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4343 -1.6840 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -0.5947 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 1.9590 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 -2.5644 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 -1.8112 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 -1.4751 2.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 -2.4598 2.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 1.4791 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 1.5910 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 -2.3455 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 -1.0016 -2.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 0.2612 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -0.4127 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -1.0173 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -2.0377 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1479 -0.0964 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 0.1187 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 -1.5101 -0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 4.7557 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 4.3397 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 0.1636 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4653 -1.3939 3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -3.1452 3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 18 2 0 0 0 0 9 17 1 0 0 0 0 9 22 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 43 1 0 0 0 0 11 24 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 45 1 0 0 0 0 28 31 2 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 M END > 56846655 > 0.8 > 2 1 > 33 1 -0.34 10 -0.45 11 -0.5 13 0.14 14 0.06 15 0.42 16 -0.12 17 0.03 18 0.49 19 -0.12 2 -0.34 22 0.49 23 -0.14 24 -0.04 25 -0.14 26 -0.15 27 1.16 28 0.19 29 1.16 3 -0.34 30 -0.15 31 -0.15 4 -0.19 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.34 7 -0.34 8 -0.57 9 -0.62 > 4.2 > 9 1 10 donor 1 11 donor 1 8 acceptor 3 12 20 21 hydrophobe 3 9 10 22 cation 5 10 11 19 22 24 rings 6 12 13 14 16 17 18 rings 6 23 25 26 28 30 31 rings 6 9 15 16 17 19 22 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363693F00000002 > 99.4799 > 47.501 > 10119406 146 17978524035925437462 10906281 52 18198077897524412340 1100329 8 18409448063791546817 11578080 2 17202188810667235721 12035758 1 18266762241137300825 12156800 1 17624929994765720915 12293681 4 18335986454093361403 12422481 6 18127440967119892291 12553582 1 18125170578624133974 12788726 201 18337383860120132178 13140716 1 18341055202565676464 13583140 156 16878811317411262896 14790565 3 17983301425857514952 14844126 61 18411971452273920858 16945 1 18270396066742560764 17492 54 18267008471628431837 20567600 347 17831309302346529129 20600515 1 16157631976727928311 23419403 2 17610053838601705103 23558518 356 18188211025598912097 23559900 14 17169538822071676574 2748010 2 18270400636883422540 3380486 145 18130241397186179170 3383291 50 17832993741466148474 35225 105 17605581897209915611 404807 14 15471705526291434574 4340502 62 17387987373900635089 469060 322 18130786827773393054 57527295 17 17971729306540372166 59755656 520 17676769768949879290 70251023 43 18052247694061936975 9709674 26 18270968912954506564 9981440 41 18198055881595659290 > 566.24 7.05 4.26 1.88 9.09 2.07 0.55 -1.05 -0.91 -4.09 0.72 -1.01 -1.73 0.63 > 1264.229 > 303.4 > 2 5 10 $$$$