@MOLECULE DB01101 47 48 1 SMALL USER_CHARGES @ATOM 1 F1 2.1214 2.1518 -2.2387 F 1 noname -0.1502 2 C1 1.6160 1.7192 -1.1206 C.2 1 noname 0.0522 3 C2 1.6378 2.4753 0.0760 C.2 1 noname 0.0598 4 C3 0.9954 0.4481 -0.9963 C.2 1 noname 0.0098 5 N1 1.0872 2.0089 1.2504 N.2 1 noname -0.1313 6 N2 2.2132 3.6855 0.0667 N.3 1 noname 0.0852 7 N3 0.4547 -0.0080 0.1947 N.3 1 noname 0.0712 8 C4 0.4814 0.7825 1.3323 C.2 1 noname 0.1093 9 C5 2.7888 4.1623 1.1789 C.2 1 noname 0.0799 10 C6 -0.1603 -1.3104 0.1531 C.3 1 noname 0.1514 11 O1 -0.0319 0.3886 2.4018 O.2 1 noname -0.2478 12 O2 3.3256 5.2911 1.1701 O.2 1 noname -0.2475 13 O3 2.7890 3.4235 2.3088 O.3 1 noname -0.1973 14 O4 -1.5442 -1.1828 -0.1791 O.3 1 noname -0.3536 15 C7 -0.1150 -2.2281 1.3957 C.3 1 noname 0.1229 16 C8 3.3990 3.9287 3.4873 C.3 1 noname 0.0578 17 C9 -1.9898 -2.5302 -0.0208 C.3 1 noname 0.0856 18 O5 1.0665 -3.0150 1.3601 O.3 1 noname -0.3860 19 C10 -1.3311 -3.1299 1.2253 C.3 1 noname 0.1098 20 C11 3.2605 2.9023 4.6135 C.3 1 noname -0.0289 21 C12 -3.5104 -2.5481 0.1474 C.3 1 noname -0.0359 22 O6 -0.9026 -4.4540 0.9435 O.3 1 noname -0.3874 23 C13 3.9178 3.4467 5.8834 C.3 1 noname -0.0513 24 C14 3.7793 2.4203 7.0095 C.3 1 noname -0.0561 25 C15 4.4365 2.9647 8.2794 C.3 1 noname -0.0654 26 H1 0.9307 -0.2125 -1.8609 H 1 noname 0.0790 27 H2 2.2131 4.2382 -0.7786 H 1 noname 0.1412 28 H3 0.4459 -1.7398 -0.6445 H 1 noname 0.0816 29 H4 -0.0620 -1.7166 2.3568 H 1 noname 0.0671 30 H5 4.4578 4.0264 3.2478 H 1 noname 0.0573 31 H6 2.8184 4.8099 3.7604 H 1 noname 0.0573 32 H7 -1.6895 -3.0567 -0.9268 H 1 noname 0.0629 33 H8 1.3516 -3.2049 2.2569 H 1 noname 0.2107 34 H9 -1.9680 -3.2443 2.1024 H 1 noname 0.0656 35 H10 2.1954 2.8095 4.8254 H 1 noname 0.0290 36 H11 3.8348 2.0260 4.3129 H 1 noname 0.0290 37 H12 -3.7585 -2.5510 1.2088 H 1 noname 0.0258 38 H13 -3.9385 -1.6631 -0.3233 H 1 noname 0.0258 39 H14 -3.9175 -3.4430 -0.3233 H 1 noname 0.0258 40 H15 -0.7508 -4.9233 1.7671 H 1 noname 0.2106 41 H16 4.9829 3.5395 5.6714 H 1 noname 0.0267 42 H17 3.3435 4.3230 6.1840 H 1 noname 0.0267 43 H18 2.7142 2.3275 7.2215 H 1 noname 0.0264 44 H19 4.3536 1.5440 6.7089 H 1 noname 0.0264 45 H20 4.7607 2.1336 8.9057 H 1 noname 0.0230 46 H21 5.2990 3.5742 8.0095 H 1 noname 0.0230 47 H22 3.7182 3.5742 8.8276 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 10 7 1 10 7 8 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 17 19 1 23 19 22 1 24 20 23 1 25 23 24 1 26 24 25 1 27 4 26 1 28 6 27 1 29 10 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 18 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 25 47 1 @SUBSTRUCTURE 1 noname 1