@MOLECULE DB04338 44 47 1 SMALL USER_CHARGES @ATOM 1 F1 3.0189 2.3543 3.1062 F 1 noname -0.1643 2 C1 2.2673 1.4663 2.5237 C.2 1 noname 0.0353 3 C2 2.1678 0.1640 3.1081 C.2 1 noname 0.0011 4 C3 1.5753 1.8342 1.3254 C.2 1 noname 0.0011 5 C4 1.3568 -0.8092 2.4460 C.2 1 noname -0.0123 6 C5 0.7782 0.8351 0.6801 C.2 1 noname -0.0123 7 C6 0.6867 -0.5111 1.2089 C.2 1 noname -0.0307 8 C7 -0.0384 -1.5115 0.4789 C.2 1 noname 0.0504 9 N1 -1.1744 -1.1393 -0.1353 N.2 1 noname -0.2203 10 C8 0.1923 -2.8881 0.1566 C.2 1 noname -0.0485 11 C9 -1.6408 -2.1444 -0.8584 C.2 1 noname -0.0329 12 N2 -0.8202 -3.1896 -0.7283 N.3 1 noname -0.0294 13 C10 1.2510 -3.8140 0.5545 C.2 1 noname 0.0353 14 C11 -1.2211 -4.3268 -1.5143 C.3 1 noname -0.0425 15 N3 1.1565 -5.0717 -0.0077 N.2 1 noname -0.2253 16 C12 2.3801 -3.5526 1.3917 C.2 1 noname -0.0184 17 C13 -0.2939 -4.7859 -2.6563 C.3 1 noname -0.0214 18 C14 -1.5138 -5.5091 -0.5885 C.3 1 noname -0.0214 19 C15 2.0470 -6.1026 0.1304 C.2 1 noname 0.0869 20 C16 3.3331 -4.6051 1.5455 C.2 1 noname 0.0135 21 C17 -0.9778 -5.8996 -3.4519 C.3 1 noname -0.0030 22 C18 -2.1977 -6.6228 -1.3841 C.3 1 noname -0.0030 23 N4 3.1306 -5.8116 0.9128 N.2 1 noname -0.2421 24 N5 1.8716 -7.2966 -0.4520 N.3 1 noname -0.0797 25 N6 -1.7561 -6.9018 -2.7420 N.3 1 noname -0.3165 26 H1 2.6944 -0.0795 4.0308 H 1 noname 0.0653 27 H2 1.6528 2.8421 0.9177 H 1 noname 0.0653 28 H3 1.2472 -1.7973 2.8929 H 1 noname 0.0630 29 H4 0.2338 1.1028 -0.2255 H 1 noname 0.0630 30 H5 -2.5490 -2.1162 -1.4604 H 1 noname 0.1015 31 H6 -2.0993 -3.8989 -1.9979 H 1 noname 0.0510 32 H7 2.5088 -2.5923 1.8911 H 1 noname 0.0662 33 H8 -0.1837 -3.9398 -3.3346 H 1 noname 0.0298 34 H9 0.5862 -5.2296 -2.1909 H 1 noname 0.0298 35 H10 -0.5498 -5.9007 -0.2638 H 1 noname 0.0298 36 H11 -2.2365 -5.1598 0.1490 H 1 noname 0.0298 37 H12 4.2287 -4.4857 2.1552 H 1 noname 0.0841 38 H13 -1.7153 -5.4031 -4.0825 H 1 noname 0.0428 39 H14 -0.1722 -6.4765 -3.9062 H 1 noname 0.0428 40 H15 -1.9765 -7.5464 -0.8492 H 1 noname 0.0428 41 H16 -3.2313 -6.3017 -1.5130 H 1 noname 0.0428 42 H17 0.9401 -7.6194 -0.6716 H 1 noname 0.1273 43 H18 2.6709 -7.8737 -0.6716 H 1 noname 0.1273 44 H19 -1.9866 -7.7793 -3.1858 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 2 11 9 11 2 12 10 12 1 13 10 13 1 14 11 12 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 23 1 27 21 25 1 28 22 25 1 29 3 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 11 30 1 34 14 31 1 35 16 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 24 42 1 46 24 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1