@MOLECULE DB06710 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 -5.1658 -2.7264 -0.2238 O.2 1 noname -0.3012 2 C1 -4.0431 -2.4236 0.2349 C.2 1 noname 0.0936 3 C2 -3.5438 -2.8471 1.5369 C.2 1 noname 0.0227 4 C3 -2.9982 -1.5471 -0.5086 C.3 1 noname 0.0110 5 C4 -2.8666 -2.0066 2.3539 C.2 1 noname -0.0341 6 C5 -2.2814 -0.5133 0.4282 C.3 1 noname -0.0366 7 C6 -2.5544 -0.5823 1.9833 C.3 1 noname -0.0076 8 C7 -2.3820 -2.6678 3.5664 C.3 1 noname -0.0307 9 C8 -1.2694 -0.0502 2.7499 C.3 1 noname -0.0291 10 C9 -3.8036 0.3127 2.2633 C.3 1 noname -0.0556 11 C10 -1.9028 -1.7255 4.6852 C.3 1 noname -0.0461 12 C11 -1.0788 -0.4639 4.2562 C.3 1 noname -0.0340 13 C12 -0.7326 1.4277 2.5745 C.3 1 noname -0.0487 14 C13 0.4668 -0.6044 4.3799 C.3 1 noname -0.0300 15 C14 0.7998 1.4945 2.8473 C.3 1 noname -0.0445 16 C15 1.1859 0.7468 4.1579 C.3 1 noname -0.0008 17 C16 1.2057 -1.2250 5.5769 C.3 1 noname -0.0468 18 C17 2.6249 0.2431 4.2013 C.3 1 noname 0.0677 19 C18 0.8480 1.5929 5.3870 C.3 1 noname -0.0566 20 C19 2.6592 -0.9382 5.1772 C.3 1 noname -0.0236 21 O2 3.4739 1.2764 4.6789 O.3 1 noname -0.3895 22 C20 3.0038 -0.2657 2.8090 C.3 1 noname -0.0355 23 H1 -3.6858 -3.8560 1.9242 H 1 noname 0.0659 24 H2 -2.2241 -2.2340 -0.8508 H 1 noname 0.0350 25 H3 -3.5641 -0.9597 -1.2317 H 1 noname 0.0350 26 H4 -1.2195 -0.7339 0.3193 H 1 noname 0.0280 27 H5 -2.6714 0.4559 0.1172 H 1 noname 0.0280 28 H6 -3.2532 -3.1938 3.9569 H 1 noname 0.0313 29 H7 -1.5073 -3.2299 3.2394 H 1 noname 0.0313 30 H8 -0.6333 -0.6574 2.1059 H 1 noname 0.0314 31 H9 -3.9444 0.4136 3.3395 H 1 noname 0.0239 32 H10 -3.6507 1.2980 1.8230 H 1 noname 0.0239 33 H11 -4.6873 -0.1489 1.8230 H 1 noname 0.0239 34 H12 -2.8183 -1.3366 5.1310 H 1 noname 0.0273 35 H13 -1.2196 -2.3294 5.2824 H 1 noname 0.0273 36 H14 -1.4719 0.2676 4.9623 H 1 noname 0.0309 37 H15 -0.8668 1.6887 1.5247 H 1 noname 0.0270 38 H16 -1.2067 2.0288 3.3504 H 1 noname 0.0270 39 H17 0.5451 -1.3819 3.6200 H 1 noname 0.0312 40 H18 1.2793 0.9513 2.0329 H 1 noname 0.0273 41 H19 1.0351 2.5456 3.0143 H 1 noname 0.0273 42 H20 0.9693 -0.6485 6.4713 H 1 noname 0.0271 43 H21 1.0467 -2.3032 5.5656 H 1 noname 0.0271 44 H22 0.6171 0.9376 6.2269 H 1 noname 0.0237 45 H23 1.7012 2.2219 5.6409 H 1 noname 0.0237 46 H24 -0.0151 2.2219 5.1690 H 1 noname 0.0237 47 H25 3.1830 -0.6044 6.0729 H 1 noname 0.0296 48 H26 3.0218 -1.8052 4.6250 H 1 noname 0.0296 49 H27 3.4719 1.2740 5.6389 H 1 noname 0.2108 50 H28 3.0040 -1.3557 2.8081 H 1 noname 0.0260 51 H29 2.2799 0.0981 2.0798 H 1 noname 0.0260 52 H30 3.9974 0.0981 2.5472 H 1 noname 0.0260 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 22 1 25 18 20 1 26 3 23 1 27 4 24 1 28 4 25 1 29 6 26 1 30 6 27 1 31 8 28 1 32 8 29 1 33 9 30 1 34 10 31 1 35 10 32 1 36 10 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 22 52 1 @SUBSTRUCTURE 1 noname 1