@MOLECULE DB01192 41 45 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0158 -1.8999 -3.5621 O.2 1 noname -0.2882 2 C1 0.5915 -0.9573 -3.0097 C.2 1 noname 0.1546 3 C2 0.1238 -0.3183 -1.6697 C.3 1 noname 0.1351 4 C3 1.8733 -0.3234 -3.5973 C.3 1 noname 0.0117 5 O2 -0.6376 0.9063 -1.8507 O.3 1 noname -0.2548 6 C4 1.2834 -0.0266 -0.6751 C.3 1 noname 0.0636 7 C5 3.0585 -0.1009 -2.6108 C.3 1 noname -0.0146 8 C6 0.0204 1.9363 -1.2533 C.2 1 noname 0.0308 9 C7 1.1739 1.4605 -0.6288 C.2 1 noname -0.0117 10 C8 2.7586 -0.4662 -1.1156 C.3 1 noname 0.0937 11 C9 0.9271 -0.7385 0.6703 C.3 1 noname -0.0247 12 C10 -0.0611 3.2689 -1.6403 C.2 1 noname 0.0205 13 C11 2.2090 2.3081 -0.2044 C.2 1 noname -0.0507 14 O3 2.9761 -1.8847 -1.0792 O.3 1 noname -0.3870 15 C12 3.7110 0.2129 -0.0557 C.3 1 noname 0.0432 16 C13 2.0071 -0.4691 1.7668 C.3 1 noname -0.0006 17 O4 -0.9325 3.6888 -2.5820 O.3 1 noname -0.2765 18 C14 0.8553 4.1895 -0.9648 C.2 1 noname -0.0238 19 C15 2.0018 3.6825 -0.1980 C.2 1 noname -0.0618 20 C16 3.5742 1.7856 0.0871 C.3 1 noname 0.0184 21 N1 3.4288 -0.4585 1.2588 N.3 1 noname -0.3001 22 C17 4.3097 0.0933 2.2869 C.3 1 noname -0.0129 23 H1 -0.5803 -1.0319 -1.2417 H 1 noname 0.0702 24 H2 2.2372 -1.0457 -4.3280 H 1 noname 0.0348 25 H3 1.5741 0.6740 -3.9193 H 1 noname 0.0348 26 H4 3.8372 -0.7925 -2.9326 H 1 noname 0.0301 27 H5 3.2455 0.9729 -2.6199 H 1 noname 0.0301 28 H6 0.0065 -0.2766 1.0271 H 1 noname 0.0291 29 H7 0.9567 -1.8091 0.4679 H 1 noname 0.0291 30 H8 3.0211 -2.1782 -0.1662 H 1 noname 0.2109 31 H9 4.7455 0.0453 -0.3555 H 1 noname 0.0500 32 H10 1.8296 0.5433 2.1298 H 1 noname 0.0430 33 H11 1.9602 -1.3115 2.4569 H 1 noname 0.0430 34 H12 -1.7079 4.0624 -2.1567 H 1 noname 0.2183 35 H13 0.6822 5.2635 -1.0335 H 1 noname 0.0651 36 H14 2.6870 4.3153 0.3660 H 1 noname 0.0626 37 H15 4.2077 2.2304 -0.6804 H 1 noname 0.0333 38 H16 3.7409 2.0248 1.1374 H 1 noname 0.0333 39 H17 3.9161 -0.1532 3.2730 H 1 noname 0.0394 40 H18 5.3073 -0.3319 2.1771 H 1 noname 0.0394 41 H19 4.3623 1.1765 2.1771 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 10 1 12 8 12 1 13 8 9 2 14 9 13 1 15 10 14 1 16 10 15 1 17 11 16 1 18 12 17 1 19 12 18 2 20 13 19 2 21 13 20 1 22 15 21 1 23 15 20 1 24 16 21 1 25 18 19 1 26 21 22 1 27 3 23 1 28 4 24 1 29 4 25 1 30 7 26 1 31 7 27 1 32 11 28 1 33 11 29 1 34 14 30 1 35 15 31 1 36 16 32 1 37 16 33 1 38 17 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 20 38 1 43 22 39 1 44 22 40 1 45 22 41 1 @SUBSTRUCTURE 1 noname 1