@MOLECULE 119025698 43 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9751 -1.9150 0.6411 O.3 1 noname -0.2765 2 N1 2.6005 -2.1903 -3.4030 N.3 1 noname -0.3032 3 N2 1.2581 1.5802 0.7852 N.3 1 noname -0.0877 4 C1 2.2995 -1.5736 -2.1121 C.3 1 noname 0.0023 5 C2 1.4199 -0.3406 -2.3286 C.3 1 noname 0.0214 6 C3 1.1193 0.2752 -1.0394 C.2 1 noname -0.0457 7 C4 3.4410 -3.3685 -3.1962 C.3 1 noname -0.0021 8 C5 0.0442 0.0014 -0.2085 C.2 1 noname -0.0257 9 C6 1.3542 -2.5891 -4.0550 C.3 1 noname -0.0046 10 C7 4.7453 -2.9511 -2.5139 C.3 1 noname -0.0433 11 C8 0.1629 0.8211 0.9325 C.2 1 noname -0.0964 12 C9 1.8539 1.2642 -0.3830 C.2 1 noname -0.1274 13 C10 -1.0049 -0.9484 -0.3464 C.2 1 noname -0.0056 14 C11 1.6692 -3.2345 -5.4060 C.3 1 noname -0.0524 15 C12 -0.7396 0.7188 2.0288 C.2 1 noname -0.0328 16 C13 5.6249 -4.1841 -2.2974 C.3 1 noname -0.0642 17 C14 -1.9460 -1.0461 0.7326 C.2 1 noname 0.0091 18 C15 -1.8087 -0.2326 1.9088 C.2 1 noname -0.0159 19 C16 -4.0876 -1.2694 0.0395 C.3 1 noname 0.0423 20 H1 1.7725 -2.2897 -1.4815 H 1 noname 0.0434 21 H2 3.2287 -1.2763 -1.6260 H 1 noname 0.0434 22 H3 0.4907 -0.6380 -2.8147 H 1 noname 0.0329 23 H4 1.9469 0.3754 -2.9592 H 1 noname 0.0329 24 H5 2.9140 -4.0846 -2.5655 H 1 noname 0.0430 25 H6 3.6654 -3.8283 -4.1587 H 1 noname 0.0430 26 H7 0.7275 -1.7107 -4.2093 H 1 noname 0.0427 27 H8 0.8272 -3.3052 -3.4244 H 1 noname 0.0427 28 H9 4.5209 -2.4914 -1.5514 H 1 noname 0.0277 29 H10 5.2722 -2.2351 -3.1445 H 1 noname 0.0277 30 H11 2.7138 1.6854 -0.7346 H 1 noname 0.0792 31 H12 1.5709 2.2477 1.4157 H 1 noname 0.1522 32 H13 -1.0852 -1.5352 -1.1768 H 1 noname 0.0657 33 H14 0.7400 -3.5318 -5.8921 H 1 noname 0.0243 34 H15 2.1962 -2.5184 -6.0367 H 1 noname 0.0243 35 H16 2.2958 -4.1129 -5.2518 H 1 noname 0.0243 36 H17 -0.6316 1.2958 2.8629 H 1 noname 0.0643 37 H18 6.5541 -3.8868 -1.8113 H 1 noname 0.0231 38 H19 5.0979 -4.9002 -1.6667 H 1 noname 0.0231 39 H20 5.8493 -4.6439 -3.2599 H 1 noname 0.0231 40 H21 -2.4804 -0.3322 2.6699 H 1 noname 0.0650 41 H22 -4.9186 -1.9710 -0.0343 H 1 noname 0.0535 42 H23 -4.3856 -0.4161 0.6488 H 1 noname 0.0535 43 H24 -3.8127 -0.9256 -0.9576 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 19 1 3 2 4 1 4 2 7 1 5 2 9 1 6 3 11 1 7 3 12 1 8 3 31 1 9 4 5 1 10 4 20 1 11 4 21 1 12 5 6 1 13 5 22 1 14 5 23 1 15 6 8 1 16 6 12 2 17 7 10 1 18 7 24 1 19 7 25 1 20 8 11 2 21 8 13 1 22 9 14 1 23 9 26 1 24 9 27 1 25 10 16 1 26 10 28 1 27 10 29 1 28 11 15 1 29 12 30 1 30 13 17 2 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 15 18 2 36 15 36 1 37 16 37 1 38 16 38 1 39 16 39 1 40 17 18 1 41 18 40 1 42 19 41 1 43 19 42 1 44 19 43 1 @SUBSTRUCTURE 1 noname 1