@MOLECULE 91667965 33 34 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2487 1.1645 -0.8199 O.2 1 noname -0.2632 2 O2 2.2126 2.2773 -0.0383 O.2 1 noname -0.2829 3 N1 -0.3446 0.1610 0.3287 N.3 1 noname -0.1458 4 N2 1.0107 0.1452 -0.0353 N.3 1 noname 0.0435 5 C1 0.0933 1.8576 -1.2952 C.3 1 noname 0.1093 6 C2 -0.2217 3.3526 -1.2136 C.3 1 noname -0.0336 7 C3 0.8945 4.1469 -1.8948 C.3 1 noname -0.0523 8 C4 -1.0194 1.0657 -0.6162 C.2 1 noname 0.1518 9 C5 1.2678 1.5382 -0.3901 C.2 1 noname 0.0833 10 C6 0.5794 5.6419 -1.8132 C.3 1 noname -0.0561 11 C7 -0.9124 -0.5142 1.3373 C.2 1 noname -0.0129 12 C8 1.6957 6.4362 -2.4943 C.3 1 noname -0.0654 13 C9 -0.1755 -0.8081 2.4787 C.2 1 noname -0.0293 14 C10 -2.2382 -0.9207 1.2422 C.2 1 noname -0.0293 15 C11 -0.7645 -1.5085 3.5249 C.2 1 noname -0.0518 16 C12 -2.8272 -1.6212 2.2884 C.2 1 noname -0.0518 17 C13 -2.0903 -1.9150 3.4298 C.2 1 noname -0.0603 18 H1 -1.1683 3.5523 -1.7158 H 1 noname 0.0279 19 H2 -0.2948 3.6519 -0.1681 H 1 noname 0.0279 20 H3 0.9676 3.8475 -2.9403 H 1 noname 0.0267 21 H4 1.8411 3.9472 -1.3926 H 1 noname 0.0267 22 H5 -0.3672 5.8417 -2.3153 H 1 noname 0.0264 23 H6 0.5064 5.9413 -0.7677 H 1 noname 0.0264 24 H7 1.6248 -0.6055 -0.0480 H 1 noname 0.1516 25 H8 1.4712 7.5013 -2.4362 H 1 noname 0.0230 26 H9 1.7687 6.1369 -3.5399 H 1 noname 0.0230 27 H10 2.6423 6.2365 -1.9922 H 1 noname 0.0230 28 H11 0.7973 -0.5097 2.5485 H 1 noname 0.0639 29 H12 -2.7789 -0.7051 0.4046 H 1 noname 0.0639 30 H13 -0.2238 -1.7241 4.3625 H 1 noname 0.0623 31 H14 -3.8001 -1.9195 2.2186 H 1 noname 0.0623 32 H15 -2.5225 -2.4290 4.1976 H 1 noname 0.0622 33 H16 0.2174 1.5157 -2.3228 H 1 noname 0.0495 @BOND 1 1 8 2 2 2 9 2 3 3 4 1 4 3 8 1 5 3 11 1 6 4 9 1 7 4 24 1 8 5 6 1 9 5 8 1 10 5 9 1 11 5 33 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 10 1 16 7 20 1 17 7 21 1 18 10 12 1 19 10 22 1 20 10 23 1 21 11 13 2 22 11 14 1 23 12 25 1 24 12 26 1 25 12 27 1 26 13 15 1 27 13 28 1 28 14 16 2 29 14 29 1 30 15 17 2 31 15 30 1 32 16 17 1 33 16 31 1 34 17 32 1 @SUBSTRUCTURE 1 noname 1