@MOLECULE 71587886 44 44 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3318 0.7534 -5.4600 O.3 1 noname -0.2026 2 O2 -5.3313 0.2659 -6.3849 O.2 1 noname -0.2548 3 C1 -3.0453 1.1971 0.0839 C.3 1 noname -0.0250 4 C2 -3.6832 1.8441 -1.1999 C.3 1 noname 0.0029 5 C3 -3.9448 -0.0016 0.5435 C.3 1 noname -0.0437 6 C4 -5.1375 2.0725 -1.1464 C.2 1 noname -0.0751 7 C5 -5.4586 0.3784 0.6361 C.3 1 noname -0.0342 8 C6 -2.9472 2.2790 1.2109 C.3 1 noname -0.0590 9 C7 -1.5714 0.7103 -0.1795 C.3 1 noname -0.0590 10 C8 -5.9284 1.3865 -0.3123 C.2 1 noname -0.0797 11 C9 -3.2978 1.1364 -2.4269 C.2 1 noname -0.0656 12 C10 -5.6757 3.1090 -2.0338 C.3 1 noname -0.0433 13 C11 -2.5367 1.6165 -3.4390 C.2 1 noname -0.0574 14 C12 -2.2223 0.7025 -4.5560 C.3 1 noname 0.0852 15 C13 -2.0702 3.0199 -3.5274 C.3 1 noname -0.0413 16 C14 -0.8846 0.7993 -5.3506 C.3 1 noname -0.0341 17 C15 -4.4966 0.0102 -5.5072 C.2 1 noname 0.1404 18 C16 -4.8538 -1.1023 -4.6214 C.3 1 noname 0.0221 19 H1 -3.2870 2.8382 -1.1760 H 1 noname 0.0397 20 H2 -3.8475 -0.8348 -0.1718 H 1 noname 0.0275 21 H3 -3.6097 -0.3777 1.5267 H 1 noname 0.0275 22 H4 -6.0646 -0.5203 0.4823 H 1 noname 0.0310 23 H5 -5.6621 0.7726 1.6406 H 1 noname 0.0310 24 H6 -2.5438 1.8535 2.1367 H 1 noname 0.0236 25 H7 -3.9219 2.7209 1.4179 H 1 noname 0.0236 26 H8 -2.2837 3.0890 0.8965 H 1 noname 0.0236 27 H9 -1.1370 0.2526 0.7160 H 1 noname 0.0236 28 H10 -1.5052 -0.0372 -0.9753 H 1 noname 0.0236 29 H11 -0.9453 1.5569 -0.4792 H 1 noname 0.0236 30 H12 -6.9179 1.5834 -0.2775 H 1 noname 0.0575 31 H13 -3.6398 0.1924 -2.4377 H 1 noname 0.0582 32 H14 -5.4799 2.8599 -3.0811 H 1 noname 0.0276 33 H15 -6.7580 3.2556 -1.9277 H 1 noname 0.0276 34 H16 -5.2018 4.0666 -1.8144 H 1 noname 0.0276 35 H17 -2.1245 -0.3211 -4.2035 H 1 noname 0.0654 36 H18 -2.1467 3.6592 -2.6613 H 1 noname 0.0277 37 H19 -2.5420 3.5066 -4.3810 H 1 noname 0.0277 38 H20 -1.0259 2.9710 -3.8358 H 1 noname 0.0277 39 H21 -0.0457 0.7599 -4.6559 H 1 noname 0.0260 40 H22 -0.8165 -0.0338 -6.0502 H 1 noname 0.0260 41 H23 -0.8564 1.7395 -5.9014 H 1 noname 0.0260 42 H24 -5.7750 -0.8626 -4.0904 H 1 noname 0.0336 43 H25 -5.0002 -2.0056 -5.2136 H 1 noname 0.0336 44 H26 -4.0516 -1.2657 -3.9017 H 1 noname 0.0336 @BOND 1 14 1 1 2 1 17 1 3 2 17 2 4 3 4 1 5 3 5 1 6 3 8 1 7 3 9 1 8 4 6 1 9 4 11 1 10 4 19 1 11 5 7 1 12 5 20 1 13 5 21 1 14 6 10 2 15 6 12 1 16 7 10 1 17 7 22 1 18 7 23 1 19 8 24 1 20 8 25 1 21 8 26 1 22 9 27 1 23 9 28 1 24 9 29 1 25 10 30 1 26 11 13 2 27 11 31 1 28 12 32 1 29 12 33 1 30 12 34 1 31 13 14 1 32 13 15 1 33 14 16 1 34 14 35 1 35 15 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 16 41 1 41 17 18 1 42 18 42 1 43 18 43 1 44 18 44 1 @SUBSTRUCTURE 1 noname 1