@MOLECULE 73425389 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 -4.4859 2.5724 -4.0656 O.3 1 noname -0.2430 2 O2 -2.8907 2.0770 -5.7266 O.3 1 noname -0.2447 3 O3 -6.5116 4.3641 1.8873 O.3 1 noname -0.2667 4 O4 -7.3522 4.2525 -0.7452 O.3 1 noname -0.2677 5 N1 0.2071 2.8548 -0.2033 N.3 1 noname -0.2986 6 C1 -1.1170 2.1798 -0.3587 C.3 1 noname 0.0396 7 C2 -1.5814 2.3066 -1.7872 C.2 1 noname -0.0396 8 C3 -2.0825 2.7333 0.7235 C.3 1 noname 0.0219 9 C4 -0.5846 2.1356 -2.8159 C.2 1 noname -0.0433 10 C5 -2.9429 2.5749 -2.1206 C.2 1 noname 0.0081 11 C6 1.2768 2.2677 -1.0549 C.3 1 noname 0.0026 12 C7 0.8801 2.1236 -2.5457 C.3 1 noname 0.0163 13 C8 -3.4500 3.0760 0.2773 C.2 1 noname -0.0375 14 C9 -3.8768 2.9978 -1.0958 C.2 1 noname -0.0420 15 C10 -3.2589 2.4487 -3.5052 C.2 1 noname 0.0330 16 C11 -0.9501 2.0339 -4.1765 C.2 1 noname -0.0216 17 C12 -2.3166 2.1688 -4.4939 C.2 1 noname 0.0327 18 C13 0.0675 4.2778 -0.5083 C.3 1 noname -0.0127 19 C14 -4.3342 3.5455 1.2963 C.2 1 noname -0.0178 20 C15 -5.2130 3.4168 -1.4298 C.2 1 noname -0.0031 21 C16 -5.6597 3.9337 0.9325 C.2 1 noname 0.0308 22 C17 -6.0972 3.8740 -0.4225 C.2 1 noname 0.0241 23 C18 -4.2716 2.4038 -5.4695 C.3 1 noname 0.1587 24 C19 -7.2307 3.2584 2.4132 C.3 1 noname 0.0424 25 C20 -7.3644 5.6389 -1.0518 C.3 1 noname 0.0424 26 H1 -0.9894 1.1052 -0.1392 H 1 noname 0.0521 27 H2 -2.1371 2.0309 1.5552 H 1 noname 0.0335 28 H3 -1.6767 3.6511 1.1490 H 1 noname 0.0335 29 H4 1.5624 1.2931 -0.6591 H 1 noname 0.0434 30 H5 2.1696 2.8908 -1.0019 H 1 noname 0.0434 31 H6 1.3170 1.2111 -2.9513 H 1 noname 0.0329 32 H7 1.3002 2.9397 -3.1337 H 1 noname 0.0329 33 H8 -0.2518 1.8692 -4.9015 H 1 noname 0.0654 34 H9 1.0333 4.7702 -0.3950 H 1 noname 0.0394 35 H10 -0.6520 4.7272 0.1762 H 1 noname 0.0394 36 H11 -0.2830 4.3970 -1.5335 H 1 noname 0.0394 37 H12 -4.0245 3.6025 2.2665 H 1 noname 0.0654 38 H13 -5.5255 3.3841 -2.4002 H 1 noname 0.0657 39 H14 -4.9099 1.6021 -5.8408 H 1 noname 0.0892 40 H15 -4.4772 3.3604 -5.9499 H 1 noname 0.0892 41 H16 -7.9185 3.6059 3.1841 H 1 noname 0.0535 42 H17 -7.7942 2.7778 1.6134 H 1 noname 0.0535 43 H18 -6.5316 2.5428 2.8459 H 1 noname 0.0535 44 H19 -8.3777 5.9445 -1.3124 H 1 noname 0.0535 45 H20 -7.0256 6.2058 -0.1847 H 1 noname 0.0535 46 H21 -6.6993 5.8307 -1.8938 H 1 noname 0.0535 @BOND 1 1 15 1 2 1 23 1 3 2 17 1 4 2 23 1 5 3 21 1 6 3 24 1 7 4 22 1 8 4 25 1 9 5 6 1 10 5 11 1 11 5 18 1 12 6 7 1 13 6 8 1 14 6 26 1 15 7 9 1 16 7 10 2 17 8 13 1 18 8 27 1 19 8 28 1 20 9 12 1 21 9 16 2 22 10 14 1 23 10 15 1 24 11 12 1 25 11 29 1 26 11 30 1 27 12 31 1 28 12 32 1 29 13 14 1 30 13 19 2 31 14 20 2 32 15 17 2 33 16 17 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 19 21 1 39 19 37 1 40 20 22 1 41 20 38 1 42 21 22 2 43 23 39 1 44 23 40 1 45 24 41 1 46 24 42 1 47 24 43 1 48 25 44 1 49 25 45 1 50 25 46 1 @SUBSTRUCTURE 1 noname 1