@MOLECULE DB01565 42 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.0420 2.2027 0.5823 O.3 1 noname -0.2594 2 C1 2.8299 3.2163 0.1304 C.2 1 noname 0.0241 3 C2 2.1088 1.1769 -0.4576 C.3 1 noname 0.1003 4 C3 3.0268 4.5208 0.6713 C.2 1 noname 0.0179 5 C4 3.4368 2.8938 -1.0870 C.2 1 noname -0.0152 6 C5 3.3989 1.4560 -1.2953 C.3 1 noname 0.0547 7 C6 0.7924 1.0798 -1.3100 C.3 1 noname 0.0817 8 O2 2.6029 4.8041 1.9213 O.3 1 noname -0.2767 9 C7 3.6766 5.5343 -0.1139 C.2 1 noname -0.0290 10 C8 4.0618 3.8582 -1.9279 C.2 1 noname -0.0565 11 C9 3.4255 1.0802 -2.8263 C.3 1 noname -0.0128 12 C10 4.6369 0.7280 -0.6497 C.3 1 noname -0.0276 13 O3 0.2367 2.3604 -1.6043 O.3 1 noname -0.3902 14 C11 1.0184 0.3418 -2.6608 C.3 1 noname -0.0240 15 C12 4.1458 5.1982 -1.4314 C.2 1 noname -0.0640 16 C13 4.6571 3.4082 -3.2139 C.3 1 noname 0.0160 17 C14 4.6499 1.8433 -3.4593 C.3 1 noname 0.0171 18 C15 2.0666 1.0608 -3.5569 C.3 1 noname -0.0454 19 C16 5.9867 1.0725 -1.3609 C.3 1 noname -0.0008 20 N1 5.8521 1.1575 -2.8592 N.3 1 noname -0.3026 21 C17 7.0726 1.7285 -3.4265 C.3 1 noname -0.0130 22 H1 2.1827 0.2194 0.0579 H 1 noname 0.0645 23 H2 0.0341 0.5881 -0.7008 H 1 noname 0.0628 24 H3 2.4414 3.9864 2.3975 H 1 noname 0.2183 25 H4 3.8112 6.5405 0.2829 H 1 noname 0.0651 26 H5 3.5790 0.0129 -2.9860 H 1 noname 0.0329 27 H6 4.7247 1.1200 0.3636 H 1 noname 0.0290 28 H7 4.4789 -0.3386 -0.8096 H 1 noname 0.0290 29 H8 0.0377 2.8189 -0.7847 H 1 noname 0.2105 30 H9 1.4482 -0.6277 -2.4091 H 1 noname 0.0294 31 H10 0.0717 0.3954 -3.1984 H 1 noname 0.0294 32 H11 4.5734 5.9743 -2.0662 H 1 noname 0.0626 33 H12 4.0124 3.8478 -3.9750 H 1 noname 0.0332 34 H13 5.7023 3.7098 -3.1446 H 1 noname 0.0332 35 H14 4.6608 1.7582 -4.5459 H 1 noname 0.0473 36 H15 1.7465 2.0984 -3.6518 H 1 noname 0.0271 37 H16 2.1982 0.4474 -4.4482 H 1 noname 0.0271 38 H17 6.2645 2.0760 -1.0386 H 1 noname 0.0430 39 H18 6.6606 0.2354 -1.1785 H 1 noname 0.0430 40 H19 7.7371 2.0394 -2.6204 H 1 noname 0.0394 41 H20 7.5724 0.9798 -4.0411 H 1 noname 0.0394 42 H21 6.8181 2.5920 -4.0411 H 1 noname 0.0394 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 9 15 2 16 10 16 1 17 10 15 1 18 11 17 1 19 11 18 1 20 12 19 1 21 14 18 1 22 16 17 1 23 17 20 1 24 19 20 1 25 20 21 1 26 3 22 1 27 7 23 1 28 8 24 1 29 9 25 1 30 11 26 1 31 12 27 1 32 12 28 1 33 13 29 1 34 14 30 1 35 14 31 1 36 15 32 1 37 16 33 1 38 16 34 1 39 17 35 1 40 18 36 1 41 18 37 1 42 19 38 1 43 19 39 1 44 21 40 1 45 21 41 1 46 21 42 1 @SUBSTRUCTURE 1 noname 1