@MOLECULE DB00981 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -5.0703 -2.9539 -1.1944 O.2 1 noname -0.2498 2 C1 -4.2413 -2.0299 -1.0478 C.2 1 noname 0.0612 3 O2 -4.0913 -1.0982 -2.0132 O.3 1 noname -0.1553 4 N1 -3.5015 -1.9642 0.0675 N.3 1 noname -0.0373 5 C2 -3.1959 -0.1003 -1.8548 C.2 1 noname -0.0236 6 C3 -3.1554 -3.1459 0.7546 C.3 1 noname -0.0065 7 C4 -2.8940 0.3701 -0.5357 C.2 1 noname -0.0150 8 C5 -2.5697 0.4646 -3.0021 C.2 1 noname -0.0213 9 C6 -1.9249 1.4178 -0.4076 C.2 1 noname -0.0428 10 C7 -1.5942 1.5043 -2.8787 C.2 1 noname -0.0507 11 C8 -1.2823 1.9289 -1.5599 C.2 1 noname -0.0289 12 C9 -1.4963 2.1973 0.7944 C.3 1 noname 0.0425 13 N2 -0.4155 2.8987 -1.2108 N.3 1 noname -0.1254 14 C10 -0.5761 3.2538 0.1580 C.3 1 noname 0.0758 15 C11 -2.6035 3.0165 1.4587 C.3 1 noname -0.0280 16 C12 -0.7147 1.4334 1.8807 C.3 1 noname -0.0526 17 C13 0.9036 2.4508 -1.4285 C.3 1 noname -0.0068 18 N3 -1.2313 4.5669 0.2606 N.3 1 noname -0.2898 19 C14 -2.5883 4.3792 0.7771 C.3 1 noname 0.0004 20 C15 -0.4747 5.4189 1.1765 C.3 1 noname -0.0118 21 H1 -3.2127 -1.0489 0.3819 H 1 noname 0.1331 22 H2 -3.2069 -2.9698 1.8290 H 1 noname 0.0397 23 H3 -3.8499 -3.9408 0.4829 H 1 noname 0.0397 24 H4 -2.1417 -3.4404 0.4829 H 1 noname 0.0397 25 H5 -3.3847 -0.0544 0.3401 H 1 noname 0.0654 26 H6 -2.8415 0.0951 -3.9909 H 1 noname 0.0650 27 H7 -1.1117 1.9514 -3.7478 H 1 noname 0.0640 28 H8 0.4177 3.3230 0.6005 H 1 noname 0.0652 29 H9 -3.5541 2.5411 1.2169 H 1 noname 0.0289 30 H10 -2.3198 3.1690 2.5000 H 1 noname 0.0289 31 H11 -1.0485 1.7596 2.8657 H 1 noname 0.0240 32 H12 -0.8934 0.3636 1.7724 H 1 noname 0.0240 33 H13 0.3507 1.6365 1.7724 H 1 noname 0.0240 34 H14 1.3938 2.2844 -0.4693 H 1 noname 0.0398 35 H15 0.8822 1.5182 -1.9923 H 1 noname 0.0398 36 H16 1.4545 3.2036 -1.9923 H 1 noname 0.0398 37 H17 -3.2505 4.3324 -0.0874 H 1 noname 0.0431 38 H18 -2.7425 5.1412 1.5411 H 1 noname 0.0431 39 H19 -0.7142 5.1492 2.2051 H 1 noname 0.0394 40 H20 0.5925 5.2804 1.0037 H 1 noname 0.0394 41 H21 -0.7384 6.4623 1.0037 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 9 12 1 12 10 11 1 13 11 13 1 14 12 14 1 15 12 15 1 16 12 16 1 17 13 17 1 18 13 14 1 19 14 18 1 20 15 19 1 21 18 20 1 22 18 19 1 23 4 21 1 24 6 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 14 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 @SUBSTRUCTURE 1 noname 1