@MOLECULE 160807-49-8 32 35 1 SMALL USER_CHARGES @ATOM 1 C1 6.0473 -1.9936 0.1233 C.2 1 noname -0.0523 2 C2 6.2036 -0.7675 0.8080 C.2 1 noname -0.0507 3 C3 5.0860 0.0554 1.0671 C.2 1 noname -0.0410 4 C4 3.8229 -0.3733 0.6225 C.2 1 noname -0.0663 5 C5 3.6654 -1.5803 -0.0533 C.2 1 noname -0.0039 6 C6 4.7709 -2.4152 -0.3072 C.2 1 noname -0.0306 7 C7 2.3145 -1.7064 -0.3712 C.2 1 noname 0.0234 8 C8 1.6734 -0.5756 0.1706 C.2 1 noname -0.1105 9 N1 2.6191 0.2029 0.7371 N.3 1 noname -0.0669 10 C9 0.3200 -0.2610 0.2225 C.2 1 noname 0.0610 11 C10 -0.2539 0.9376 0.0689 C.2 1 noname 0.0298 12 C11 0.2777 2.1784 -0.2380 C.2 1 noname -0.0268 13 C12 -0.5751 3.3044 -0.2647 C.2 1 noname -0.0518 14 C13 -1.9508 3.1577 0.0187 C.2 1 noname -0.0460 15 C14 -2.4782 1.8808 0.3028 C.2 1 noname -0.0119 16 C15 -1.5965 0.7824 0.2974 C.2 1 noname 0.0342 17 N2 -1.8654 -0.4721 0.5367 N.2 1 noname -0.1571 18 C16 -0.7173 -1.1124 0.5312 C.2 1 noname 0.1332 19 O1 -0.6175 -2.3238 0.8313 O.2 1 noname -0.2560 20 N3 1.8148 -2.7360 -1.0939 N.3 1 noname -0.0300 21 O2 0.6604 -2.6937 -1.6933 O.3 1 noname -0.3349 22 H1 6.9179 -2.6190 -0.0742 H 1 noname 0.0622 23 H2 7.1938 -0.4540 1.1389 H 1 noname 0.0623 24 H3 5.1960 1.0007 1.5986 H 1 noname 0.0642 25 H4 4.6416 -3.3656 -0.8250 H 1 noname 0.0630 26 H5 2.4497 1.0925 1.1843 H 1 noname 0.1528 27 H6 1.3425 2.2666 -0.4535 H 1 noname 0.0629 28 H7 -0.1710 4.2880 -0.5044 H 1 noname 0.0622 29 H8 -2.6052 4.0294 0.0182 H 1 noname 0.0623 30 H9 -3.5377 1.7466 0.5204 H 1 noname 0.0645 31 H10 2.3388 -3.5938 -1.1927 H 1 noname 0.1610 32 H11 -0.0400 -2.6681 -1.0373 H 1 noname 0.2379 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 7 8 2 9 8 9 1 10 4 9 1 11 8 10 1 12 10 11 2 13 11 12 1 14 12 13 2 15 13 14 1 16 14 15 2 17 15 16 1 18 11 16 1 19 16 17 2 20 17 18 1 21 10 18 1 22 18 19 2 23 7 20 1 24 20 21 1 25 1 22 1 26 2 23 1 27 3 24 1 28 6 25 1 29 9 26 1 30 12 27 1 31 13 28 1 32 14 29 1 33 15 30 1 34 20 31 1 35 21 32 1 @SUBSTRUCTURE 1 noname 1