@MOLECULE DB04667 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -2.5727 0.7338 -1.0544 O.2 1 noname -0.3030 2 C1 -1.6355 1.3303 -1.6273 C.2 1 noname 0.0664 3 C2 -1.7002 2.7330 -2.0584 C.2 1 noname 0.0248 4 C3 -0.3513 0.7125 -1.9445 C.2 1 noname 0.0248 5 C4 -0.6488 3.3712 -2.5981 C.2 1 noname -0.0211 6 C5 0.6622 1.4202 -2.4821 C.2 1 noname -0.0211 7 C6 0.5591 2.7562 -2.7593 C.2 1 noname -0.0244 8 C7 1.5957 3.5130 -3.1328 C.2 1 noname 0.0146 9 C8 2.9369 3.1978 -3.2174 C.2 1 noname 0.0507 10 N1 3.8028 3.9264 -3.9226 N.2 1 noname -0.2119 11 C9 3.6362 2.1927 -2.5449 C.2 1 noname -0.0153 12 C10 5.0011 3.3864 -3.6793 C.2 1 noname -0.0412 13 O2 3.1070 1.2469 -1.7400 O.3 1 noname -0.2652 14 N2 4.9258 2.3449 -2.8490 N.3 1 noname -0.0190 15 C11 6.2588 3.8473 -4.2425 C.3 1 noname 0.0666 16 C12 5.9998 1.5587 -2.3838 C.3 1 noname 0.0584 17 N3 6.2639 3.7167 -5.7036 N.3 1 noname -0.3212 18 C13 6.5325 5.3372 -3.9403 C.3 1 noname 0.0363 19 C14 6.5242 2.1332 -1.1483 C.2 1 noname -0.0626 20 C15 7.9503 5.7638 -4.0160 C.2 1 noname -0.0703 21 O3 7.7155 2.5069 -1.0891 O.2 1 noname -0.4752 22 O4 5.7223 2.2610 -0.0698 O.3 1 noname -0.4752 23 N4 8.3090 7.0427 -3.8925 N.3 1 noname -0.0522 24 C16 9.1201 5.0217 -4.1560 C.2 1 noname 0.0047 25 C17 9.6291 7.1072 -3.9737 C.2 1 noname -0.0606 26 N5 10.1309 5.8784 -4.1460 N.2 1 noname -0.2461 27 H1 -2.5965 3.3470 -1.9712 H 1 noname 0.0663 28 H2 -0.1361 -0.3416 -1.7692 H 1 noname 0.0663 29 H3 -0.7782 4.4073 -2.9110 H 1 noname 0.0630 30 H4 1.5931 0.8963 -2.6992 H 1 noname 0.0630 31 H5 1.3073 4.5280 -3.4064 H 1 noname 0.0653 32 H6 3.2451 1.4937 -0.8226 H 1 noname 0.2197 33 H7 6.9915 3.1749 -3.7964 H 1 noname 0.0548 34 H8 5.5781 0.5845 -2.1365 H 1 noname 0.0458 35 H9 6.7830 1.6380 -3.1378 H 1 noname 0.0458 36 H10 5.3910 3.6717 -6.2097 H 1 noname 0.1191 37 H11 7.1404 3.6717 -6.2035 H 1 noname 0.1191 38 H12 6.0336 5.9035 -4.7268 H 1 noname 0.0350 39 H13 6.2551 5.4919 -2.8976 H 1 noname 0.0350 40 H14 7.6874 7.8277 -3.7601 H 1 noname 0.1534 41 H15 9.2275 3.9417 -4.2573 H 1 noname 0.0856 42 H16 10.2109 8.0267 -3.9089 H 1 noname 0.1013 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 6 7 1 8 7 8 2 9 8 9 1 10 9 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 20 24 2 26 23 25 1 27 24 26 1 28 25 26 2 29 3 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 8 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 23 40 1 43 24 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1