@MOLECULE DB04442 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 2.3537 4.0236 -0.0149 O.3 1 noname -0.2474 2 C1 3.3400 3.1020 -0.0331 C.2 1 noname 0.0794 3 N1 4.6599 3.4765 -0.0525 N.2 1 noname -0.2219 4 C2 3.0438 1.7021 -0.0329 C.2 1 noname 0.0354 5 C3 5.7040 2.5672 -0.0709 C.2 1 noname 0.0062 6 C4 1.7199 1.2704 -0.0154 C.2 1 noname -0.0209 7 C5 4.1130 0.7448 -0.0509 C.2 1 noname -0.0082 8 C6 5.4743 1.1616 -0.0708 C.2 1 noname -0.0334 9 N2 1.3392 -0.0196 -0.0160 N.2 1 noname -0.2140 10 N3 0.6623 2.1051 0.0133 N.3 1 noname -0.0247 11 C7 0.0050 -0.0119 0.0121 C.2 1 noname 0.0214 12 C8 -0.4190 1.3282 0.0648 C.2 1 noname -0.0498 13 C9 -0.9098 -1.1009 0.0167 C.2 1 noname 0.0262 14 C10 -1.7924 1.6845 0.1854 C.2 1 noname -0.0228 15 C11 -2.2943 -0.7610 0.1130 C.2 1 noname 0.0074 16 C12 -2.7252 0.6032 0.2090 C.2 1 noname -0.0101 17 C13 -3.2241 -1.7536 0.1136 C.2 1 noname 0.0024 18 N4 -4.4633 -1.4662 0.1989 N.2 1 noname 0.1640 19 N5 -2.8464 -3.0049 0.0265 N.3 1 noname -0.1007 20 H1 2.1289 4.2337 0.8945 H 1 noname 0.2199 21 H2 6.7196 2.9628 -0.0856 H 1 noname 0.0840 22 H3 3.8864 -0.3214 -0.0494 H 1 noname 0.0632 23 H4 6.2950 0.4444 -0.0851 H 1 noname 0.0639 24 H5 0.6770 3.1149 -0.0009 H 1 noname 0.1543 25 H6 -0.5700 -2.1344 -0.0496 H 1 noname 0.0655 26 H7 -2.1112 2.7245 0.2557 H 1 noname 0.0643 27 H8 -3.7886 0.8239 0.3021 H 1 noname 0.0632 28 H9 -4.7566 -0.5003 0.2327 H 1 noname 0.2870 29 H10 -5.1518 -2.2044 0.2327 H 1 noname 0.2870 30 H11 -3.5382 -3.7401 -0.0070 H 1 noname 0.1297 31 H12 -1.8634 -3.2346 -0.0070 H 1 noname 0.1297 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 10 12 1 13 11 13 1 14 11 12 2 15 12 14 1 16 13 15 2 17 14 16 2 18 15 17 1 19 15 16 1 20 17 18 2 21 17 19 1 22 1 20 1 23 5 21 1 24 7 22 1 25 8 23 1 26 10 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 18 28 1 31 18 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1