@MOLECULE 111670 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3929 -1.5348 -2.3608 O.3 1 noname -0.3786 2 C1 -1.6037 -0.8689 -1.8741 C.3 1 noname 0.0599 3 C2 0.4310 -2.3739 -1.4900 C.3 1 noname 0.0599 4 C3 -1.6129 -0.5144 -0.3477 C.3 1 noname 0.0282 5 C4 0.0130 -2.4087 0.0096 C.3 1 noname 0.0282 6 N1 -0.5019 -1.1101 0.3692 N.3 1 noname -0.0869 7 C5 0.2038 -0.4198 1.3150 C.2 1 noname 0.0564 8 N2 1.3820 0.1485 0.8992 N.2 1 noname -0.2401 9 C6 -0.1889 -0.3694 2.6883 C.2 1 noname 0.0230 10 C7 2.2544 0.7416 1.7598 C.2 1 noname 0.0410 11 C8 -1.3154 -0.8647 3.1240 C.1 1 noname -0.0111 12 C9 0.7350 0.2433 3.5692 C.2 1 noname 0.0319 13 N3 1.9040 0.7601 3.0782 N.2 1 noname -0.2609 14 C10 -2.3499 -1.3157 3.5004 C.1 1 noname -0.0264 15 C11 0.4419 0.3238 4.9972 C.3 1 noname 0.0469 16 C12 -3.4617 -1.8012 3.9005 C.2 1 noname -0.0258 17 C13 0.9880 -0.9203 5.7008 C.3 1 noname -0.0597 18 C14 -4.4047 -2.2861 2.9492 C.2 1 noname 0.0130 19 C15 -3.7471 -1.8526 5.3030 C.2 1 noname -0.0243 20 N4 -5.5875 -2.7997 3.4327 N.2 1 noname -0.2633 21 C16 -4.9835 -2.3914 5.7752 C.2 1 noname -0.0315 22 C17 -5.8945 -2.8637 4.7870 C.2 1 noname 0.0173 23 N5 -7.0702 -3.3797 5.1704 N.3 1 noname -0.1209 24 H1 -1.6235 0.0761 -2.4169 H 1 noname 0.0580 25 H2 -2.3927 -1.6043 -2.0312 H 1 noname 0.0580 26 H3 0.2870 -3.3824 -1.8777 H 1 noname 0.0580 27 H4 1.4169 -1.9107 -1.5286 H 1 noname 0.0580 28 H5 -1.4536 0.5602 -0.2594 H 1 noname 0.0459 29 H6 -2.5003 -0.9716 0.0900 H 1 noname 0.0459 30 H7 -0.8250 -3.0977 0.1149 H 1 noname 0.0459 31 H8 0.9112 -2.5468 0.6115 H 1 noname 0.0459 32 H9 3.1887 1.1807 1.4100 H 1 noname 0.1062 33 H10 0.9988 1.1837 5.3695 H 1 noname 0.0329 34 H11 -0.6445 0.2998 5.0821 H 1 noname 0.0329 35 H12 0.9277 -0.7829 6.7805 H 1 noname 0.0234 36 H13 0.3977 -1.7897 5.4117 H 1 noname 0.0234 37 H14 2.0276 -1.0744 5.4117 H 1 noname 0.0234 38 H15 -4.2251 -2.2646 1.8744 H 1 noname 0.0853 39 H16 -3.0155 -1.4777 6.0187 H 1 noname 0.0637 40 H17 -5.2204 -2.4398 6.8380 H 1 noname 0.0656 41 H18 -7.8648 -2.7732 5.3149 H 1 noname 0.1257 42 H19 -7.1618 -4.3751 5.3149 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 11 14 3 15 12 15 1 16 12 13 1 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 2 24 1 27 2 25 1 28 3 26 1 29 3 27 1 30 4 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 10 32 1 35 15 33 1 36 15 34 1 37 17 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 21 40 1 43 23 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1