@MOLECULE 111665 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3541 -1.6401 -2.6657 S.2 1 noname 0.1519 2 O1 0.4475 -0.4980 -3.4613 O.2 1 noname -0.3148 3 C1 -1.8199 -0.8509 -1.8320 C.3 1 noname 0.0245 4 C2 0.7871 -2.3367 -1.3702 C.3 1 noname 0.0245 5 C3 -1.5111 -0.3844 -0.3845 C.3 1 noname 0.0112 6 C4 0.0727 -2.3549 0.0025 C.3 1 noname 0.0112 7 N1 -0.4568 -1.0564 0.3455 N.3 1 noname -0.1403 8 C5 0.2147 -0.4012 1.3241 C.2 1 noname 0.0602 9 N2 1.3935 0.1694 0.9238 N.2 1 noname -0.2394 10 C6 -0.2019 -0.3842 2.6913 C.2 1 noname 0.0236 11 C7 2.2607 0.7435 1.7971 C.2 1 noname 0.0416 12 C8 -1.3281 -0.9041 3.1068 C.1 1 noname -0.0096 13 C9 0.7159 0.2195 3.5830 C.2 1 noname 0.0327 14 N3 1.8891 0.7420 3.1102 N.2 1 noname -0.2635 15 C10 -2.3615 -1.3771 3.4675 C.1 1 noname -0.0258 16 C11 0.4111 0.2850 5.0094 C.3 1 noname 0.0472 17 C12 -3.4695 -1.8842 3.8486 C.2 1 noname -0.0258 18 C13 0.9515 -0.9663 5.7044 C.3 1 noname -0.0597 19 C14 -4.3944 -2.3733 2.8791 C.2 1 noname 0.0130 20 C15 -3.7709 -1.9563 5.2488 C.2 1 noname -0.0242 21 N4 -5.5756 -2.9111 3.3454 N.2 1 noname -0.2633 22 C16 -5.0055 -2.5202 5.7014 C.2 1 noname -0.0315 23 C17 -5.8975 -2.9955 4.6955 C.2 1 noname 0.0174 24 N5 -7.0695 -3.5342 5.0586 N.3 1 noname -0.1209 25 H1 -2.0604 0.0850 -2.3364 H 1 noname 0.0367 26 H2 -2.5947 -1.6020 -1.6787 H 1 noname 0.0367 27 H3 0.9739 -3.3914 -1.5719 H 1 noname 0.0367 28 H4 1.6233 -1.6559 -1.2109 H 1 noname 0.0367 29 H5 -1.1479 0.6402 -0.4643 H 1 noname 0.0512 30 H6 -2.4024 -0.6024 0.2038 H 1 noname 0.0512 31 H7 -0.8005 -3.0007 -0.0901 H 1 noname 0.0512 32 H8 0.8261 -2.5626 0.7623 H 1 noname 0.0512 33 H9 3.2016 1.1807 1.4630 H 1 noname 0.1062 34 H10 0.9648 1.1410 5.3952 H 1 noname 0.0329 35 H11 -0.6760 0.2601 5.0850 H 1 noname 0.0329 36 H12 0.8947 -0.8349 6.7850 H 1 noname 0.0234 37 H13 0.3553 -1.8306 5.4117 H 1 noname 0.0234 38 H14 1.9894 -1.1249 5.4117 H 1 noname 0.0234 39 H15 -4.2030 -2.3368 1.8067 H 1 noname 0.0853 40 H16 -3.0535 -1.5782 5.9771 H 1 noname 0.0637 41 H17 -5.2543 -2.5846 6.7607 H 1 noname 0.0656 42 H18 -7.8765 -2.9425 5.1954 H 1 noname 0.1257 43 H19 -7.1459 -4.5320 5.1954 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 12 15 3 16 13 16 1 17 13 14 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 3 25 1 28 3 26 1 29 4 27 1 30 4 28 1 31 5 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 11 33 1 36 16 34 1 37 16 35 1 38 18 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1