@MOLECULE 50338273 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 0.3116 0.3030 0.5293 S.3 1 noname -0.1811 2 C1 1.4127 -0.3225 -0.7076 C.2 1 noname 0.1118 3 C2 -1.0812 0.8694 -0.3999 C.2 1 noname 0.0310 4 N1 2.6257 -0.8771 -0.5788 N.3 1 noname -0.1081 5 C3 0.6564 -0.0732 -1.8579 C.2 1 noname 0.0733 6 C4 -0.6119 0.5347 -1.6826 C.2 1 noname 0.0505 7 C5 3.4235 -0.5156 0.4353 C.2 1 noname 0.1357 8 C6 1.1295 -0.4079 -3.1213 C.2 1 noname 0.1089 9 C7 -1.3469 0.7847 -2.7153 C.1 1 noname -0.0381 10 O1 3.0361 0.3390 1.2612 O.2 1 noname -0.2738 11 C8 4.7451 -1.1199 0.5756 C.3 1 noname 0.0467 12 O2 2.3584 -0.4029 -3.3500 O.2 1 noname -0.2537 13 O3 0.2619 -0.7385 -4.1013 O.3 1 noname -0.2047 14 C9 -2.0262 1.0157 -3.6697 C.1 1 noname -0.0905 15 C10 5.4125 -0.5636 1.7490 C.2 1 noname -0.0624 16 C11 0.7453 -1.0805 -5.3920 C.3 1 noname 0.0539 17 C12 6.6915 -0.9894 2.0882 C.2 1 noname -0.0452 18 C13 4.7690 0.3918 2.5268 C.2 1 noname -0.0452 19 C14 -0.4351 -1.4107 -6.3077 C.3 1 noname -0.0409 20 C15 7.3269 -0.4598 3.2053 C.2 1 noname -0.0290 21 C16 5.4044 0.9214 3.6439 C.2 1 noname -0.0290 22 C17 6.6833 0.4956 3.9831 C.2 1 noname -0.0002 23 O4 7.3004 1.0100 5.0680 O.3 1 noname -0.2774 24 C18 6.9925 0.2197 6.2069 C.3 1 noname 0.0423 25 H1 -2.0483 1.3374 -0.2164 H 1 noname 0.0753 26 H2 2.9387 -1.5677 -1.2462 H 1 noname 0.1379 27 H3 4.5869 -2.1795 0.7765 H 1 noname 0.0411 28 H4 5.3263 -0.8107 -0.2931 H 1 noname 0.0411 29 H5 -2.3482 0.0778 -4.1221 H 1 noname 0.1241 30 H6 1.2249 -0.1782 -5.7713 H 1 noname 0.0570 31 H7 1.3290 -1.9904 -5.2522 H 1 noname 0.0570 32 H8 7.1961 -1.7387 1.4782 H 1 noname 0.0626 33 H9 3.7660 0.7257 2.2608 H 1 noname 0.0626 34 H10 -1.3078 -1.6547 -5.7019 H 1 noname 0.0254 35 H11 -0.6590 -0.5491 -6.9368 H 1 noname 0.0254 36 H12 -0.1796 -2.2633 -6.9368 H 1 noname 0.0254 37 H13 8.3298 -0.7937 3.4713 H 1 noname 0.0650 38 H14 4.8997 1.6707 4.2539 H 1 noname 0.0650 39 H15 7.0630 -0.8363 5.9462 H 1 noname 0.0535 40 H16 7.6981 0.4444 7.0067 H 1 noname 0.0535 41 H17 5.9799 0.4444 6.5420 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 10 2 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 3 15 11 15 1 16 13 16 1 17 15 17 2 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 2 22 20 22 2 23 21 22 1 24 22 23 1 25 23 24 1 26 3 25 1 27 4 26 1 28 11 27 1 29 11 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 21 38 1 40 24 39 1 41 24 40 1 42 24 41 1 @SUBSTRUCTURE 1 noname 1