@MOLECULE 138177 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.2341 -7.0894 -3.0187 Cl 1 noname -0.0364 2 C1 -0.5087 -5.7989 -2.2098 C.2 1 noname 0.0520 3 N1 0.8436 -5.8392 -1.9538 N.2 1 noname -0.2209 4 C2 -1.3066 -4.6942 -1.8076 C.2 1 noname 0.0424 5 C3 1.5180 -4.8338 -1.3018 C.2 1 noname 0.0013 6 N2 -2.6239 -4.6332 -2.0454 N.3 1 noname 0.0968 7 C4 -0.6033 -3.6583 -1.1340 C.2 1 noname -0.0059 8 C5 0.8130 -3.6554 -0.8434 C.2 1 noname -0.0054 9 S1 -2.8910 -3.8979 -3.5321 S 1 noname -0.0402 10 C6 1.4751 -2.5458 -0.1394 C.2 1 noname -0.0201 11 O1 -4.4507 -3.6655 -3.7358 O.2 1 noname -0.1907 12 O2 -2.1367 -2.4989 -3.5747 O.2 1 noname -0.1907 13 C7 -2.2656 -4.9570 -4.8463 C.3 1 noname 0.0605 14 C8 0.7649 -1.3665 0.3034 C.2 1 noname -0.0546 15 C9 2.8878 -2.5636 0.1481 C.2 1 noname 0.0142 16 N3 1.4474 -0.3581 0.9539 N.3 1 noname -0.0737 17 C10 3.6021 -1.5457 0.8317 C.2 1 noname 0.0126 18 C11 2.7889 -0.4481 1.2277 C.2 1 noname 0.0246 19 C12 1.0344 0.8552 1.4049 C.2 1 noname -0.0416 20 N4 3.1973 0.6376 1.8938 N.2 1 noname -0.2176 21 C13 -0.3191 1.4404 1.1682 C.2 1 noname 0.0264 22 C14 2.1277 1.4539 2.0300 C.2 1 noname 0.0483 23 O3 -1.0740 0.8113 0.3956 O.2 1 noname -0.2864 24 N5 -0.8596 2.6881 1.7536 N.3 1 noname -0.0574 25 C15 -2.3098 2.6822 2.0868 C.3 1 noname 0.0298 26 C16 -0.0626 3.8783 2.1262 C.3 1 noname 0.0298 27 C17 -2.4133 2.6923 3.6323 C.3 1 noname 0.0600 28 C18 -0.1048 3.7925 3.6796 C.3 1 noname 0.0600 29 O4 -1.4254 3.5643 4.2765 O.3 1 noname -0.3786 30 H1 2.5892 -4.9682 -1.1513 H 1 noname 0.0846 31 H2 -3.2246 -5.0189 -1.3310 H 1 noname 0.1503 32 H3 -1.1956 -2.8003 -0.8159 H 1 noname 0.0647 33 H4 -2.3992 -6.0017 -4.5656 H 1 noname 0.0440 34 H5 -2.8130 -4.7553 -5.7671 H 1 noname 0.0440 35 H6 -1.2058 -4.7553 -5.0021 H 1 noname 0.0440 36 H7 -0.3054 -1.2352 0.1439 H 1 noname 0.0802 37 H8 3.4687 -3.4250 -0.1814 H 1 noname 0.0630 38 H9 4.6718 -1.6017 1.0331 H 1 noname 0.0659 39 H10 2.1438 2.4137 2.5464 H 1 noname 0.0862 40 H11 -2.7201 3.6214 1.7156 H 1 noname 0.0459 41 H12 -2.7095 1.7335 1.7287 H 1 noname 0.0459 42 H13 0.9597 3.7150 1.7852 H 1 noname 0.0459 43 H14 -0.6111 4.7621 1.8005 H 1 noname 0.0459 44 H15 -3.3794 3.1302 3.8833 H 1 noname 0.0580 45 H16 -2.1651 1.6875 3.9741 H 1 noname 0.0580 46 H17 0.4694 2.9085 3.9570 H 1 noname 0.0580 47 H18 0.1904 4.7732 4.0525 H 1 noname 0.0580 @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 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 1 20 17 18 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 22 1 25 21 23 2 26 21 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 13 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 17 38 1 42 22 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1