@MOLECULE 125477 64 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.8783 0.2328 7.0358 Cl 1 noname -0.0352 2 C1 -7.6423 0.5389 5.9293 C.2 1 noname 0.0422 3 N1 -6.8269 -0.4977 5.5241 N.2 1 noname -0.2190 4 C2 -7.4633 1.8580 5.4348 C.2 1 noname 0.0595 5 C3 -5.7913 -0.3507 4.6265 C.2 1 noname -0.0067 6 O1 -8.2497 2.8865 5.8170 O.3 1 noname -0.2608 7 C4 -6.3957 2.0182 4.5073 C.2 1 noname 0.0005 8 C5 -5.5557 0.9542 4.0906 C.2 1 noname 0.0114 9 C6 -7.6878 3.5122 6.9612 C.3 1 noname 0.0424 10 N2 -4.5405 1.0236 3.2163 N.3 1 noname 0.0167 11 C7 -3.7742 1.7965 2.3865 C.2 1 noname 0.0634 12 N3 -2.9666 0.8199 1.8910 N.2 1 noname -0.2453 13 C8 -3.6267 3.1798 1.9773 C.2 1 noname 0.0134 14 C9 -1.9605 1.0451 1.0219 C.2 1 noname 0.0182 15 C10 -4.4198 4.3566 2.2702 C.2 1 noname 0.0827 16 C11 -2.5038 3.3997 1.1228 C.2 1 noname 0.0039 17 C12 -1.6647 2.3630 0.6167 C.2 1 noname -0.0281 18 N4 -4.1473 5.5938 1.6983 N.2 1 noname -0.2172 19 N5 -5.4637 4.2977 3.1341 N.2 1 noname -0.2385 20 C13 -0.6061 2.6996 -0.3555 C.3 1 noname 0.0337 21 C14 -4.8695 6.7096 2.0025 C.2 1 noname 0.0964 22 C15 -6.2148 5.3959 3.4663 C.2 1 noname 0.0686 23 N6 -1.0631 2.6748 -1.8102 N.3 1 noname -0.2938 24 C16 0.7677 2.0166 -0.0159 C.3 1 noname -0.0453 25 N7 -5.8957 6.5865 2.8932 N.2 1 noname -0.2274 26 N8 -4.5798 7.8923 1.4432 N.3 1 noname -0.0771 27 C17 -7.3251 5.2894 4.4083 C.3 1 noname 0.0696 28 C18 -2.4762 3.2064 -2.1412 C.3 1 noname 0.0130 29 C19 0.0325 3.0746 -2.7808 C.3 1 noname 0.0130 30 C20 -2.6111 4.0164 -3.4778 C.3 1 noname 0.0290 31 C21 -0.1183 4.5589 -3.2290 C.3 1 noname 0.0290 32 N9 -1.4416 4.8627 -3.8351 N.3 1 noname 0.0110 33 S1 -1.8310 6.5288 -3.5661 S 1 noname -0.0613 34 O2 -1.8409 6.8252 -2.0041 O.2 1 noname -0.1932 35 O3 -0.7434 7.4481 -4.2732 O.2 1 noname -0.1932 36 C22 -3.4558 6.8839 -4.2546 C.3 1 noname 0.0604 37 H1 -5.1912 -1.2193 4.3552 H 1 noname 0.0857 38 H2 -6.2112 3.0097 4.0937 H 1 noname 0.0668 39 H3 -7.3444 2.7498 7.6604 H 1 noname 0.0535 40 H4 -6.8450 4.1336 6.6584 H 1 noname 0.0535 41 H5 -8.4426 4.1336 7.4431 H 1 noname 0.0535 42 H6 -4.2040 0.0732 3.1563 H 1 noname 0.1358 43 H7 -1.4008 0.1842 0.6564 H 1 noname 0.0843 44 H8 -2.2720 4.4260 0.8382 H 1 noname 0.0635 45 H9 -0.4609 3.7700 -0.2092 H 1 noname 0.0515 46 H10 0.8864 1.9575 1.0660 H 1 noname 0.0250 47 H11 0.7885 1.0123 -0.4390 H 1 noname 0.0250 48 H12 1.5810 2.6061 -0.4390 H 1 noname 0.0250 49 H13 -3.6211 8.1300 1.2324 H 1 noname 0.1273 50 H14 -5.3202 8.5461 1.2324 H 1 noname 0.1273 51 H15 -6.9414 5.3262 5.4279 H 1 noname 0.0312 52 H16 -8.0164 6.1172 4.2502 H 1 noname 0.0312 53 H17 -7.8465 4.3454 4.2502 H 1 noname 0.0312 54 H18 -3.0901 2.3156 -2.2739 H 1 noname 0.0444 55 H19 -2.7068 3.9134 -1.3443 H 1 noname 0.0444 56 H20 0.9657 3.0070 -2.2216 H 1 noname 0.0444 57 H21 -0.1166 2.4601 -3.6686 H 1 noname 0.0444 58 H22 -2.6693 3.2817 -4.2809 H 1 noname 0.0458 59 H23 -3.4243 4.7267 -3.3290 H 1 noname 0.0458 60 H24 -0.0751 5.1667 -2.3253 H 1 noname 0.0458 61 H25 0.6033 4.7209 -4.0298 H 1 noname 0.0458 62 H26 -4.1678 7.0395 -3.4440 H 1 noname 0.0440 63 H27 -3.4018 7.7831 -4.8683 H 1 noname 0.0440 64 H28 -3.7819 6.0441 -4.8683 H 1 noname 0.0440 @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 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 23 28 1 31 23 29 1 32 28 30 1 33 29 31 1 34 30 32 1 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 2 39 33 36 1 40 5 37 1 41 7 38 1 42 9 39 1 43 9 40 1 44 9 41 1 45 10 42 1 46 14 43 1 47 16 44 1 48 20 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 31 60 1 64 31 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1