@MOLECULE DB06144 57 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 -9.6057 1.3329 0.9220 Cl 1 noname -0.0833 2 C1 -8.3054 1.2412 -0.1489 C.2 1 noname -0.0047 3 C2 -7.2370 2.1731 -0.0268 C.2 1 noname -0.0052 4 C3 -8.3018 0.2327 -1.1546 C.2 1 noname -0.0162 5 C4 -6.1617 2.0358 -0.9645 C.2 1 noname -0.0198 6 C5 -7.2120 0.1116 -2.0664 C.2 1 noname -0.0302 7 C6 -6.1145 1.0218 -1.9613 C.2 1 noname -0.0757 8 C7 -5.0162 2.7957 -1.1227 C.2 1 noname -0.0281 9 N1 -4.9501 1.1189 -2.6929 N.3 1 noname -0.0628 10 C8 -4.2925 2.1743 -2.1486 C.2 1 noname -0.1111 11 C9 -4.6787 4.0201 -0.3644 C.3 1 noname 0.0250 12 C10 -4.4768 0.3570 -3.8042 C.2 1 noname -0.0255 13 C11 -4.1261 3.5796 1.0299 C.3 1 noname -0.0334 14 C12 -3.8993 5.1071 -1.1813 C.3 1 noname -0.0334 15 C13 -3.2064 0.6039 -4.4752 C.2 1 noname -0.0392 16 C14 -5.2887 -0.7174 -4.3238 C.2 1 noname -0.0392 17 C15 -2.9561 4.4641 1.5179 C.3 1 noname -0.0012 18 C16 -2.3662 4.9593 -0.9496 C.3 1 noname -0.0012 19 C17 -2.7734 -0.1836 -5.5935 C.2 1 noname -0.0087 20 C18 -4.8927 -1.5238 -5.4344 C.2 1 noname -0.0087 21 N2 -1.9146 4.6484 0.4520 N.3 1 noname -0.3019 22 C19 -3.6358 -1.2341 -6.0425 C.2 1 noname -0.0066 23 C20 -1.2045 5.9022 0.7427 C.3 1 noname 0.0116 24 F1 -3.2548 -1.9590 -7.0535 F 1 noname -0.1699 25 C21 -0.1847 5.9509 1.9048 C.3 1 noname 0.0199 26 N3 0.5389 7.2271 2.1805 N.3 1 noname -0.0612 27 C22 0.6718 7.3759 3.6382 C.2 1 noname -0.0353 28 C23 -0.0745 8.4977 1.7355 C.3 1 noname 0.0202 29 O1 1.3256 6.6021 4.3705 O.2 1 noname -0.2920 30 N4 -0.0700 8.5621 4.1249 N.3 1 noname -0.0708 31 C24 -0.8447 9.0099 2.9690 C.3 1 noname 0.0173 32 H1 -7.2421 2.9473 0.7404 H 1 noname 0.0645 33 H2 -9.1441 -0.4553 -1.2275 H 1 noname 0.0638 34 H3 -7.2178 -0.6645 -2.8317 H 1 noname 0.0643 35 H4 -3.3057 2.4843 -2.4925 H 1 noname 0.0798 36 H5 -5.6098 4.5610 -0.1951 H 1 noname 0.0353 37 H6 -4.9356 3.7370 1.7427 H 1 noname 0.0286 38 H7 -3.7080 2.5826 0.8915 H 1 noname 0.0286 39 H8 -4.0752 4.8932 -2.2355 H 1 noname 0.0286 40 H9 -4.1832 6.0744 -0.7667 H 1 noname 0.0286 41 H10 -2.5563 1.4070 -4.1280 H 1 noname 0.0643 42 H11 -6.2489 -0.9303 -3.8539 H 1 noname 0.0643 43 H12 -3.3674 5.4561 1.7044 H 1 noname 0.0430 44 H13 -2.4628 3.9185 2.3223 H 1 noname 0.0430 45 H14 -2.0593 4.0911 -1.5329 H 1 noname 0.0430 46 H15 -1.9372 5.9383 -1.1627 H 1 noname 0.0430 47 H16 -1.8204 0.0099 -6.0859 H 1 noname 0.0653 48 H17 -5.5261 -2.3303 -5.8040 H 1 noname 0.0653 49 H18 -0.6267 6.0821 -0.1639 H 1 noname 0.0444 50 H19 -2.0045 6.5870 1.0240 H 1 noname 0.0444 51 H20 -0.7671 5.7790 2.8100 H 1 noname 0.0449 52 H21 0.6071 5.2556 1.6259 H 1 noname 0.0449 53 H22 0.7394 9.1914 1.5248 H 1 noname 0.0449 54 H23 -0.7960 8.2512 0.9565 H 1 noname 0.0449 55 H24 -0.0516 8.9762 5.0460 H 1 noname 0.1324 56 H25 -0.8099 10.0994 2.9697 H 1 noname 0.0446 57 H26 -1.8044 8.4953 3.0148 H 1 noname 0.0446 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 9 10 1 14 11 13 1 15 11 14 1 16 12 15 2 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 2 22 17 21 1 23 18 21 1 24 19 22 2 25 20 22 1 26 21 23 1 27 22 24 1 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 27 29 2 33 27 30 1 34 28 31 1 35 30 31 1 36 3 32 1 37 4 33 1 38 6 34 1 39 10 35 1 40 11 36 1 41 13 37 1 42 13 38 1 43 14 39 1 44 14 40 1 45 15 41 1 46 16 42 1 47 17 43 1 48 17 44 1 49 18 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 23 49 1 54 23 50 1 55 25 51 1 56 25 52 1 57 28 53 1 58 28 54 1 59 30 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1