@MOLECULE 115928 54 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5409 1.1226 -2.1158 Cl 1 noname -0.0713 2 C1 2.3273 0.8545 -0.9751 C.2 1 noname 0.0351 3 C2 2.0679 1.7974 0.0658 C.2 1 noname 0.0289 4 C3 1.5238 -0.3199 -1.0143 C.2 1 noname 0.0134 5 C4 2.7575 3.0961 0.0678 C.2 1 noname 0.0262 6 C5 1.0899 1.6098 1.0894 C.2 1 noname -0.0009 7 C6 0.5040 -0.5457 -0.0255 C.2 1 noname -0.0048 8 O1 3.7773 3.2891 0.7645 O.2 1 noname -0.2928 9 N1 2.1914 4.1755 -0.7955 N.3 1 noname -0.0632 10 C7 0.2971 0.4329 1.0264 C.2 1 noname -0.0162 11 C8 -0.3119 -1.7427 -0.0490 C.2 1 noname 0.0475 12 C9 2.8265 5.4683 -0.3887 C.3 1 noname 0.0297 13 C10 0.7018 4.1876 -1.0794 C.3 1 noname 0.0297 14 N2 -1.5578 -1.5975 0.5173 N.2 1 noname -0.2227 15 C11 0.0592 -3.0382 -0.5658 C.2 1 noname 0.0402 16 C12 1.9548 6.2967 0.6164 C.3 1 noname 0.0600 17 C13 -0.1025 5.3540 -0.4265 C.3 1 noname 0.0600 18 C14 -2.4650 -2.6041 0.6635 C.2 1 noname 0.0454 19 C15 1.1891 -3.4037 -1.1549 C.1 1 noname -0.0101 20 C16 -0.8903 -4.0635 -0.4003 C.2 1 noname 0.0369 21 O2 0.5709 5.8496 0.7621 O.3 1 noname -0.3786 22 N3 -2.0913 -3.8300 0.1969 N.2 1 noname -0.2313 23 C17 2.2022 -3.7712 -1.6990 C.1 1 noname -0.0269 24 C18 -0.5807 -5.4073 -0.8798 C.3 1 noname 0.0467 25 C19 3.3259 -4.1604 -2.2995 C.2 1 noname -0.0258 26 C20 -0.6186 -6.3887 0.2934 C.3 1 noname -0.0597 27 C21 4.2502 -3.1849 -2.7875 C.2 1 noname 0.0129 28 C22 3.6407 -5.5492 -2.4690 C.2 1 noname -0.0243 29 N4 5.4022 -3.6434 -3.3993 N.2 1 noname -0.2633 30 C23 4.8355 -6.0000 -3.1035 C.2 1 noname -0.0315 31 C24 5.7111 -4.9775 -3.5658 C.2 1 noname 0.0173 32 N5 6.8560 -5.3169 -4.1737 N.3 1 noname -0.1209 33 H1 1.6904 -1.0504 -1.8059 H 1 noname 0.0645 34 H2 0.9537 2.3379 1.8890 H 1 noname 0.0631 35 H3 -0.4703 0.2808 1.7855 H 1 noname 0.0629 36 H4 3.7350 5.1835 0.1420 H 1 noname 0.0459 37 H5 2.8919 6.0533 -1.3061 H 1 noname 0.0459 38 H6 0.6238 4.3352 -2.1565 H 1 noname 0.0459 39 H7 0.3234 3.2714 -0.6260 H 1 noname 0.0459 40 H8 2.3871 6.1489 1.6061 H 1 noname 0.0580 41 H9 1.8669 7.3021 0.2046 H 1 noname 0.0580 42 H10 -0.0997 6.1904 -1.1255 H 1 noname 0.0580 43 H11 -1.0478 4.9455 -0.0693 H 1 noname 0.0580 44 H12 -3.4368 -2.4377 1.1284 H 1 noname 0.1061 45 H13 -1.3886 -5.6763 -1.5603 H 1 noname 0.0329 46 H14 0.4465 -5.3670 -1.2422 H 1 noname 0.0329 47 H15 -0.6063 -7.4101 -0.0868 H 1 noname 0.0234 48 H16 0.2513 -6.2275 0.9301 H 1 noname 0.0234 49 H17 -1.5277 -6.2275 0.8727 H 1 noname 0.0234 50 H18 4.0800 -2.1123 -2.6949 H 1 noname 0.0853 51 H19 2.9393 -6.2968 -2.0985 H 1 noname 0.0637 52 H20 5.0649 -7.0584 -3.2273 H 1 noname 0.0656 53 H21 7.0390 -6.2834 -4.4028 H 1 noname 0.1257 54 H22 7.5361 -4.6062 -4.4028 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 30 52 1 56 32 53 1 57 32 54 1 @SUBSTRUCTURE 1 noname 1