@MOLECULE 125352 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.7369 3.1557 1.0437 Cl 1 noname -0.0742 2 C1 -0.5075 1.5825 0.4793 C.2 1 noname 0.0087 3 C2 -0.5988 1.3119 -0.8810 C.2 1 noname -0.0132 4 C3 -0.2271 0.5569 1.3746 C.2 1 noname -0.0178 5 N1 -0.8691 2.3006 -1.7442 N.3 1 noname -0.1370 6 C4 -0.4098 0.0157 -1.3460 C.2 1 noname -0.0282 7 C5 -0.0380 -0.7393 0.9096 C.2 1 noname -0.0223 8 C6 -1.5313 2.0371 -2.8789 C.2 1 noname 0.1277 9 C7 -0.1294 -1.0099 -0.4507 C.2 1 noname -0.0473 10 N2 0.2323 -1.7280 1.7728 N.3 1 noname 0.0067 11 O1 -1.7835 2.9594 -3.6840 O.2 1 noname -0.2772 12 C8 -1.9583 0.6726 -3.1748 C.3 1 noname 0.0098 13 C9 0.3736 -2.8797 1.1026 C.2 1 noname 0.0540 14 N3 1.3405 -3.0286 0.1382 N.2 1 noname -0.2516 15 C10 -0.4778 -4.0013 1.3653 C.2 1 noname 0.0015 16 C11 1.5218 -4.2011 -0.5814 C.2 1 noname 0.0041 17 C12 -1.4829 -3.9066 2.3353 C.2 1 noname 0.0642 18 C13 -0.2910 -5.2217 0.6283 C.2 1 noname -0.0147 19 C14 0.7108 -5.3482 -0.3690 C.2 1 noname -0.0455 20 N4 -1.3230 -3.0819 3.4129 N.2 1 noname -0.2503 21 C15 -2.6856 -4.6323 2.2205 C.2 1 noname 0.0370 22 C16 -2.2660 -2.9320 4.3885 C.2 1 noname 0.0550 23 N5 -3.1606 -5.4589 1.2852 N.2 1 noname -0.2203 24 C17 -3.6164 -4.5005 3.2358 C.2 1 noname 0.1148 25 N6 -3.4173 -3.6579 4.2868 N.2 1 noname -0.2294 26 C18 -2.0493 -2.0211 5.5087 C.3 1 noname 0.0663 27 C19 -4.3588 -5.8667 1.7309 C.2 1 noname -0.0476 28 N7 -4.6422 -5.3005 2.9231 N.3 1 noname 0.0020 29 H1 -0.1555 0.7691 2.4414 H 1 noname 0.0655 30 H2 -0.5738 3.2445 -1.5394 H 1 noname 0.1371 31 H3 -0.4814 -0.1964 -2.4128 H 1 noname 0.0640 32 H4 0.0189 -2.0263 -0.8154 H 1 noname 0.0639 33 H5 0.3164 -1.6216 2.7736 H 1 noname 0.1357 34 H6 -2.1268 0.1343 -2.2421 H 1 noname 0.0324 35 H7 -2.8828 0.6982 -3.7516 H 1 noname 0.0324 36 H8 -1.1841 0.1667 -3.7516 H 1 noname 0.0324 37 H9 2.3162 -4.2213 -1.3275 H 1 noname 0.0839 38 H10 -0.9307 -6.0802 0.8327 H 1 noname 0.0631 39 H11 0.8487 -6.2687 -0.9363 H 1 noname 0.0639 40 H12 -1.8735 -2.5975 6.4169 H 1 noname 0.0312 41 H13 -1.1825 -1.3928 5.3036 H 1 noname 0.0312 42 H14 -2.9300 -1.3928 5.6418 H 1 noname 0.0312 43 H15 -5.0103 -6.5603 1.1993 H 1 noname 0.1013 44 H16 -5.4715 -5.4487 3.4802 H 1 noname 0.1552 @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 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 2 20 17 20 2 21 17 21 1 22 18 19 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 24 28 1 30 24 25 1 31 27 28 1 32 4 29 1 33 5 30 1 34 6 31 1 35 9 32 1 36 10 33 1 37 12 34 1 38 12 35 1 39 12 36 1 40 16 37 1 41 18 38 1 42 19 39 1 43 26 40 1 44 26 41 1 45 26 42 1 46 27 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1