@MOLECULE 172272 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3236 3.9835 0.0072 Cl 1 noname -0.0721 2 C1 1.4966 2.5133 0.0252 C.2 1 noname 0.0293 3 C2 2.2460 1.3110 -0.1683 C.2 1 noname 0.0238 4 C3 0.0897 2.5330 0.2322 C.2 1 noname -0.0102 5 C4 3.6214 1.3396 -0.3673 C.2 1 noname 0.0200 6 C5 1.5183 0.0718 -0.1486 C.2 1 noname 0.0063 7 C6 -0.5808 1.2841 0.2428 C.2 1 noname -0.0200 8 O1 4.2511 0.2727 -0.5339 O.2 1 noname -0.2946 9 N1 4.2723 2.5108 -0.3805 N.3 1 noname -0.0787 10 C7 0.0806 0.0057 0.0568 C.2 1 noname -0.0233 11 C8 5.6674 2.5398 -0.5824 C.3 1 noname -0.0085 12 C9 -0.6911 -1.2686 0.0805 C.2 1 noname -0.0055 13 C10 -2.1396 -1.3703 0.2861 C.2 1 noname 0.0128 14 C11 0.0140 -2.5219 -0.1102 C.2 1 noname -0.0221 15 C12 -2.9408 -0.3632 0.4748 C.1 1 noname -0.0195 16 C13 -2.8247 -2.6154 0.2981 C.2 1 noname 0.0214 17 C14 -0.7045 -3.7409 -0.0904 C.2 1 noname -0.0095 18 C15 -3.5495 0.6544 0.6303 C.1 1 noname -0.0302 19 N2 -2.0627 -3.7338 0.1084 N.2 1 noname -0.2600 20 C16 -4.2681 -2.6956 0.5026 C.3 1 noname 0.0440 21 C17 -4.0878 1.8174 0.7769 C.2 1 noname -0.0362 22 C18 -4.9197 -3.3551 -0.7145 C.3 1 noname -0.0597 23 C19 -4.5859 2.5235 -0.3509 C.2 1 noname 0.0136 24 C20 -4.2493 2.3818 2.0821 C.2 1 noname -0.0279 25 N3 -5.2675 3.6954 -0.1167 N.2 1 noname -0.2744 26 C21 -4.3822 2.0241 -1.7076 C.3 1 noname 0.0383 27 C22 -4.9587 3.5996 2.3022 C.2 1 noname -0.0443 28 C23 -5.4744 4.2307 1.1414 C.2 1 noname 0.0140 29 N4 -6.1747 5.3663 1.2662 N.3 1 noname -0.1210 30 H1 -0.4526 3.4674 0.3768 H 1 noname 0.0638 31 H2 2.0775 -0.8523 -0.2950 H 1 noname 0.0637 32 H3 -1.6589 1.3080 0.4020 H 1 noname 0.0629 33 H4 3.7261 3.3490 -0.2421 H 1 noname 0.1309 34 H5 6.1740 2.5504 0.3827 H 1 noname 0.0396 35 H6 5.9719 1.6560 -1.1429 H 1 noname 0.0396 36 H7 5.9349 3.4356 -1.1429 H 1 noname 0.0396 37 H8 1.0920 -2.5480 -0.2697 H 1 noname 0.0645 38 H9 -0.2045 -4.6993 -0.2303 H 1 noname 0.0839 39 H10 -4.4137 -3.3598 1.3544 H 1 noname 0.0329 40 H11 -4.6220 -1.6656 0.5479 H 1 noname 0.0329 41 H12 -4.8654 -4.4390 -0.6130 H 1 noname 0.0234 42 H13 -5.9636 -3.0481 -0.7786 H 1 noname 0.0234 43 H14 -4.3945 -3.0481 -1.6189 H 1 noname 0.0234 44 H15 -3.8167 1.8658 2.9392 H 1 noname 0.0637 45 H16 -4.3837 0.9341 -1.6976 H 1 noname 0.0296 46 H17 -5.1855 2.3826 -2.3512 H 1 noname 0.0296 47 H18 -3.4252 2.3826 -2.0869 H 1 noname 0.0296 48 H19 -5.0982 4.0222 3.2972 H 1 noname 0.0656 49 H20 -5.6942 6.2534 1.3132 H 1 noname 0.1257 50 H21 -7.1832 5.3351 1.3132 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 10 1 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 3 19 16 19 2 20 16 20 1 21 17 19 1 22 18 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 23 26 1 28 24 27 2 29 25 28 2 30 27 28 1 31 28 29 1 32 4 30 1 33 6 31 1 34 7 32 1 35 9 33 1 36 11 34 1 37 11 35 1 38 11 36 1 39 14 37 1 40 17 38 1 41 20 39 1 42 20 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 24 44 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 29 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1