@MOLECULE 251660 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.5980 -1.8586 2.6762 Cl 1 noname -0.0818 2 C1 -1.7444 -0.6919 1.8067 C.2 1 noname 0.0017 3 C2 -0.4549 -1.0088 1.2830 C.2 1 noname -0.0034 4 C3 -2.3236 0.6008 1.6049 C.2 1 noname -0.0098 5 C4 0.2341 0.0082 0.5509 C.2 1 noname -0.0670 6 C5 -1.6405 1.6241 0.8834 C.2 1 noname 0.0003 7 N1 1.4474 0.0348 -0.0696 N.3 1 noname -0.0074 8 C6 -0.3529 1.2852 0.3721 C.2 1 noname 0.0075 9 C7 2.4123 -0.9588 -0.1443 C.2 1 noname 0.0814 10 C8 1.5737 1.2860 -0.5911 C.2 1 noname 0.0070 11 N2 0.4936 2.0448 -0.3258 N.2 1 noname -0.2443 12 N3 3.6181 -0.7889 -0.7757 N.2 1 noname -0.2218 13 N4 2.1964 -2.1494 0.4921 N.2 1 noname -0.2363 14 N5 2.6405 1.7097 -1.2826 N.3 1 noname -0.0922 15 C9 4.5865 -1.7500 -0.7195 C.2 1 noname 0.0710 16 C10 3.0980 -3.1626 0.5875 C.2 1 noname 0.0547 17 C11 3.2211 2.8119 -0.6222 C.3 1 noname -0.0089 18 N6 5.8877 -1.5725 -1.1705 N.3 1 noname -0.0760 19 C12 4.3536 -2.9524 -0.0156 C.2 1 noname 0.0308 20 C13 2.7805 -4.4074 1.2812 C.3 1 noname 0.1179 21 C14 6.9792 -1.9487 -0.2811 C.3 1 noname 0.0633 22 C15 6.2367 -0.8632 -2.3857 C.3 1 noname 0.0286 23 O1 5.4139 -3.8489 0.1168 O.3 1 noname -0.2578 24 S1 2.3832 -4.0518 3.0004 S 1 noname 0.0491 25 C16 1.5795 -5.0745 0.6077 C.3 1 noname -0.0376 26 C17 3.9863 -5.3471 1.2202 C.3 1 noname -0.0376 27 C18 6.6247 -3.1821 0.5914 C.3 1 noname 0.0719 28 C19 7.2894 -0.5523 0.3755 C.3 1 noname 0.0650 29 C20 7.0362 0.4139 -2.0054 C.3 1 noname 0.0600 30 O2 3.7184 -3.7102 3.7932 O.2 1 noname -0.1898 31 O3 1.6870 -5.3215 3.6570 O.2 1 noname -0.1898 32 C21 1.2625 -2.6454 3.0787 C.3 1 noname 0.0468 33 O4 7.4312 0.5426 -0.6155 O.3 1 noname -0.3782 34 H1 -0.0118 -1.9927 1.4368 H 1 noname 0.0659 35 H2 -3.3125 0.8119 2.0119 H 1 noname 0.0638 36 H3 -2.0783 2.6107 0.7312 H 1 noname 0.0646 37 H4 2.9495 1.2783 -2.1419 H 1 noname 0.1306 38 H5 3.1464 2.6701 0.4559 H 1 noname 0.0396 39 H6 4.2703 2.8940 -0.9061 H 1 noname 0.0396 40 H7 2.6954 3.7236 -0.9061 H 1 noname 0.0396 41 H8 7.8568 -2.3653 -0.7753 H 1 noname 0.0520 42 H9 6.9025 -1.5284 -2.9355 H 1 noname 0.0459 43 H10 5.2907 -0.5513 -2.8282 H 1 noname 0.0459 44 H11 0.8988 -5.4526 1.3705 H 1 noname 0.0253 45 H12 1.0599 -4.3450 -0.0136 H 1 noname 0.0253 46 H13 1.9242 -5.9011 -0.0136 H 1 noname 0.0253 47 H14 4.3050 -5.5954 2.2326 H 1 noname 0.0253 48 H15 3.7095 -6.2597 0.6923 H 1 noname 0.0253 49 H16 4.8036 -4.8557 0.6923 H 1 noname 0.0253 50 H17 7.4230 -3.9130 0.4619 H 1 noname 0.0589 51 H18 6.3775 -2.8159 1.5879 H 1 noname 0.0589 52 H19 6.4186 -0.2785 0.9712 H 1 noname 0.0583 53 H20 8.2691 -0.6310 0.8466 H 1 noname 0.0583 54 H21 7.9839 0.3596 -2.5413 H 1 noname 0.0580 55 H22 6.3674 1.2596 -2.1653 H 1 noname 0.0580 56 H23 1.0641 -2.3965 4.1212 H 1 noname 0.0426 57 H24 1.7183 -1.7894 2.5811 H 1 noname 0.0426 58 H25 0.3263 -2.8987 2.5811 H 1 noname 0.0426 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 1 15 10 11 2 16 12 15 1 17 13 16 2 18 14 17 1 19 15 18 1 20 15 19 2 21 16 20 1 22 16 19 1 23 21 18 1 24 18 22 1 25 19 23 1 26 20 24 1 27 20 25 1 28 20 26 1 29 21 27 1 30 21 28 1 31 22 29 1 32 23 27 1 33 24 30 2 34 24 31 2 35 24 32 1 36 28 33 1 37 29 33 1 38 3 34 1 39 4 35 1 40 6 36 1 41 14 37 1 42 17 38 1 43 17 39 1 44 17 40 1 45 21 41 1 46 22 42 1 47 22 43 1 48 25 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @SUBSTRUCTURE 1 noname 1