@MOLECULE 125504 66 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.7453 -0.8902 6.8725 Cl 1 noname -0.0427 2 C1 -7.6500 -0.0044 5.9104 C.2 1 noname 0.0285 3 N1 -7.0284 -0.7461 4.9523 N.2 1 noname -0.2247 4 C2 -7.3839 1.3802 6.1023 C.2 1 noname 0.0389 5 C3 -6.1219 -0.1820 4.1108 C.2 1 noname -0.0075 6 N2 -7.9952 1.9709 7.1566 N.3 1 noname 0.0960 7 C4 -6.4689 1.9906 5.2069 C.2 1 noname -0.0129 8 C5 -5.8280 1.2041 4.2175 C.2 1 noname 0.0059 9 S1 -8.0883 3.5564 7.8078 S 1 noname -0.1235 10 N3 -4.9191 1.5221 3.2571 N.3 1 noname 0.0159 11 O1 -8.9798 3.4287 9.1465 O.2 1 noname -0.1906 12 O2 -8.9023 4.5079 6.7967 O.2 1 noname -0.1906 13 N4 -6.4897 4.1936 8.2201 N.3 1 noname 0.0118 14 C6 -4.0862 2.4039 2.6228 C.2 1 noname 0.0634 15 C7 -5.9260 3.4561 9.3526 C.3 1 noname 0.0057 16 C8 -6.5356 5.6072 8.6289 C.3 1 noname 0.0057 17 N5 -3.6054 1.6128 1.6145 N.2 1 noname -0.2453 18 C9 -3.6402 3.7689 2.7760 C.2 1 noname 0.0134 19 C10 -2.6777 2.0230 0.7063 C.2 1 noname 0.0182 20 C11 -4.0758 4.8678 3.5980 C.2 1 noname 0.0827 21 C12 -2.6208 4.1447 1.8451 C.2 1 noname 0.0039 22 C13 -2.1365 3.3280 0.8177 C.2 1 noname -0.0281 23 N6 -3.3923 6.0560 3.6186 N.2 1 noname -0.2172 24 N7 -5.2896 4.8823 4.2235 N.2 1 noname -0.2385 25 C14 -1.1448 3.9844 -0.0893 C.3 1 noname 0.0338 26 C15 -3.8386 7.2051 4.1713 C.2 1 noname 0.0964 27 C16 -5.7467 6.0336 4.7893 C.2 1 noname 0.0686 28 N8 -1.6676 4.5278 -1.4095 N.3 1 noname -0.2919 29 C17 0.1861 3.1733 -0.1392 C.3 1 noname -0.0453 30 N9 -5.0479 7.1876 4.7584 N.2 1 noname -0.2274 31 N10 -3.1016 8.3165 3.9828 N.3 1 noname -0.0771 32 C18 -7.0622 6.1591 5.3246 C.3 1 noname 0.0696 33 C19 -3.0243 5.1999 -1.3339 C.3 1 noname 0.0225 34 C20 -0.6691 5.2074 -2.3191 C.3 1 noname 0.0225 35 C21 -3.1754 6.6384 -1.9277 C.3 1 noname 0.0595 36 C22 -0.6404 6.7542 -2.1436 C.3 1 noname 0.0595 37 O3 -1.9478 7.4012 -2.1337 O.3 1 noname -0.3786 38 H1 -5.6437 -0.8235 3.3706 H 1 noname 0.0857 39 H2 -8.4343 1.1279 7.4981 H 1 noname 0.1517 40 H3 -6.2593 3.0578 5.2788 H 1 noname 0.0658 41 H4 -4.8018 0.6537 2.7549 H 1 noname 0.1358 42 H5 -6.0168 2.3853 9.1702 H 1 noname 0.0409 43 H6 -4.8741 3.7170 9.4686 H 1 noname 0.0409 44 H7 -6.4675 3.7170 10.2619 H 1 noname 0.0409 45 H8 -6.5377 5.6709 9.7170 H 1 noname 0.0409 46 H9 -5.6621 6.1275 8.2361 H 1 noname 0.0409 47 H10 -7.4411 6.0698 8.2361 H 1 noname 0.0409 48 H11 -2.3789 1.3315 -0.0816 H 1 noname 0.0843 49 H12 -2.1757 5.1365 1.9254 H 1 noname 0.0635 50 H13 -0.9540 4.9439 0.3914 H 1 noname 0.0515 51 H14 0.5242 2.9672 0.8763 H 1 noname 0.0250 52 H15 0.0190 2.2329 -0.6644 H 1 noname 0.0250 53 H16 0.9453 3.7528 -0.6644 H 1 noname 0.0250 54 H17 -2.0963 8.2498 3.9121 H 1 noname 0.1273 55 H18 -3.5543 9.2166 3.9121 H 1 noname 0.1273 56 H19 -7.0133 6.1545 6.4135 H 1 noname 0.0312 57 H20 -7.5049 7.0954 4.9848 H 1 noname 0.0312 58 H21 -7.6741 5.3235 4.9848 H 1 noname 0.0312 59 H22 -3.6707 4.5653 -1.9401 H 1 noname 0.0454 60 H23 -3.2108 5.3051 -0.2651 H 1 noname 0.0454 61 H24 0.3077 4.8406 -2.0038 H 1 noname 0.0454 62 H25 -1.0220 5.0161 -3.3325 H 1 noname 0.0454 63 H26 -3.5772 6.5184 -2.9338 H 1 noname 0.0579 64 H27 -3.7226 7.2235 -1.1886 H 1 noname 0.0579 65 H28 -0.2358 6.9515 -1.1508 H 1 noname 0.0579 66 H29 -0.1456 7.1625 -3.0248 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 18 20 1 21 18 21 2 22 19 22 2 23 20 23 2 24 20 24 1 25 21 22 1 26 25 22 1 27 23 26 1 28 24 27 2 29 25 28 1 30 25 29 1 31 26 30 2 32 26 31 1 33 27 32 1 34 27 30 1 35 28 33 1 36 28 34 1 37 33 35 1 38 34 36 1 39 35 37 1 40 36 37 1 41 5 38 1 42 6 39 1 43 7 40 1 44 10 41 1 45 15 42 1 46 15 43 1 47 15 44 1 48 16 45 1 49 16 46 1 50 16 47 1 51 19 48 1 52 21 49 1 53 25 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 31 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 35 63 1 67 35 64 1 68 36 65 1 69 36 66 1 @SUBSTRUCTURE 1 noname 1