@MOLECULE 125511 67 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 -9.0110 3.6547 7.9364 Cl 1 noname -0.0427 2 C1 -7.6785 3.4307 6.9264 C.2 1 noname 0.0284 3 N1 -7.5357 2.2369 6.2483 N.2 1 noname -0.2247 4 C2 -6.7223 4.4762 6.7892 C.2 1 noname 0.0389 5 C3 -6.4848 1.9613 5.4028 C.2 1 noname -0.0076 6 N2 -6.8373 5.6442 7.4358 N.3 1 noname 0.0960 7 C4 -5.6404 4.1929 5.9197 C.2 1 noname -0.0130 8 C5 -5.4850 2.9655 5.2157 C.2 1 noname 0.0059 9 S1 -7.7081 6.7250 6.4892 S 1 noname -0.1235 10 N3 -4.4983 2.6187 4.3608 N.3 1 noname 0.0137 11 O1 -7.3073 8.2134 6.8793 O.2 1 noname -0.1906 12 O2 -9.2641 6.5127 6.7375 O.2 1 noname -0.1906 13 N4 -7.3472 6.4492 4.8178 N.3 1 noname 0.0118 14 C6 -3.3192 2.9056 3.7196 C.2 1 noname 0.0506 15 C7 -7.9845 7.4836 4.0045 C.3 1 noname 0.0057 16 C8 -7.8528 5.1363 4.4203 C.3 1 noname 0.0057 17 N5 -3.2184 1.7508 2.9996 N.2 1 noname -0.2489 18 C9 -2.3059 3.9485 3.6210 C.2 1 noname 0.0033 19 C10 -2.1917 1.4522 2.1810 C.2 1 noname 0.0095 20 C11 -2.2245 5.2964 4.1689 C.2 1 noname 0.0271 21 C12 -1.1928 3.5695 2.8076 C.2 1 noname -0.0103 22 C13 -1.1108 2.3582 2.0783 C.2 1 noname -0.0325 23 N6 -1.1731 6.1593 3.8524 N.2 1 noname -0.2618 24 C14 -3.2195 5.7905 5.0592 C.2 1 noname -0.0088 25 C15 0.0661 2.1450 1.1774 C.3 1 noname 0.0338 26 C16 -0.9990 7.4298 4.3438 C.2 1 noname 0.0544 27 C17 -3.0625 7.0930 5.5798 C.2 1 noname 0.0386 28 N7 -0.1117 2.6587 -0.2429 N.3 1 noname -0.2919 29 C18 0.6923 0.7104 1.3534 C.3 1 noname -0.0453 30 N8 -1.9737 7.8470 5.2129 N.2 1 noname -0.2517 31 C19 0.1350 8.2700 3.9702 C.3 1 noname 0.0669 32 N9 -3.9713 7.5923 6.4285 N.3 1 noname -0.1161 33 C20 -0.8548 3.9749 -0.4456 C.3 1 noname 0.0225 34 C21 1.1041 2.4799 -1.1226 C.3 1 noname 0.0225 35 C22 -0.3091 4.9876 -1.5157 C.3 1 noname 0.0595 36 C23 1.9378 3.7810 -1.3128 C.3 1 noname 0.0595 37 O3 1.1467 4.9338 -1.7468 O.3 1 noname -0.3786 38 H1 -6.4460 0.9927 4.9045 H 1 noname 0.0857 39 H2 -6.4051 5.6941 8.3473 H 1 noname 0.1517 40 H3 -4.8827 4.9647 5.7845 H 1 noname 0.0658 41 H4 -4.7774 1.6989 4.0507 H 1 noname 0.1358 42 H5 -8.4428 8.2273 4.6564 H 1 noname 0.0409 43 H6 -7.2352 7.9641 3.3754 H 1 noname 0.0409 44 H7 -8.7506 7.0304 3.3754 H 1 noname 0.0409 45 H8 -8.0789 4.5493 5.3104 H 1 noname 0.0409 46 H9 -8.7588 5.2602 3.8270 H 1 noname 0.0409 47 H10 -7.0977 4.6206 3.8270 H 1 noname 0.0409 48 H11 -2.2339 0.5159 1.6244 H 1 noname 0.0843 49 H12 -0.3464 4.2528 2.7385 H 1 noname 0.0634 50 H13 -4.0826 5.1850 5.3361 H 1 noname 0.0679 51 H14 0.8067 2.8645 1.5267 H 1 noname 0.0515 52 H15 0.7908 0.4847 2.4152 H 1 noname 0.0250 53 H16 0.0440 -0.0292 0.8834 H 1 noname 0.0250 54 H17 1.6753 0.6828 0.8834 H 1 noname 0.0250 55 H18 0.6285 8.6357 4.8706 H 1 noname 0.0312 56 H19 0.8414 7.6858 3.3805 H 1 noname 0.0312 57 H20 -0.2183 9.1159 3.3805 H 1 noname 0.0312 58 H21 -3.8927 8.5471 6.7484 H 1 noname 0.1257 59 H22 -4.7350 7.0138 6.7484 H 1 noname 0.1257 60 H23 -1.8381 3.6732 -0.8064 H 1 noname 0.0454 61 H24 -0.7590 4.4856 0.5126 H 1 noname 0.0454 62 H25 1.7449 1.7788 -0.5879 H 1 noname 0.0454 63 H26 0.7117 2.2190 -2.1055 H 1 noname 0.0454 64 H27 -0.7440 4.6987 -2.4725 H 1 noname 0.0579 65 H28 -0.4814 5.9880 -1.1186 H 1 noname 0.0579 66 H29 2.3182 4.0620 -0.3308 H 1 noname 0.0579 67 H30 2.6310 3.5979 -2.1339 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 24 50 1 54 25 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 33 60 1 64 33 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 35 65 1 69 36 66 1 70 36 67 1 @SUBSTRUCTURE 1 noname 1